<?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-KIMIK2075</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000020593</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">25-Apr-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="0.5376"
                        y3="-0.1647"
                        z3="-2.3943"/>
                  <atom elementType="O" id="a2" x3="0.0709" y3="0.7078" z3="1.7619"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-3.2259"
                        y3="-2.1343"
                        z3="0.5713"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.4059"
                        y3="-0.1380"
                        z3="-0.9595"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.6362"
                        y3="-1.2181"
                        z3="-0.5977"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.7672"
                        y3="-0.5463"
                        z3="-0.3676"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.1032"
                        y3="1.2507"
                        z3="-0.5659"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.0099"
                        y3="-0.8389"
                        z3="-1.1332"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.2288"
                        y3="-0.1781"
                        z3="0.9164"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.0501"
                        y3="-1.9143"
                        z3="-0.8376"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.2976"
                        y3="1.5886"
                        z3="0.7803"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.4934"
                        y3="0.7236"
                        z3="1.8828"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.5898"
                        y3="-1.4134"
                        z3="-1.1302"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.4650"
                        y3="2.2191"
                        z3="-1.5198"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.4981"
                        y3="-0.6227"
                        z3="1.3518"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-0.8678"
                        y3="2.8031"
                        z3="1.1731"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.8329"
                        y3="-1.8550"
                        z3="-0.6753"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-1.0131"
                        y3="3.4492"
                        z3="-1.1376"/>
                  <atom elementType="C"
                        id="a19"
                        x3="4.2923"
                        y3="-1.4520"
                        z3="0.5665"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-1.2218"
                        y3="3.7376"
                        z3="0.2075"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-4.2847"
                        y3="-3.1225"
                        z3="0.8322"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-3.5416"
                        y3="-0.8811"
                        z3="1.2751"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-0.3442"
                        y3="-2.1879"
                        z3="-1.0242"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-0.6760"
                        y3="-1.3667"
                        z3="0.4874"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.3659"
                        y3="0.1298"
                        z3="-0.7732"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.9589"
                        y3="-0.7378"
                        z3="-2.2253"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.7364"
                        y3="-2.8470"
                        z3="-1.3242"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-3.9949"
                        y3="-1.6186"
                        z3="-1.3136"/>
                  <atom elementType="H"
                        id="a29"
                        x3="1.6938"
                        y3="0.3804"
                        z3="2.9055"/>
                  <atom elementType="H"
                        id="a30"
                        x3="1.8956"
                        y3="1.7451"
                        z3="1.8162"/>
                  <atom elementType="H"
                        id="a31"
                        x3="2.2706"
                        y3="-1.7731"
                        z3="-2.1059"/>
                  <atom elementType="H"
                        id="a32"
                        x3="0.2710"
                        y3="-1.0353"
                        z3="-2.7336"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-0.3469"
                        y3="2.0325"
                        z3="-2.5840"/>
                  <atom elementType="H"
                        id="a34"
                        x3="3.8745"
                        y3="-0.3199"
                        z3="2.3274"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-1.0191"
                        y3="3.0273"
                        z3="2.2251"/>
                  <atom elementType="H"
                        id="a36"
                        x3="4.4354"
                        y3="-2.5134"
                        z3="-1.2939"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-1.2880"
                        y3="4.1762"
                        z3="-1.8965"/>
                  <atom elementType="H"
                        id="a38"
                        x3="5.2601"
                        y3="-1.7849"
                        z3="0.9283"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-1.6554"
                        y3="4.6887"
                        z3="0.5006"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-4.0501"
                        y3="-4.0721"
                        z3="0.3384"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-5.2636"
                        y3="-2.7798"
                        z3="0.4779"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-4.3564"
                        y3="-3.3354"
                        z3="1.9045"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-3.7962"
                        y3="-1.0886"
                        z3="2.3216"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-4.3906"
                        y3="-0.3550"
                        z3="0.8235"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-2.6835"
                        y3="-0.2068"
                        z3="1.3238"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a32" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a21" order="S"/>
                  <bond atomRefs2="a3 a22" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a23" order="S"/>
                  <bond atomRefs2="a5 a24" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a12 a29" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a33" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a34" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a35" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a36" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a37" order="S"/>
                  <bond atomRefs2="a19 a38" order="S"/>
                  <bond atomRefs2="a20 a39" order="S"/>
                  <bond atomRefs2="a21 a41" order="S"/>
                  <bond atomRefs2="a21 a40" order="S"/>
                  <bond atomRefs2="a21 a42" order="S"/>
                  <bond atomRefs2="a22 a43" order="S"/>
                  <bond atomRefs2="a22 a44" order="S"/>
                  <bond atomRefs2="a22 a45" order="S"/>
               </bondArray>
               <formula concise="C 19 H 23 N 1 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">274.2087999999998</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/C19H23NO2/c1-20(2)13-7-12-19(21)16-9-4-3-8-15(16)14-22-18-11-6-5-10-17(18)19/h3-6,8-11,21H,7,12-14H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,22,19,17,18,20,8,15,13,14,16,5,10,12,9,6,7,11,4,3,1,2/E:(1,2)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,15.3,16.3,17.3,18.3/rA:45OONCCC3C3CC3CC3CC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s4;s5;s6;s3s8;s2s7;s2s9;s6;s7;s9;s11;s13;s14;s15s17;s16s18;s3;s3;s5;s5;s8;s8;s10;s10;s12;s12;s13;s1;s14;s15;s16;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;/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-26770.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=000020593.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000020593</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="45">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="45">16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="45">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 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="45">0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="45">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="47">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="47">1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 10 10 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 20 21 21 21 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="47">4 32 11 12 10 21 22 5 6 7 8 23 24 9 13 11 14 10 25 26 12 15 27 28 16 29 30 17 31 18 33 19 34 20 35 19 36 20 37 38 39 40 41 42 43 44 45</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="47">1.4411 0.9717 1.3694 1.4277 1.4368 1.4716 1.4716 1.5439 1.5395 1.5306 1.5224 1.0989 1.096 1.4133 1.4178 1.4015 1.4066 1.5251 1.093 1.098 1.5125 1.4136 1.0978 1.0985 1.398 1.0972 1.0998 1.3954 1.0878 1.3999 1.0869 1.3911 1.0887 1.3896 1.0862 1.384 1.0859 1.3914 1.0863 1.0855 1.0856 1.0957 1.096 1.0956 1.0968 1.0961 1.0924</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="47">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="83">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="83">4 11 10 10 21 1 1 1 5 5 6 4 4 4 8 8 23 4 4 9 4 4 11 5 5 5 10 10 25 6 6 12 3 3 3 8 8 27 2 2 7 2 2 2 9 9 29 6 6 17 7 7 18 9 9 19 11 11 20 13 13 19 14 14 20 15 15 17 16 16 18 3 3 3 40 40 41 3 3 3 43 43 44</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="83">1 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 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 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="83">32 12 21 22 22 5 6 7 6 7 7 8 23 24 23 24 24 9 13 13 11 14 14 10 25 26 25 26 26 12 15 15 8 27 28 27 28 28 7 16 16 9 29 30 29 30 30 17 31 31 18 33 33 19 34 34 20 35 35 19 36 36 20 37 37 17 38 38 18 39 39 40 41 42 41 42 42 43 44 45 44 45 45</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="83">109.8279 108.7661 111.3894 111.3977 109.4338 106.3828 107.2815 107.653 108.736 110.4864 115.8409 110.6332 110.3096 110.5731 108.8481 110.4431 105.9174 124.6813 117.9325 117.2917 120.7907 122.3986 116.7258 111.8164 113.5027 109.3235 109.8128 106.8222 105.1369 125.2396 119.417 115.2939 112.4262 109.8483 111.1554 108.5593 108.23 106.4044 119.7449 117.8487 122.4055 115.0697 104.9186 111.6849 108.6788 109.706 106.27 122.3482 120.9603 116.6901 121.3668 121.1883 117.4348 121.7518 119.9329 118.3146 119.5303 120.5469 119.9139 119.7383 120.0292 120.2324 120.3181 119.7641 119.9133 119.379 120.243 120.3767 119.6136 120.22 120.166 110.3658 112.0446 110.5545 108.4531 106.6596 108.5848 110.1823 112.2011 112.2384 107.7038 104.8667 109.2998</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="83">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="119">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="119">32 32 32 12 12 11 11 11 21 21 21 22 22 22 10 10 10 22 22 22 10 10 10 21 21 21 1 1 1 6 6 6 7 7 7 1 1 5 5 7 7 1 1 5 5 6 6 4 4 4 23 23 23 24 24 24 4 4 13 13 4 4 9 9 4 4 14 14 4 4 11 11 5 5 5 25 25 25 26 26 26 6 6 6 15 15 15 6 6 12 12 2 2 7 7 6 6 31 31 7 7 33 33 9 9 34 34 11 11 35 35 13 13 36 36 14 14 37 37</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="119">1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="119">4 4 4 11 11 12 12 12 10 10 10 10 10 10 21 21 21 21 21 21 22 22 22 22 22 22 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 13 13 13 13 11 11 11 11 14 14 14 14 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="119">5 6 7 7 16 9 29 30 8 27 28 8 27 28 40 41 42 40 41 42 43 44 45 43 44 45 8 23 24 8 23 24 8 23 24 9 13 9 13 9 13 11 14 11 14 11 14 10 25 26 10 25 26 10 25 26 12 15 12 15 17 31 17 31 2 16 2 16 18 33 18 33 3 27 28 3 27 28 3 27 28 2 29 30 2 29 30 19 34 19 34 20 35 20 35 19 36 19 36 20 37 20 37 17 38 17 38 18 39 18 39 15 38 15 38 16 39 16 39</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="119">-23.7827 92.4548 -142.232 74.9255 -105.4262 -84.6463 155.9778 41.2718 176.9256 -62.0736 55.4193 54.4281 175.4289 -67.0782 58.0185 -62.951 175.7797 -178.3608 60.6696 -60.5996 172.8476 52.8512 -70.6896 49.2318 -70.7646 165.6946 -66.1856 54.3081 171.1329 178.5573 -60.949 55.8758 50.3826 170.8763 -72.2989 154.8079 -28.8301 -90.5191 85.843 34.5731 -149.0648 -178.3714 5.0886 65.8514 -110.6886 -58.3381 125.1219 177.7869 -57.3091 59.7066 56.4256 -178.6704 -61.6546 -59.4559 65.4481 -177.5362 -3.0444 179.6392 -179.4276 3.2559 -179.1795 0.3895 -2.5456 177.0235 5.2315 -174.4001 -178.0391 2.3293 175.6177 -3.1981 -1.0547 -179.8705 61.1227 -60.6145 -175.7166 -65.8048 172.458 57.3559 -179.3135 58.9493 -56.1529 28.5679 145.8371 -98.3634 -154.0174 -36.7483 79.0513 -2.1164 178.196 -179.6924 0.62 178.2918 -0.6241 -2.0699 179.0141 0.5326 -179.559 -179.0538 0.8547 -0.4582 -179.684 178.4003 -0.8254 0.0381 -179.5367 179.7306 0.1558 0.4476 -179.3342 179.3704 -0.4114 0.7604 -179.6654 -179.1478 0.4264 0.7771 -179.441 -179.9983 -0.2164</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="119">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">259</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">270</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">45</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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= 15931 NPrTT= 80731 LenC2= 14401 LenP2D= 45786.</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= 266 RedAO= T EigKep= 5.44D-04 NBF= 266</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266</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 17 out of a maximum of 259</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="129">0.00016 0.00305 0.00442 0.00473 0.00510 0.00701 0.00746 0.00815 0.01126 0.01233 0.01350 0.01518 0.01800 0.01994 0.02010 0.02023 0.02055 0.02077 0.02121 0.02146 0.02171 0.02192 0.02213 0.02218 0.02248 0.02279 0.02553 0.03589 0.03834 0.04219 0.04459 0.04857 0.04944 0.05110 0.05677 0.06975 0.07026 0.07161 0.07430 0.07458 0.07662 0.08281 0.08425 0.08607 0.08754 0.09699 0.11804 0.12170 0.12393 0.12740 0.13158 0.13656 0.15364 0.15551 0.15899 0.15997 0.15999 0.16000 0.16000 0.16003 0.16008 0.16010 0.16020 0.16023 0.16105 0.16124 0.16393 0.17936 0.18154 0.18810 0.20302 0.21813 0.21966 0.22007 0.22425 0.22613 0.22722 0.22871 0.23792 0.25058 0.25589 0.27615 0.28506 0.29539 0.30013 0.30359 0.31396 0.32387 0.33606 0.33740 0.33849 0.33955 0.33974 0.34010 0.34046 0.34113 0.34123 0.34173 0.34225 0.34455 0.34511 0.34707 0.35002 0.35107 0.35246 0.35263 0.35291 0.35333 0.35353 0.35404 0.35495 0.35815 0.36372 0.38836 0.40227 0.40939 0.41340 0.41682 0.41947 0.42938 0.45218 0.45459 0.45833 0.46081 0.46905 0.47186 0.47677 0.48388 0.52997</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-8.43057322D-09.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00088542 0.00000063</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000146 0.00000141</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="249">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="249">2.79798 1.87164 2.68216 2.78570 2.80447 2.79026 2.79458 2.95033 2.93692 2.90382 2.91267 2.10285 2.07811 2.69470 2.67991 2.68052 2.67143 2.91678 2.08906 2.09355 2.89711 2.68283 2.09561 2.12302 2.66344 2.08912 2.09751 2.66506 2.06642 2.67212 2.06430 2.66251 2.07539 2.67030 2.06893 2.66752 2.07044 2.67101 2.07025 2.07017 2.07055 2.08858 2.11860 2.08813 2.08796 2.11788 2.08414 1.87859 2.05130 1.94503 1.97698 1.95295 1.87903 1.92229 1.84032 1.92454 1.99267 1.90270 1.99407 1.86840 1.93338 1.91943 1.89595 1.84693 2.14038 2.07390 2.06872 2.09608 2.12687 2.06021 1.96137 1.91091 1.92661 1.92272 1.88753 1.85143 2.21613 2.07694 1.99010 1.98610 1.86980 1.94123 1.90473 1.89421 1.86354 2.09479 2.06005 2.12364 2.08007 1.79880 1.88566 1.91942 1.88764 1.88335 2.12780 2.06494 2.08981 2.10966 2.06229 2.11115 2.12771 2.07418 2.08129 2.08658 2.07213 2.12443 2.08646 2.09417 2.10242 2.09865 2.08884 2.09567 2.07814 2.09781 2.10705 2.08744 2.09319 2.10256 1.91572 1.97979 1.91508 1.88253 1.88606 1.88206 1.90537 1.97189 1.92942 1.88416 1.87598 1.89410 -0.67227 1.42673 -2.80612 1.26656 -1.97730 -0.80691 -2.93775 1.35487 -2.98620 -0.87933 1.15116 1.07636 -3.09995 -1.06946 0.99120 -1.11585 3.06133 -3.05839 1.11774 -0.98826 3.11312 1.01651 -1.10994 0.89666 -1.19995 2.95678 -1.16805 0.96144 2.96718 3.01756 -1.13614 0.86960 0.86861 2.99811 -1.27934 3.00217 -0.11851 -1.20970 1.95281 0.99088 -2.12979 3.07228 -0.07685 1.01336 -2.13578 -1.14738 1.98667 3.05910 -1.08152 0.95038 0.95782 3.10039 -1.15090 -1.05599 1.08658 3.11847 0.01391 -3.13341 3.13464 -0.01267 -3.13045 0.04938 0.03119 -3.07216 -0.09200 -3.12751 3.05684 0.02134 3.13889 0.01134 -0.01009 -3.13764 0.94665 -1.14054 3.11799 -1.18926 3.00674 0.98208 3.07770 0.99051 -1.03415 -0.19759 1.87206 -2.35840 2.94948 -1.26406 0.78867 -0.01701 3.12522 3.11958 -0.02137 -3.05487 0.07708 -0.01733 3.11462 -0.01982 3.13926 3.08300 -0.04110 -0.00489 -3.13861 3.12226 -0.01146 0.02864 -3.13289 -3.11359 0.00807 0.00173 -3.14102 -3.12992 0.01051 -0.01017 -3.13172 3.11385 -0.00770 0.00918 -3.13124 -3.14032 0.00245</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">0.000017 0.000004 0.005782 0.000886</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">-2.612838e-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="47">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="47">1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 10 10 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 20 21 21 21 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="47">4 32 11 12 10 21 22 5 6 7 8 23 24 9 13 11 14 10 25 26 12 15 27 28 16 29 30 17 31 18 33 19 34 20 35 19 36 20 37 38 39 40 41 42 43 44 45</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="47">1.4806 0.9904 1.4193 1.4741 1.4841 1.4765 1.4788 1.5612 1.5542 1.5366 1.5413 1.1128 1.0997 1.426 1.4181 1.4185 1.4137 1.5435 1.1055 1.1079 1.5331 1.4197 1.1089 1.1235 1.4094 1.1055 1.11 1.4103 1.0935 1.414 1.0924 1.4089 1.0982 1.4131 1.0948 1.4116 1.0956 1.4134 1.0955 1.0955 1.0957 1.1052 1.1211 1.105 1.1049 1.1207 1.1029</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="47">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="83">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="83">4 11 10 10 21 1 1 1 5 5 6 4 4 4 8 8 23 4 4 9 4 4 11 5 5 5 10 10 25 6 6 12 3 3 3 8 8 27 2 2 7 2 2 2 9 9 29 6 6 17 7 7 18 9 9 19 11 11 20 13 13 19 14 14 20 15 15 17 16 16 18 3 3 3 40 40 41 3 3 3 43 43 44</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="83">1 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 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 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="83">32 12 21 22 22 5 6 7 6 7 7 8 23 24 23 24 24 9 13 13 11 14 14 10 25 26 25 26 26 12 15 15 8 27 28 27 28 28 7 16 16 9 29 30 29 30 30 17 31 31 18 33 33 19 34 34 20 35 35 19 36 36 20 37 37 17 38 38 18 39 39 40 41 42 41 42 42 43 44 45 44 45 45</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="83">107.6351 117.531 111.4418 113.2723 111.8957 107.6606 110.1392 105.4428 110.2679 114.1717 109.0168 114.2518 107.0513 110.7747 109.9753 108.6299 105.8215 122.6347 118.8258 118.5289 120.0967 121.8606 118.0414 112.3784 109.487 110.3868 110.1637 108.1477 106.079 126.975 119.0 114.0244 113.7951 107.1319 111.2245 109.1331 108.5303 106.7732 120.0226 118.0324 121.6757 119.1791 103.0635 108.0403 109.9748 108.1539 107.9082 121.9142 118.3124 119.7374 120.8747 118.1604 120.9599 121.909 118.842 119.249 119.5522 118.7246 121.7208 119.5456 119.9872 120.4595 120.2437 119.6818 120.0729 119.0689 120.1958 120.7253 119.6013 119.9311 120.4676 109.7627 113.4334 109.7262 107.8608 108.0632 107.8343 109.1694 112.9813 110.5476 107.9544 107.4859 108.5241</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="83">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="118">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="118">32 32 32 12 12 11 11 11 21 21 21 22 22 22 10 10 10 22 22 22 10 10 10 21 21 21 1 1 1 6 6 6 7 7 7 1 1 5 5 7 7 1 1 5 5 6 6 4 4 4 23 23 23 24 24 24 4 4 13 13 4 4 9 9 4 4 14 14 4 4 11 11 5 5 5 25 25 25 26 26 26 6 6 6 15 15 15 6 6 12 12 2 2 7 7 6 6 31 31 7 7 33 33 9 9 34 34 11 11 35 35 13 13 36 36 14 14 37</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="118">1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="118">4 4 4 11 11 12 12 12 10 10 10 10 10 10 21 21 21 21 21 21 22 22 22 22 22 22 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 13 13 13 13 11 11 11 11 14 14 14 14 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="118">5 6 7 7 16 9 29 30 8 27 28 8 27 28 40 41 42 40 41 42 43 44 45 43 44 45 8 23 24 8 23 24 8 23 24 9 13 9 13 9 13 11 14 11 14 11 14 10 25 26 10 25 26 10 25 26 12 15 12 15 17 31 17 31 2 16 2 16 18 33 18 33 3 27 28 3 27 28 3 27 28 2 29 30 2 29 30 19 34 19 34 20 35 20 35 19 36 19 36 20 37 20 37 17 38 17 38 18 39 18 39 15 38 15 38 16 39 16</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="118">-38.5181 81.7455 -160.7789 72.5684 -113.2911 -46.2325 -168.3204 77.6281 -171.0969 -50.3819 65.9565 61.6708 -177.6141 -61.2758 56.7914 -63.9337 175.4011 -175.2329 64.042 -56.6232 178.3688 58.2417 -63.5951 51.3749 -68.7522 169.411 -66.9246 55.0864 170.0069 172.8932 -65.0958 49.8247 49.7678 171.7788 -73.3007 172.0115 -6.7899 -69.3106 111.888 56.7733 -122.0281 176.0289 -4.4031 58.061 -122.3709 -65.74 113.828 175.2734 -61.9663 54.4526 54.8791 177.6394 -65.9417 -60.504 62.2563 178.6752 0.7969 -179.5309 179.6017 -0.7261 -179.3618 2.8293 1.7871 -176.0219 -5.2714 -179.1932 175.1442 1.2225 179.8451 0.65 -0.5783 -179.7735 54.2389 -65.3479 178.6474 -68.1395 172.2738 56.2691 176.339 56.7522 -59.2524 -11.3211 107.2609 -135.1263 168.9928 -72.4252 45.1875 -0.9745 179.0621 178.7388 -1.2246 -175.0314 4.4162 -0.9931 178.4545 -1.1356 179.8664 176.6429 -2.3551 -0.2803 -179.8292 178.8923 -0.6566 1.6412 -179.5011 -178.3955 0.4622 0.0993 -179.9674 -179.3312 0.6021 -0.5827 -179.4341 178.4106 -0.4409 0.526 -179.4069 -179.9269</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="118">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="0.5376"
                                 y3="-0.1647"
                                 z3="-2.3943">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a2" x3="0.0709" y3="0.7078" z3="1.7619">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-3.2259"
                                 y3="-2.1343"
                                 z3="0.5713">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.4059"
                                 y3="-0.1380"
                                 z3="-0.9595">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.6362"
                                 y3="-1.2181"
                                 z3="-0.5977">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.7672"
                                 y3="-0.5463"
                                 z3="-0.3676">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.1032"
                                 y3="1.2507"
                                 z3="-0.5659">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.0099"
                                 y3="-0.8389"
                                 z3="-1.1332">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.2288"
                                 y3="-0.1781"
                                 z3="0.9164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.0501"
                                 y3="-1.9143"
                                 z3="-0.8376">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.2976"
                                 y3="1.5886"
                                 z3="0.7803">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.4934"
                                 y3="0.7236"
                                 z3="1.8828">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.5898"
                                 y3="-1.4134"
                                 z3="-1.1302">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.4650"
                                 y3="2.2191"
                                 z3="-1.5198">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.4981"
                                 y3="-0.6227"
                                 z3="1.3518">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-0.8678"
                                 y3="2.8031"
                                 z3="1.1731">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.8329"
                                 y3="-1.8550"
                                 z3="-0.6753">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-1.0131"
                                 y3="3.4492"
                                 z3="-1.1376">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.2923"
                                 y3="-1.4520"
                                 z3="0.5665">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-1.2218"
                                 y3="3.7376"
                                 z3="0.2075">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-4.2847"
                                 y3="-3.1225"
                                 z3="0.8322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-3.5416"
                                 y3="-0.8811"
                                 z3="1.2751">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.3442"
                                 y3="-2.1879"
                                 z3="-1.0242">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.6760"
                                 y3="-1.3667"
                                 z3="0.4874">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.3659"
                                 y3="0.1298"
                                 z3="-0.7732">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.9589"
                                 y3="-0.7378"
                                 z3="-2.2253">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.7364"
                                 y3="-2.8470"
                                 z3="-1.3242">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.9949"
                                 y3="-1.6186"
                                 z3="-1.3136">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.6938"
                                 y3="0.3804"
                                 z3="2.9055">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.8956"
                                 y3="1.7451"
                                 z3="1.8162">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.2706"
                                 y3="-1.7731"
                                 z3="-2.1059">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="0.2710"
                                 y3="-1.0353"
                                 z3="-2.7336">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-0.3469"
                                 y3="2.0325"
                                 z3="-2.5840">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.8745"
                                 y3="-0.3199"
                                 z3="2.3274">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-1.0191"
                                 y3="3.0273"
                                 z3="2.2251">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="4.4354"
                                 y3="-2.5134"
                                 z3="-1.2939">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-1.2880"
                                 y3="4.1762"
                                 z3="-1.8965">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="5.2601"
                                 y3="-1.7849"
                                 z3="0.9283">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-1.6554"
                                 y3="4.6887"
                                 z3="0.5006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-4.0501"
                                 y3="-4.0721"
                                 z3="0.3384">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-5.2636"
                                 y3="-2.7798"
                                 z3="0.4779">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-4.3564"
                                 y3="-3.3354"
                                 z3="1.9045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-3.7962"
                                 y3="-1.0886"
                                 z3="2.3216">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-4.3906"
                                 y3="-0.3550"
                                 z3="0.8235">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-2.6835"
                                 y3="-0.2068"
                                 z3="1.3238">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a32" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a35" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a36" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a37" order="S"/>
                           <bond atomRefs2="a19 a38" order="S"/>
                           <bond atomRefs2="a20 a39" order="S"/>
                           <bond atomRefs2="a21 a41" order="S"/>
                           <bond atomRefs2="a21 a40" order="S"/>
                           <bond atomRefs2="a21 a42" order="S"/>
                           <bond atomRefs2="a22 a43" order="S"/>
                           <bond atomRefs2="a22 a44" order="S"/>
                           <bond atomRefs2="a22 a45" order="S"/>
                        </bondArray>
                        <formula concise="C 19 H 23 N 1 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">274.2087999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C19H23NO2/c1-20(2)13-7-12-19(21)16-9-4-3-8-15(16)14-22-18-11-6-5-10-17(18)19/h3-6,8-11,21H,7,12-14H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,22,19,17,18,20,8,15,13,14,16,5,10,12,9,6,7,11,4,3,1,2/E:(1,2)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,15.3,16.3,17.3,18.3/rA:45OONCCC3C3CC3CC3CC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s4;s5;s6;s3s8;s2s7;s2s9;s6;s7;s9;s11;s13;s14;s15s17;s16s18;s3;s3;s5;s5;s8;s8;s10;s10;s12;s12;s13;s1;s14;s15;s16;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1035">0.000000 4.272360 0.000000 5.180544 4.512643 0.000000 1.441079 2.869429 4.417978 0.000000 2.390655 3.126786 2.985386 1.543855 0.000000 2.401051 2.997494 5.323000 1.539543 2.506111 0.000000 2.399381 2.396603 4.743702 1.530553 2.525881 2.601332 0.000000 2.921417 3.886337 2.462121 2.521413 1.522368 3.865002 2.885093 0.000000 3.717670 2.481173 5.805133 2.616022 3.403281 1.413259 3.110773 4.754376 0.000000 4.284391 4.834610 1.436769 3.887678 2.523719 5.029782 4.333043 1.525084 5.827323 0.000000 3.721519 1.369357 4.741161 2.550091 3.145012 3.184159 1.401507 3.533583 3.085847 4.739638 0.000000 4.471713 1.427716 5.670927 3.162859 3.802404 2.598444 2.970370 4.879628 1.512549 5.916290 2.274074 0.000000 2.714540 4.382760 6.102226 2.534798 3.275481 1.417777 3.829897 4.635439 2.417614 5.669655 4.582477 3.853185 0.000000 2.729919 3.652502 5.563035 2.574553 3.562853 3.736003 1.406635 3.447831 4.351804 4.922716 2.390818 4.201135 4.762210 0.000000 4.796623 3.699204 6.935870 3.890854 4.609500 2.440940 4.489606 6.046489 1.413635 7.024288 4.429876 2.472510 2.758721 5.659335 0.000000 4.848642 2.370258 5.504609 3.849723 4.399934 4.531607 2.453300 4.459549 4.306086 5.573079 1.398009 3.225408 5.919380 2.784783 5.552398 0.000000 4.083023 5.163384 7.173470 3.843590 4.514922 2.464648 5.015000 5.948146 2.814008 6.885169 5.571192 4.320453 1.395436 5.981924 2.395786 6.871030 0.000000 4.128467 4.134904 6.244381 3.861772 4.713516 4.928183 2.447072 4.402435 5.280733 5.745128 2.766245 4.778520 6.051927 1.399870 6.567222 2.403725 7.199443 0.000000 4.951894 4.890188 7.549098 4.377143 5.069535 2.840592 5.282740 6.556111 2.450160 7.489730 5.509822 3.781497 2.403911 6.360938 1.391110 6.715688 1.384025 7.421118 0.000000 5.009271 3.642378 6.215141 4.362519 5.054724 5.255156 2.834446 4.833522 5.267057 6.031491 2.408412 4.388979 6.546032 2.421189 6.526798 1.389601 7.589895 1.391411 7.580642 0.000000 6.512562 5.874248 1.471620 5.841161 4.356938 6.685942 6.210033 3.775227 7.148585 2.402544 6.172044 7.020163 7.350564 6.975292 8.190907 6.848661 8.353116 7.600705 8.742202 7.538739 0.000000 5.533317 3.976397 1.471568 4.596563 3.473082 5.567218 4.444822 2.854434 5.824121 2.402619 4.107040 5.319360 6.607789 5.185381 7.044858 4.553344 7.689980 5.564704 7.886573 5.277654 2.402547 0.000000 2.597707 4.039770 3.294342 2.183787 1.098944 2.753903 3.477368 2.146215 3.798099 2.726091 4.185731 4.506024 3.036353 4.436424 4.781056 5.478354 4.204845 5.677780 4.956713 6.115457 4.455024 4.149443 0.000000 3.349899 2.546716 2.664252 2.184887 1.095951 2.715383 2.878945 2.164303 3.167755 2.773417 2.993789 3.320059 3.644758 4.114770 4.327105 4.230154 4.681932 5.093835 4.969662 5.141023 4.027957 3.011302 1.751969 0.000000 3.338414 3.563539 2.770095 2.790932 2.199886 4.207629 2.533614 1.093031 4.905183 2.156530 2.969735 4.722407 5.202680 2.921645 6.282386 3.630278 6.509542 3.602953 6.973415 3.909854 4.103237 2.568992 3.085775 2.585418 0.000000 2.567005 4.701873 3.372903 2.748507 2.151582 4.167918 3.186120 1.097955 5.265014 2.121457 4.147974 5.561524 4.727193 3.387141 6.525928 5.027683 6.098818 4.428160 6.883439 5.146944 4.521553 3.844252 2.480461 3.065956 1.739820 0.000000 4.365653 5.481017 2.083380 4.164821 2.755351 5.146913 4.929494 2.144003 6.066014 1.097778 5.481899 6.397284 5.519171 5.555438 7.139851 6.453821 6.675390 6.530445 7.411032 6.927992 2.668931 3.357003 2.499407 3.117440 3.049952 2.421820 0.000000 4.881116 5.603710 2.100037 4.656673 3.457424 5.936880 4.892573 2.140257 6.766268 1.098481 5.323587 6.769366 6.590449 5.218300 8.015062 5.959351 7.857338 5.882576 8.499424 6.220346 2.636315 2.729607 3.706139 3.784462 2.450015 2.398396 1.758665 0.000000 5.451772 2.012167 5.997971 4.106781 4.500724 3.402550 4.004653 5.613839 2.134166 6.463825 3.153077 1.097206 4.506374 5.255903 2.583736 3.928419 4.732324 5.752521 3.947254 5.201031 7.232658 5.626633 5.117827 3.809924 5.484232 6.396694 6.923377 7.359220 0.000000 4.818694 2.099636 6.544409 3.670120 4.584482 3.167962 3.148656 5.534342 2.149270 6.700284 2.430578 1.099847 4.374850 4.114123 2.896576 3.028089 4.787632 4.482123 4.186570 4.034372 7.928297 6.062414 5.343507 4.249957 5.241619 6.111930 7.239124 7.470483 1.757755 0.000000 2.381893 5.094450 6.124490 2.732195 3.321472 2.186352 4.141243 4.487934 3.417612 5.471597 5.121214 4.769411 1.087779 4.874903 3.845239 6.445386 2.119930 6.244414 3.366318 6.922174 7.309259 6.782956 2.859950 3.946241 5.185967 4.356004 5.180190 6.317286 5.484924 5.282161 0.000000 0.971671 4.825760 4.935431 1.992681 2.327766 2.841776 3.172498 2.793270 4.229689 3.923922 4.422177 5.089120 2.844413 3.550511 5.222538 5.593969 4.194716 4.930200 5.218731 5.801646 6.150263 5.534381 2.151513 3.373644 3.486240 2.306367 3.783268 4.533712 5.985651 5.574103 2.221881 0.000000 2.376134 4.562481 5.967142 2.813677 3.820403 4.004005 2.177918 3.621509 4.875837 5.092586 3.393817 5.005220 4.755204 1.086871 6.109389 3.870525 6.018847 2.131416 6.602240 3.386043 7.331488 5.795500 4.499418 4.593078 3.312948 3.225178 5.577305 5.315294 6.085105 4.947036 4.643541 3.132982 0.000000 5.783895 3.980368 7.536021 4.782048 5.450632 3.428556 5.163339 6.846260 2.172408 7.778780 4.841726 2.637461 3.847232 6.330776 1.088651 5.794389 3.372606 7.078204 2.134707 6.850515 8.755726 7.511379 5.702638 5.018809 6.982732 7.411496 7.963945 8.767609 2.362218 2.905442 4.933400 6.253857 6.890272 0.000000 5.826752 2.604368 5.852105 4.710778 5.112556 5.220745 3.432909 5.216068 4.747224 6.158287 2.162838 3.425910 6.633401 3.870981 5.872840 1.086214 7.469343 3.389069 7.143252 2.148563 7.101011 4.747746 6.181565 4.737568 4.381687 5.904681 7.074889 6.554553 3.850825 3.210407 7.254208 6.538944 4.956705 5.929716 0.000000 4.681892 6.225986 7.894188 4.689480 5.280495 3.441919 5.941155 6.661206 3.899761 7.523287 6.597727 5.406011 2.154771 6.816268 3.384229 7.904125 1.085893 8.078563 2.146657 8.563476 8.996191 8.537956 4.798256 5.533025 7.315416 6.701293 7.179619 8.477677 5.790113 5.853044 2.427704 4.647552 6.723091 4.270815 8.534301 0.000000 4.735402 5.221140 7.047546 4.728593 5.586609 5.828704 3.425317 5.123963 6.264201 6.428099 3.852509 5.825782 6.846034 2.156264 7.515826 3.388866 8.005643 1.086291 8.299563 2.150248 8.348475 6.380756 6.492568 6.064756 4.335554 4.970474 7.193798 6.422366 6.808703 5.461657 6.935536 5.503721 2.440036 8.044107 4.287174 8.824465 0.000000 5.997226 5.816893 8.500690 5.462538 6.116886 3.926046 6.341332 7.615615 3.430849 8.496739 6.503110 4.625113 3.392040 7.402836 2.152837 7.659036 2.147870 8.427146 1.085522 8.545911 9.638548 8.854775 5.948348 5.967124 8.044691 7.947048 8.375310 9.524117 4.616962 4.956725 4.259533 6.233982 7.638537 2.454301 8.016690 2.479721 9.294720 0.000000 6.061781 4.518689 7.001771 5.447741 6.093875 6.314522 3.920024 5.774888 6.240644 6.880085 3.395949 5.248565 7.610312 3.405583 7.449434 2.151292 8.621148 2.152350 8.549133 1.085591 8.248516 5.931296 7.164628 6.134107 4.786538 6.080259 7.828488 6.967540 5.963399 4.796372 7.997636 6.850930 4.275784 7.681345 2.477706 9.601475 2.478654 9.482329 0.000000 6.616828 6.469655 2.118636 6.084211 4.547121 6.838909 6.687898 4.096536 7.410931 2.653126 6.805884 7.490948 7.301626 7.475630 8.360662 7.621819 8.251352 8.244507 8.747148 8.307095 1.095726 3.364292 4.374995 4.327348 4.661346 4.697151 2.447635 2.958346 7.707603 8.448376 7.156204 6.109930 7.714937 8.990796 7.946577 8.780527 8.981004 9.605160 9.083640 0.000000 6.981562 6.501454 2.139536 6.417823 5.000865 7.425331 6.630549 4.116953 7.943374 2.716471 6.620840 7.739806 8.131969 7.211544 9.065548 7.139687 9.215825 7.712135 9.648115 7.673706 1.096000 2.684376 5.177562 4.800314 4.292748 4.732663 3.104645 2.483437 8.017825 8.574375 8.028302 6.632406 7.530432 9.642439 7.402087 9.863105 8.356381 10.580215 8.294463 1.778224 0.000000 7.244602 5.997398 2.120871 6.411347 4.958211 7.102112 6.724946 4.578886 7.369514 3.353365 6.479464 7.120120 7.820050 7.597453 8.328108 7.098342 8.712726 8.152474 8.951952 7.920408 1.095580 2.661509 5.098214 4.407868 4.810382 5.436063 3.645194 3.665277 7.170362 8.056474 7.901976 6.943721 8.064557 8.776092 7.191961 9.391549 8.960291 9.789489 8.582104 1.757617 1.779576 0.000000 6.471099 4.300556 2.117140 5.415432 4.304031 6.203008 5.239106 3.897289 6.253337 3.349476 4.667248 5.608608 7.266458 6.065816 7.373221 5.003989 8.232372 6.348491 8.284701 5.864227 2.567819 1.096832 4.931444 3.630052 3.620503 4.916608 4.184137 3.679003 5.713055 6.378234 7.541708 6.488452 6.760462 7.709123 4.966108 9.102809 7.197330 9.189270 6.424660 3.591493 2.900457 2.352851 0.000000 5.888769 4.681359 2.141504 5.121776 4.106126 6.274856 4.784402 3.119386 6.622415 2.643409 4.531236 6.075109 7.325513 5.246654 7.910901 4.744042 8.492488 5.452097 8.755696 5.212497 2.769539 1.096141 4.811119 3.864551 2.623717 3.918531 3.682262 2.514052 6.472670 6.701655 7.413769 5.903074 5.801958 8.400882 4.977092 9.329542 6.128320 9.756619 5.746694 3.764053 2.600235 3.170570 1.770814 0.000000 4.919505 2.935157 2.139091 3.842211 2.984347 4.773345 3.514715 2.624907 4.929248 2.778777 3.035024 4.315625 5.940176 4.346584 6.195638 3.518377 7.012591 4.713286 7.126416 4.352124 3.362561 1.092423 3.861371 2.464749 2.147459 3.661027 3.739700 3.266317 4.691198 5.002052 6.225692 5.087040 5.073959 6.635312 3.747262 7.927893 5.615019 8.108489 5.069573 4.216533 3.740694 3.594989 1.735303 1.785064 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3451503 0.2346545 0.1865790</array>
                  </module>
               </module>
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                  <module cmlx:templateRef="l601.grossorbpop">
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                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
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                           </atom>
                           <atom elementType="O"
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                                 x3="-0.318155"
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-3.247723"
                                 y3="-2.232763"
                                 z3="0.746157">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="C"
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                                 x3="0.301046"
                                 y3="-0.146527"
                                 z3="-1.089665">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
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                                 x3="-0.794639"
                                 y3="-1.158579"
                                 z3="-0.628452">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.670312"
                                 y3="-0.506212"
                                 z3="-0.448471">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
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                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a32" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a35" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a36" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a37" order="S"/>
                           <bond atomRefs2="a19 a38" order="S"/>
                           <bond atomRefs2="a20 a39" order="S"/>
                           <bond atomRefs2="a21 a41" order="S"/>
                           <bond atomRefs2="a21 a40" order="S"/>
                           <bond atomRefs2="a21 a42" order="S"/>
                           <bond atomRefs2="a22 a44" order="S"/>
                           <bond atomRefs2="a22 a43" order="S"/>
                           <bond atomRefs2="a22 a45" order="S"/>
                        </bondArray>
                        <formula concise="C 19 H 23 N 1 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">274.2087999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C19H23NO2/c1-20(2)13-7-12-19(21)16-9-4-3-8-15(16)14-22-18-11-6-5-10-17(18)19/h3-6,8-11,21H,7,12-14H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,22,19,17,18,20,8,15,13,14,16,5,10,12,9,6,7,11,4,3,1,2/E:(1,2)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,15.3,16.3,17.3,18.3/rA:45OONCCC3C3CC3CC3CC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s4;s5;s6;s3s8;s2s7;s2s9;s6;s7;s9;s11;s13;s14;s15s17;s16s18;s3;s3;s5;s5;s8;s8;s10;s10;s12;s12;s13;s1;s14;s15;s16;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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2.504959 0.000000 2.717302 4.465018 3.462983 2.825454 2.189223 4.294872 3.284811 1.107860 5.230565 2.162159 4.127800 5.336938 5.065162 3.680061 6.562153 5.082275 6.431919 4.729324 7.084670 5.340654 4.598662 4.050495 2.571134 3.085420 1.768571 0.000000 4.478569 5.313211 2.098045 4.263944 2.846446 5.294857 5.123879 2.175817 5.955902 1.108948 5.609038 5.942934 6.026424 5.915010 7.124471 6.703285 7.176232 6.969933 7.667570 7.319040 2.584418 3.403165 2.608817 3.219906 3.092622 2.463363 0.000000 5.083990 5.268047 2.161431 4.778650 3.519719 6.057567 5.119816 2.178695 6.612419 1.123456 5.398770 6.273836 7.012129 5.725325 7.926133 6.187042 8.255183 6.484055 8.663740 6.692221 2.778539 2.775024 3.809653 3.801048 2.487893 2.477705 1.791922 0.000000 5.244669 2.032714 4.583391 3.796706 3.605711 3.277784 4.033783 4.690667 2.174962 5.258934 3.326146 1.105515 4.464971 5.411100 2.853268 4.329823 4.832147 6.085592 4.171286 5.640922 5.688082 4.355030 4.131315 2.666331 4.619043 5.621061 5.756654 6.180968 0.000000 5.452359 2.102017 5.980808 4.064946 4.491420 3.406182 3.786378 5.522253 2.154698 6.428930 2.872117 1.109956 4.526798 4.938631 2.627251 3.506594 4.778501 5.334017 3.999688 4.739115 7.230416 5.544760 5.184809 3.821649 5.222570 6.301985 7.024405 7.250082 1.791312 0.000000 2.295154 5.197365 6.670754 2.716149 3.752753 2.162835 3.820800 4.933763 3.428654 6.080538 4.898502 4.800121 1.093500 4.281524 3.883893 6.084620 2.171303 5.591967 3.428356 6.378926 7.807247 7.307544 3.504044 4.363614 5.469238 4.814088 5.940287 6.952451 5.374470 5.471293 0.000000 0.990430 4.863990 5.134629 2.015379 2.447198 2.826192 3.243519 3.088407 4.190140 4.193214 4.492658 5.059545 2.876396 3.649370 5.196217 5.696964 4.222209 5.054866 5.226036 5.930243 6.239428 5.906252 2.185063 3.459584 3.810409 2.688805 4.013330 4.917480 5.506187 5.975382 2.292802 0.000000 2.253049 4.607678 6.461031 2.761610 3.941198 3.792010 2.156227 4.021287 4.806331 5.539425 3.412581 5.251704 4.252493 1.092381 5.935582 3.915909 5.514482 2.186782 6.256009 3.446810 7.839291 6.553155 4.553441 4.716893 3.859691 3.593795 5.929928 5.890109 6.124561 5.770624 3.913946 3.175099 0.000000 5.924692 4.068122 7.093203 4.785007 5.289566 3.442979 5.127054 6.688678 2.173928 7.518211 4.762080 2.610809 3.889701 6.254700 1.098250 5.646955 3.424643 6.951513 2.168725 6.692768 8.170564 7.078955 5.534482 4.727687 6.747929 7.363154 7.800702 8.518755 2.794667 2.406228 4.981597 6.218023 6.792792 0.000000 5.842265 2.620427 6.183499 4.721454 5.154201 5.130730 3.446888 5.282420 4.675593 6.316311 2.160638 3.621578 6.408406 3.917963 5.691621 1.094829 7.189220 3.447587 6.882459 2.195958 7.552784 5.235571 6.230208 4.818228 4.392813 5.883770 7.253922 6.656842 4.318879 3.425354 6.953582 6.626879 5.009968 5.756223 0.000000 4.744109 6.411493 8.317957 4.735382 5.639755 3.459103 5.701506 7.052752 3.941040 8.050858 6.408748 5.465666 2.175750 6.300898 3.429910 7.531777 1.095630 7.432740 2.181975 7.991614 9.345567 8.916393 5.307916 5.878558 7.554071 7.138362 7.869951 9.043131 5.905794 5.845104 2.500603 4.706060 6.111592 4.336726 8.208724 0.000000 4.702580 5.317936 7.807177 4.753669 5.804527 5.643962 3.446816 5.612570 6.215043 7.051002 3.901911 6.204718 6.313082 2.175736 7.296467 3.437407 7.395862 1.095530 7.845707 2.179417 9.226823 7.442095 6.664506 6.308155 4.978300 5.355767 7.713191 7.164705 7.171929 6.372725 6.189120 5.643879 2.518542 7.910589 4.360270 8.059721 0.000000 6.135751 5.983813 8.493955 5.504866 6.234169 3.951704 6.200012 7.752023 3.460768 8.645307 6.356653 4.653236 3.437186 7.088607 2.176649 7.356860 2.184683 7.993375 1.095485 8.120611 9.502397 8.822740 6.123288 6.020484 8.061783 8.167447 8.655263 9.699286 4.919270 4.682517 4.341990 6.253165 7.279314 2.496570 7.724217 2.526719 8.790172 0.000000 6.066755 4.599453 7.697805 5.483447 6.271687 6.165141 3.947062 6.119125 6.178503 7.374986 3.432484 5.601249 7.182371 3.446762 7.213179 2.177690 8.100519 2.183771 8.120194 1.095689 9.109907 6.900951 7.322810 6.355278 5.197839 6.294594 8.266187 7.494973 6.489972 5.470267 7.421042 6.997170 4.357659 7.501416 2.535492 8.961070 2.517981 8.994667 0.000000 6.501471 6.205858 2.122565 5.966804 4.410220 6.652899 6.816498 4.069494 6.920879 2.672351 6.934123 6.652289 7.445293 7.832084 7.897587 7.995640 8.348011 8.797617 8.553833 8.871698 1.105226 3.402576 4.124789 4.215736 4.725257 4.679987 2.325167 3.122004 6.084921 7.683960 7.586513 6.019731 8.017788 8.342345 8.282993 9.078818 9.647800 9.409857 9.764492 0.000000 7.172752 6.348590 2.180297 6.570742 5.059454 7.480455 7.060210 4.270073 7.675104 2.791637 6.990757 7.112985 8.470097 7.959214 8.794083 7.798598 9.482603 8.690780 9.629702 8.617170 1.121113 2.797378 5.130979 4.827795 4.565462 4.903747 3.007291 2.656423 6.606507 8.056902 8.620816 6.875710 8.262935 9.165423 7.972345 10.304080 9.497362 10.540265 9.373698 1.799579 0.000000 7.277575 5.809883 2.121927 6.418884 4.907774 6.984820 7.015020 4.643358 6.906463 3.402371 6.764421 6.277579 7.988596 8.146717 7.842545 7.672861 8.796201 8.928960 8.728062 8.717087 1.104991 2.675645 4.928290 4.343481 4.959302 5.514425 3.591254 3.793984 5.551627 7.175332 8.338409 6.986177 8.556725 8.067185 7.723374 9.652626 9.861502 9.535654 9.514363 1.788820 1.799087 0.000000 6.699740 4.094032 2.116789 5.572864 4.342409 6.193695 5.685556 4.046821 5.889655 3.418685 5.061110 4.861964 7.462415 6.806580 6.955450 5.707676 8.318330 7.313646 8.093395 6.827611 2.627556 1.104900 4.880623 3.580619 3.837350 5.091727 4.206591 3.766369 4.284253 5.586709 7.942783 6.739561 7.462242 7.063354 5.576910 9.317488 8.286100 8.951510 7.507836 3.632599 3.049851 2.374401 0.000000 6.392484 4.508892 2.176500 5.520358 4.341108 6.536130 5.436875 3.434046 6.547562 2.776011 5.012044 5.638576 7.795061 6.269737 7.807036 5.491145 8.869859 6.672241 8.876130 6.318679 2.828995 1.120735 4.989358 3.973653 3.029473 4.271487 3.765550 2.605034 5.366462 6.398107 8.071243 6.483981 6.848532 8.085855 5.524863 9.834991 7.508857 9.841309 6.939576 3.839883 2.720113 3.174248 1.800080 0.000000 5.226889 2.727913 2.132642 4.097553 3.101310 4.927802 3.988117 2.733054 4.798245 2.772465 3.414542 3.838867 6.262090 5.045951 6.056463 4.096971 7.264914 5.542054 7.177697 5.136328 3.400694 1.102879 3.936742 2.510814 2.247467 3.776067 3.766652 3.194258 3.649676 4.613964 6.676170 5.441224 5.737534 6.325201 4.171222 8.277466 6.514303 8.136805 5.889286 4.229117 3.838159 3.637430 1.780291 1.804931 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3294529 0.2305128 0.1846929</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= 255 256 257 257 257 MxSgAt= 45 MxSgA2= 45.</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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= 15931 NPrTT= 80731 LenC2= 14361 LenP2D= 45477.</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= 266 RedAO= T EigKep= 5.69D-04 NBF= 266</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266</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= 255 255 255 255 257 MxSgAt= 45 MxSgA2= 45.</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">-941.323473618001</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-941.464586953837</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.141113335836</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-941.677058446393</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.212471492556</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-941.689434455088</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.012376008694</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-941.703685331391</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.014250876303</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-941.705226709648</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001541378257</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-941.705257281427</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000030571779</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-941.705268306051</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000011024623</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-941.705200159248</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000068146803</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-941.705205758578</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005599331</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-941.705204845130</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000913448</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-941.705205986700</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001141570</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-941.705206001084</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000014384</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-941.705206001548</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000464</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-941.705206001630</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000082</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-941.705206001597</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000033</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-941.705206001639</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000042</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">-941.705206002</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.382280924671e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.922705581808e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.178067478556e+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=      234100 IEndB=      234100 NGot=   402653184 MDV=   402506747</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402506747 LenY=   402435550</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-2.64323474e-01 -1.85618039e-01 1.01053034e-02</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="45">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="45">8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004460418 0.022459952 -0.021886521</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007196972 -0.016033280 0.021851409</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003732391 -0.004742865 0.026479738</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005661566 -0.009336910 0.007968454</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007573721 0.007268050 0.012020341</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002913151 -0.001522581 0.001860725</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006438088 0.001476146 -0.008762274</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007361535 -0.007706570 -0.009233054</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005945253 0.002957521 0.001446227</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009192694 0.001869035 -0.015740970</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.017545310 0.014540106 -0.014266471</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.021946901 -0.012593318 0.014603117</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006320467 -0.000707071 -0.004324710</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000529776 -0.001684559 -0.010735235</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003669010 0.002754239 0.005054322</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000307239 0.001375157 0.007474102</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001439312 -0.007222818 -0.012927990</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000785015 0.002844772 -0.009437181</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012878695 0.000786517 0.011441623</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006475193 0.012481360 0.002404291</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010349052 -0.005818257 0.003016320</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005866535 -0.003195715 0.012051828</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005824712 -0.005222400 -0.003049716</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000824739 0.000329638 0.004159386</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001484460 0.004922507 0.003939872</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000284703 0.001879406 -0.007296074</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001105444 -0.007869121 -0.001420843</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014375018 0.004828035 -0.007972631</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002545918 -0.002625286 0.004550932</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001173804 0.008306581 -0.001967162</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003430076 0.003165622 -0.004518728</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003833452 -0.012293644 -0.004970192</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003591176 -0.006720728 -0.002732296</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000342567 0.002403004 0.006394152</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000609718 -0.002717987 0.006654101</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002969943 -0.004231793 -0.004273227</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000993875 0.003841969 -0.004930385</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006330756 -0.001686145 0.002806943</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002988493 0.006033002 0.002322477</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001633798 -0.004630786 -0.004654845</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014051304 0.003101722 -0.004623493</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000368003 0.000692475 0.005889299</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002363944 -0.003977352 0.004330579</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010762734 0.008403619 -0.005935778</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005351420 0.003818753 -0.003060460</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.026479738</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.007963061</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-941.727187143435</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-941.727206575446</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000019432011</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-941.727206485814</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000089632</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-941.727206691068</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000205255</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-941.727206701804</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000010735</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-941.727206703941</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002137</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-941.727206704141</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000200</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-941.727206704217</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000076</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">-941.727206704</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">8</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.368763417937e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.872709649973e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.154020799437e+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=      234100 IEndB=      234100 NGot=   402653184 MDV=   402506747</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402506747 LenY=   402435550</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="266">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="266">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="266">-18.777606 -18.763448 -13.980062 -9.971314 -9.958370 -9.954135 -9.921443 -9.917576 -9.911382 -9.911123 -9.907271 -9.906773 -9.905120 -9.903341 -9.903177 -9.901569 -9.901199 -9.898994 -9.896257 -9.895967 -9.889049 -9.883851 -0.954966 -0.936022 -0.825500 -0.782832 -0.773326 -0.722533 -0.703820 -0.689624 -0.674263 -0.668363 -0.634100 -0.625604 -0.615634 -0.590843 -0.552822 -0.548987 -0.540167 -0.524496 -0.517906 -0.496788 -0.465746 -0.451609 -0.444528 -0.428693 -0.422349 -0.417397 -0.412755 -0.404739 -0.403187 -0.395882 -0.389789 -0.384675 -0.380228 -0.374232 -0.368494 -0.365165 -0.343393 -0.337082 -0.334538 -0.328174 -0.325100 -0.320474 -0.312997 -0.311101 -0.307609 -0.300418 -0.295954 -0.291424 -0.284937 -0.275797 -0.271682 -0.233950 -0.230428 -0.224003 -0.218527 -0.216128 -0.198039 -0.151763 -0.042312 -0.042076 -0.028719 -0.026667 0.039008 0.049690 0.080385 0.086219 0.091023 0.091930 0.101176 0.107046 0.108700 0.112003 0.118322 0.128427 0.132301 0.133572 0.142470 0.143966 0.147387 0.151959 0.154704 0.162039 0.165408 0.169772 0.172740 0.175667 0.178460 0.186162 0.187570 0.191041 0.193889 0.199769 0.201829 0.203545 0.209308 0.216649 0.223988 0.229286 0.244739 0.245906 0.250999 0.258084 0.264679 0.266081 0.270741 0.271600 0.280313 0.282269 0.289938 0.292731 0.306810 0.311483 0.316474 0.323035 0.328881 0.333805 0.342144 0.350273 0.354460 0.356509 0.357820 0.362057 0.366772 0.376611 0.377377 0.381496 0.387097 0.387924 0.391184 0.396952 0.400193 0.403418 0.415521 0.420046 0.423508 0.425965 0.431281 0.441361 0.444802 0.454617 0.459029 0.475405 0.478857 0.481765 0.489114 0.503219 0.517269 0.524202 0.525175 0.539821 0.544675 0.561226 0.579305 0.597024 0.601403 0.616970 0.622427 0.627612 0.631415 0.645633 0.658368 0.658562 0.671418 0.691712 0.708896 0.711668 0.724376 0.741500 0.751761 0.794046 0.810107 0.817461 0.837441 0.857694 0.879920 0.886360 0.909449 0.911250 0.929852 0.934378 0.937639 0.940748 0.948014 0.958960 0.974225 0.989051 0.992677 1.014388 1.029648 1.035299 1.047545 1.054950 1.072923 1.078274 1.094422 1.103666 1.115693 1.125875 1.133126 1.153759 1.157167 1.171595 1.189705 1.207388 1.214424 1.222670 1.226744 1.250882 1.268336 1.284819 1.306708 1.327192 1.336805 1.367866 1.393581 1.437852 1.462403 1.488479 1.500252 1.550166 1.832886 1.844513 22.298505 22.399377 22.522246 22.541714 22.575634 22.578590 22.583436 22.592968 22.604551 22.613485 22.655945 22.678914 22.688199 22.694619 22.698420 22.718463 22.719303 22.788218 22.804775 31.532748 41.583084 41.599259</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="266">29.116393 29.117065 22.050271 15.959438 15.957972 15.954805 15.954098 15.953745 15.952979 15.958778 15.954358 15.955668 15.955676 15.955916 15.957779 15.954295 15.954216 15.955817 15.957514 15.954410 15.956174 15.956918 2.484998 2.484539 1.741397 1.527884 1.560875 1.560115 1.590665 1.484466 1.629257 1.693662 1.562676 1.419929 1.675081 1.559263 1.468681 1.465015 1.498933 1.499567 1.539760 1.415741 1.301121 1.427644 1.281254 1.172833 1.245113 1.236719 1.236498 1.342473 1.170123 1.382382 1.382511 1.302558 1.296859 1.224039 1.243268 1.330843 1.171772 1.084716 1.412507 1.347670 1.191055 1.257238 1.159311 1.307596 1.376531 1.346001 1.527337 1.452703 1.470197 1.389831 1.760296 2.027833 2.060118 1.222231 1.436676 1.242844 1.657406 1.653278 1.464507 1.371748 1.533910 1.482666 1.511159 1.956618 1.201017 1.569708 1.675364 1.436034 1.346148 1.490758 1.391246 1.345396 1.611749 1.251969 1.228816 1.161854 1.175672 1.128886 1.212664 1.289099 1.364263 1.128255 1.313760 1.497095 1.326403 1.189043 1.394811 1.268400 1.492114 1.315884 1.492204 1.342751 1.612067 1.532886 1.464314 1.358904 1.534881 1.380390 1.486627 1.322194 1.230775 1.303064 1.349742 1.498569 1.500905 1.590345 1.660705 1.505963 1.524446 1.448268 1.405960 1.567495 1.536385 1.672690 1.560515 1.617051 1.801399 1.587015 1.750742 1.614493 1.904576 1.736356 1.650219 2.089562 1.677671 1.729802 1.768189 2.126612 1.727071 2.356130 1.873771 1.848235 1.940786 1.840703 1.883826 2.120237 2.120237 1.931654 1.724493 1.889147 1.789494 2.253920 2.072586 1.870332 2.042041 2.052411 2.183484 2.318682 1.858453 1.788512 1.824104 1.828985 1.968080 2.262310 2.047504 2.244630 2.972944 2.981100 2.359064 2.139009 2.035575 2.068583 2.283832 2.293608 2.239286 2.873008 2.671191 2.335437 2.371010 2.479025 2.374320 2.594209 2.767317 2.781214 2.635548 2.904247 2.897978 2.937725 2.935455 2.947872 2.740319 2.845241 2.970478 2.861983 2.747056 2.923430 2.957401 2.879685 2.791550 2.884935 2.850435 2.784699 2.851682 2.816064 2.840194 2.856984 2.712267 2.704223 2.623537 2.630527 2.762156 2.672266 2.720151 2.785079 2.823261 2.886205 2.717442 2.885769 2.916773 2.917381 2.820363 2.849398 2.996229 2.879898 3.151986 2.845461 3.181396 3.355800 3.033022 3.332153 5.264633 5.371426 57.410154 57.406086 57.398059 57.402824 57.407549 57.405587 57.405645 57.404991 57.399438 57.397151 57.405396 57.400298 57.397572 57.388179 57.398435 57.399349 57.382769 57.386839 57.388125 80.073043 105.843183 105.839342</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">9.368763417937D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT11200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-04-25T17:31:52.000+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="45">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="45">O O N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="45">-0.450847 -0.263623 -0.045513 -0.013625 -0.528752 0.391929 0.283293 -0.434425 0.222059 -0.419852 0.129969 -0.523092 -0.386266 -0.381996 -0.381247 -0.397837 -0.257338 -0.248081 -0.254569 -0.212257 -0.625002 -0.678299 0.212800 0.296925 0.265140 0.201788 0.214491 0.193565 0.240206 0.232861 0.224283 0.347539 0.290768 0.231768 0.256492 0.231400 0.230688 0.233454 0.232193 0.225762 0.190332 0.228963 0.222584 0.194433 0.276937</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="75">-9.95414 -9.92144 -9.91758 -9.91138 -9.91112 -9.90727 -9.90677 -9.90512 -9.90334 -9.90318 -9.90157 -9.90120 -9.89899 -9.89626 -9.89597 -9.88905 -9.88385 -0.95497 -0.93602 -0.82550 -0.78283 -0.77333 -0.72253 -0.70382 -0.68962 -0.67426 -0.66836 -0.63410 -0.62560 -0.61563 -0.59084 -0.55282 -0.54899 -0.54017 -0.52450 -0.51791 -0.49679 -0.46575 -0.45161 -0.44453 -0.42869 -0.42235 -0.41740 -0.41275 -0.40474 -0.40319 -0.39588 -0.38979 -0.38468 -0.38023 -0.37423 -0.36849 -0.36516 -0.34339 -0.33708 -0.33454 -0.32817 -0.32510 -0.32047 -0.31300 -0.31110 -0.30761 -0.30042 -0.29595 -0.29142 -0.28494 -0.27580 -0.27168 -0.23395 -0.23043 -0.22400 -0.21853 -0.21613 -0.19804 -0.15176</array>
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                     </module>
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                     <module cmlx:templateRef="l601.grossorbpop">
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                        <matrix cols="1"
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                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="45">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="45">O O N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="45">-0.477843 -0.317902 -0.089155 -0.009019 -0.461503 0.320786 0.286666 -0.421840 0.211413 -0.369818 0.159235 -0.474276 -0.401280 -0.373729 -0.350642 -0.377551 -0.241567 -0.243225 -0.254505 -0.221240 -0.606571 -0.646476 0.193382 0.283573 0.237825 0.212352 0.201818 0.188985 0.245685 0.221925 0.258336 0.343669 0.290545 0.227062 0.249981 0.227908 0.225375 0.229179 0.226460 0.220782 0.184688 0.219918 0.212904 0.184551 0.273141</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">5.41403281e-02 -4.98088788e-01 1.89824363e-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">0.1376 -1.2660 0.4825</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.3618</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-124.8291 -125.4109 -122.8979</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-1.9298 2.9452 4.7011</array>
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                        id="a35"
                        x3="-0.79158064"
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                        y3="-1.70323424"
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                        z3="-2.28503594"/>
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                        y3="-1.46564233"
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                        id="a39"
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                        x3="-4.59396111"
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                        z3="1.41086433"/>
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                        id="a45"
                        x3="-2.82974305"
                        y3="-0.30183966"
                        z3="1.54926994"/>
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               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a32" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a22" order="S"/>
                  <bond atomRefs2="a3 a21" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a23" order="S"/>
                  <bond atomRefs2="a5 a24" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a12 a29" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a33" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a34" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a35" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a36" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a37" order="S"/>
                  <bond atomRefs2="a19 a38" order="S"/>
                  <bond atomRefs2="a20 a39" order="S"/>
                  <bond atomRefs2="a21 a41" order="S"/>
                  <bond atomRefs2="a21 a40" order="S"/>
                  <bond atomRefs2="a21 a42" order="S"/>
                  <bond atomRefs2="a22 a44" order="S"/>
                  <bond atomRefs2="a22 a43" order="S"/>
                  <bond atomRefs2="a22 a45" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">274.2087999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C19H23NO2/c1-20(2)13-7-12-19(21)16-9-4-3-8-15(16)14-22-18-11-6-5-10-17(18)19/h3-6,8-11,21H,7,12-14H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,22,19,17,18,20,8,15,13,14,16,5,10,12,9,6,7,11,4,3,1,2/E:(1,2)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,15.3,16.3,17.3,18.3/rA:45OONCCC3C3CC3CC3CC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s4;s5;s6;s3s8;s2s7;s2s9;s6;s7;s9;s11;s13;s14;s15s17;s16s18;s3;s3;s5;s5;s8;s8;s10;s10;s12;s12;s13;s1;s14;s15;s16;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2069</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000020593</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">25-Apr-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">129</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C19H23NO2)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="0.39275"
                        y3="-0.22536"
                        z3="-2.56535"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.31816"
                        y3="0.7617"
                        z3="1.59751"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-3.24772"
                        y3="-2.23276"
                        z3="0.74616"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.30105"
                        y3="-0.14653"
                        z3="-1.08967"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.79464"
                        y3="-1.15858"
                        z3="-0.62845"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.67031"
                        y3="-0.50621"
                        z3="-0.44847"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.0275"
                        y3="1.32186"
                        z3="-0.77798"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.22414"
                        y3="-0.78922"
                        z3="-1.0709"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.93006"
                        y3="-0.35519"
                        z3="0.94549"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.25484"
                        y3="-1.87458"
                        z3="-0.69402"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.26896"
                        y3="1.72833"
                        z3="0.55938"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.95418"
                        y3="0.14619"
                        z3="2.01629"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.7132"
                        y3="-0.98051"
                        z3="-1.28428"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.09079"
                        y3="2.30399"
                        z3="-1.79279"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.21288"
                        y3="-0.69825"
                        z3="1.4477"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-0.58945"
                        y3="3.06263"
                        z3="0.88096"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.97662"
                        y3="-1.33827"
                        z3="-0.76981"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-0.39821"
                        y3="3.64893"
                        z3="-1.4828"/>
                  <atom elementType="C"
                        id="a19"
                        x3="4.22934"
                        y3="-1.20224"
                        z3="0.61229"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-0.65384"
                        y3="4.03091"
                        z3="-0.14618"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-4.0940"
                        y3="-3.41292"
                        z3="1.01303"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-3.58788"
                        y3="-1.09854"
                        z3="1.63202"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-0.51421"
                        y3="-2.15341"
                        z3="-1.0407"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-0.78402"
                        y3="-1.2734"
                        z3="0.46517"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.51012"
                        y3="0.17995"
                        z3="-0.62256"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.26277"
                        y3="-0.64291"
                        z3="-2.16838"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.03179"
                        y3="-2.80053"
                        z3="-1.26203"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-4.27247"
                        y3="-1.52999"
                        z3="-1.0224"/>
                  <atom elementType="H"
                        id="a29"
                        x3="0.62664"
                        y3="-0.69619"
                        z3="2.65291"/>
                  <atom elementType="H"
                        id="a30"
                        x3="1.49154"
                        y3="0.87247"
                        z3="2.66109"/>
                  <atom elementType="H"
                        id="a31"
                        x3="2.53166"
                        y3="-1.03232"
                        z3="-2.36136"/>
                  <atom elementType="H"
                        id="a32"
                        x3="0.29023"
                        y3="-1.17646"
                        z3="-2.82197"/>
                  <atom elementType="H"
                        id="a33"
                        x3="0.09113"
                        y3="1.99239"
                        z3="-2.82386"/>
                  <atom elementType="H"
                        id="a34"
                        x3="3.41508"
                        y3="-0.56621"
                        z3="2.51907"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-0.79158"
                        y3="3.31795"
                        z3="1.92624"/>
                  <atom elementType="H"
                        id="a36"
                        x3="4.75916"
                        y3="-1.70323"
                        z3="-1.44424"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-0.44484"
                        y3="4.39353"
                        z3="-2.28504"/>
                  <atom elementType="H"
                        id="a38"
                        x3="5.20672"
                        y3="-1.46564"
                        z3="1.03115"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-0.90191"
                        y3="5.0701"
                        z3="0.09689"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-3.75494"
                        y3="-4.26356"
                        z3="0.39417"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-5.18029"
                        y3="-3.24094"
                        z3="0.79558"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-4.00346"
                        y3="-3.70432"
                        z3="2.07506"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-3.59143"
                        y3="-1.44579"
                        z3="2.68093"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-4.59396"
                        y3="-0.65702"
                        z3="1.41086"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-2.82974"
                        y3="-0.30184"
                        z3="1.54927"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a32" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a22" order="S"/>
                  <bond atomRefs2="a3 a21" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a23" order="S"/>
                  <bond atomRefs2="a5 a24" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a12 a29" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a33" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a34" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a35" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a36" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a37" order="S"/>
                  <bond atomRefs2="a19 a38" order="S"/>
                  <bond atomRefs2="a20 a39" order="S"/>
                  <bond atomRefs2="a21 a41" order="S"/>
                  <bond atomRefs2="a21 a40" order="S"/>
                  <bond atomRefs2="a21 a42" order="S"/>
                  <bond atomRefs2="a22 a44" order="S"/>
                  <bond atomRefs2="a22 a43" order="S"/>
                  <bond atomRefs2="a22 a45" order="S"/>
               </bondArray>
               <formula concise="C 19 H 23 N 1 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">274.2087999999998</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/C19H23NO2/c1-20(2)13-7-12-19(21)16-9-4-3-8-15(16)14-22-18-11-6-5-10-17(18)19/h3-6,8-11,21H,7,12-14H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,22,19,17,18,20,8,15,13,14,16,5,10,12,9,6,7,11,4,3,1,2/E:(1,2)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,15.3,16.3,17.3,18.3/rA:45OONCCC3C3CC3CC3CC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s4;s5;s6;s3s8;s2s7;s2s9;s6;s7;s9;s11;s13;s14;s15s17;s16s18;s3;s3;s5;s5;s8;s8;s10;s10;s12;s12;s13;s1;s14;s15;s16;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;/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-3242.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=000020593-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">000020593</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="45">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="45">16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="45">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 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="45">0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="45">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000242 0.000060 0.076616 0.025784</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">-1.861452e-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">1840.0852913543</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">266</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">620</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">266</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">80</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">80</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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="0.392747"
                                 y3="-0.225359"
                                 z3="-2.565348">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.318155"
                                 y3="0.761695"
                                 z3="1.597513">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-3.247723"
                                 y3="-2.232763"
                                 z3="0.746157">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.301046"
                                 y3="-0.146527"
                                 z3="-1.089665">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.794639"
                                 y3="-1.158579"
                                 z3="-0.628452">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.670312"
                                 y3="-0.506212"
                                 z3="-0.448471">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.027498"
                                 y3="1.321858"
                                 z3="-0.777983">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.224142"
                                 y3="-0.789222"
                                 z3="-1.0709">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.930063"
                                 y3="-0.355188"
                                 z3="0.945487">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.254836"
                                 y3="-1.874583"
                                 z3="-0.694017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.268957"
                                 y3="1.728328"
                                 z3="0.559377">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.954178"
                                 y3="0.146193"
                                 z3="2.01629">
                              <property dictRef="g:atomicType">
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                                 x3="-0.589453"
                                 y3="3.062628"
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                                 id="a18"
                                 x3="-0.398213"
                                 y3="3.648928"
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                           <atom elementType="C"
                                 id="a19"
                                 x3="4.229343"
                                 y3="-1.202237"
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                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-0.653836"
                                 y3="4.030912"
                                 z3="-0.146184">
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                           <atom elementType="C"
                                 id="a21"
                                 x3="-4.093998"
                                 y3="-3.412921"
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                           <atom elementType="C"
                                 id="a22"
                                 x3="-3.587879"
                                 y3="-1.098536"
                                 z3="1.63202">
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                                 id="a23"
                                 x3="-0.514213"
                                 y3="-2.153413"
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                                 id="a25"
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                                 id="a26"
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                           <atom elementType="H"
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                                 id="a39"
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                                 id="a41"
                                 x3="-5.180292"
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                                 z3="0.795582">
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                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-4.003456"
                                 y3="-3.704315"
                                 z3="2.075057">
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                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-3.591429"
                                 y3="-1.445791"
                                 z3="2.680927">
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                           </atom>
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                                 id="a44"
                                 x3="-4.593961"
                                 y3="-0.657021"
                                 z3="1.410864">
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                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-2.829743"
                                 y3="-0.30184"
                                 z3="1.54927">
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                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a32" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a35" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a36" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a37" order="S"/>
                           <bond atomRefs2="a19 a38" order="S"/>
                           <bond atomRefs2="a20 a39" order="S"/>
                           <bond atomRefs2="a21 a41" order="S"/>
                           <bond atomRefs2="a21 a40" order="S"/>
                           <bond atomRefs2="a21 a42" order="S"/>
                           <bond atomRefs2="a22 a44" order="S"/>
                           <bond atomRefs2="a22 a43" order="S"/>
                           <bond atomRefs2="a22 a45" order="S"/>
                        </bondArray>
                        <formula concise="C 19 H 23 N 1 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">274.2087999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C19H23NO2/c1-20(2)13-7-12-19(21)16-9-4-3-8-15(16)14-22-18-11-6-5-10-17(18)19/h3-6,8-11,21H,7,12-14H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,22,19,17,18,20,8,15,13,14,16,5,10,12,9,6,7,11,4,3,1,2/E:(1,2)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,15.3,16.3,17.3,18.3/rA:45OONCCC3C3CC3CC3CC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s4;s5;s6;s3s8;s2s7;s2s9;s6;s7;s9;s11;s13;s14;s15s17;s16s18;s3;s3;s5;s5;s8;s8;s10;s10;s12;s12;s13;s1;s14;s15;s16;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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0.000000 5.452359 2.102017 5.980808 4.064946 4.491421 3.406182 3.786378 5.522253 2.154699 6.428930 2.872117 1.109956 4.526798 4.938632 2.627252 3.506594 4.778501 5.334017 3.999689 4.739115 7.230416 5.544761 5.184808 3.821649 5.222570 6.301985 7.024405 7.250082 1.791312 0.000000 2.295154 5.197365 6.670754 2.716149 3.752754 2.162834 3.820800 4.933762 3.428654 6.080538 4.898502 4.800121 1.093500 4.281524 3.883893 6.084620 2.171303 5.591966 3.428356 6.378926 7.807247 7.307544 3.504044 4.363614 5.469239 4.814089 5.940287 6.952451 5.374470 5.471294 0.000000 0.990430 4.863989 5.134629 2.015379 2.447198 2.826191 3.243518 3.088406 4.190140 4.193214 4.492657 5.059545 2.876396 3.649370 5.196217 5.696964 4.222208 5.054865 5.226036 5.930243 6.239428 5.906252 2.185063 3.459583 3.810409 2.688805 4.013330 4.917480 5.506187 5.975382 2.292802 0.000000 2.253049 4.607679 6.461031 2.761610 3.941198 3.792010 2.156228 4.021286 4.806331 5.539425 3.412581 5.251704 4.252493 1.092381 5.935583 3.915909 5.514482 2.186782 6.256009 3.446811 7.839291 6.553155 4.553441 4.716893 3.859691 3.593796 5.929928 5.890110 6.124561 5.770624 3.913946 3.175099 0.000000 5.924691 4.068121 7.093202 4.785007 5.289566 3.442979 5.127054 6.688677 2.173927 7.518211 4.762079 2.610809 3.889700 6.254700 1.098249 5.646955 3.424643 6.951513 2.168725 6.692769 8.170564 7.078955 5.534481 4.727687 6.747929 7.363153 7.800701 8.518755 2.794666 2.406228 4.981597 6.218022 6.792792 0.000000 5.842265 2.620427 6.183499 4.721455 5.154201 5.130731 3.446889 5.282420 4.675594 6.316312 2.160638 3.621579 6.408407 3.917964 5.691622 1.094830 7.189220 3.447587 6.882459 2.195959 7.552784 5.235571 6.230208 4.818228 4.392814 5.883771 7.253923 6.656843 4.318879 3.425354 6.953582 6.626879 5.009969 5.756223 0.000000 4.744109 6.411493 8.317956 4.735381 5.639755 3.459103 5.701506 7.052752 3.941040 8.050858 6.408747 5.465666 2.175750 6.300898 3.429910 7.531776 1.095631 7.432740 2.181974 7.991614 9.345566 8.916393 5.307915 5.878558 7.554072 7.138362 7.869950 9.043132 5.905793 5.845104 2.500603 4.706060 6.111591 4.336726 8.208724 0.000000 4.702580 5.317937 7.807177 4.753669 5.804527 5.643962 3.446817 5.612570 6.215044 7.051002 3.901912 6.204718 6.313082 2.175736 7.296468 3.437407 7.395862 1.095530 7.845707 2.179417 9.226823 7.442096 6.664506 6.308155 4.978301 5.355767 7.713191 7.164705 7.171929 6.372725 6.189120 5.643879 2.518542 7.910589 4.360270 8.059721 0.000000 6.135751 5.983813 8.493955 5.504866 6.234169 3.951703 6.200012 7.752022 3.460768 8.645307 6.356653 4.653236 3.437186 7.088607 2.176648 7.356860 2.184682 7.993375 1.095486 8.120611 9.502397 8.822740 6.123287 6.020484 8.061783 8.167446 8.655262 9.699286 4.919270 4.682517 4.341989 6.253164 7.279314 2.496570 7.724218 2.526719 8.790172 0.000000 6.066755 4.599454 7.697805 5.483447 6.271687 6.165141 3.947063 6.119125 6.178503 7.374987 3.432485 5.601249 7.182371 3.446762 7.213180 2.177691 8.100519 2.183772 8.120194 1.095689 9.109907 6.900952 7.322810 6.355278 5.197839 6.294594 8.266188 7.494974 6.489972 5.470267 7.421042 6.997170 4.357660 7.501416 2.535492 8.961070 2.517981 8.994667 0.000000 6.501471 6.205858 2.122565 5.966804 4.410220 6.652899 6.816498 4.069495 6.920879 2.672351 6.934123 6.652290 7.445294 7.832085 7.897588 7.995640 8.348010 8.797617 8.553833 8.871699 1.105226 3.402576 4.124789 4.215736 4.725257 4.679987 2.325167 3.122005 6.084922 7.683961 7.586513 6.019731 8.017788 8.342345 8.282994 9.078818 9.647800 9.409857 9.764492 0.000000 7.172752 6.348590 2.180297 6.570742 5.059454 7.480455 7.060210 4.270073 7.675103 2.791636 6.990757 7.112985 8.470096 7.959214 8.794084 7.798598 9.482602 8.690780 9.629702 8.617171 1.121113 2.797378 5.130979 4.827794 4.565462 4.903746 3.007290 2.656423 6.606508 8.056902 8.620816 6.875710 8.262935 9.165423 7.972346 10.304079 9.497362 10.540264 9.373698 1.799579 0.000000 7.277575 5.809883 2.121927 6.418883 4.907773 6.984819 7.015019 4.643358 6.906463 3.402370 6.764420 6.277579 7.988596 8.146717 7.842546 7.672861 8.796200 8.928959 8.728061 8.717087 1.104990 2.675644 4.928290 4.343481 4.959301 5.514424 3.591253 3.793983 5.551627 7.175332 8.338409 6.986176 8.556725 8.067185 7.723374 9.652626 9.861502 9.535654 9.514363 1.788820 1.799086 0.000000 6.699740 4.094033 2.116789 5.572864 4.342409 6.193695 5.685556 4.046821 5.889655 3.418685 5.061109 4.861964 7.462415 6.806581 6.955450 5.707676 8.318329 7.313646 8.093395 6.827612 2.627555 1.104900 4.880623 3.580618 3.837350 5.091726 4.206590 3.766368 4.284254 5.586710 7.942783 6.739561 7.462243 7.063354 5.576911 9.317488 8.286100 8.951510 7.507836 3.632599 3.049851 2.374400 0.000000 6.392484 4.508892 2.176501 5.520357 4.341108 6.536129 5.436874 3.434046 6.547562 2.776011 5.012043 5.638576 7.795061 6.269737 7.807037 5.491144 8.869858 6.672241 8.876129 6.318679 2.828996 1.120735 4.989358 3.973652 3.029472 4.271486 3.765550 2.605034 5.366462 6.398107 8.071243 6.483980 6.848532 8.085855 5.524863 9.834990 7.508856 9.841309 6.939575 3.839884 2.720114 3.174248 1.800080 0.000000 5.226889 2.727913 2.132642 4.097553 3.101310 4.927802 3.988117 2.733054 4.798245 2.772465 3.414542 3.838867 6.262090 5.045952 6.056463 4.096972 7.264914 5.542054 7.177697 5.136329 3.400693 1.102879 3.936742 2.510814 2.247467 3.776066 3.766652 3.194258 3.649676 4.613964 6.676170 5.441223 5.737534 6.325201 4.171223 8.277465 6.514303 8.136804 5.889286 4.229117 3.838159 3.637429 1.780291 1.804931 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C19H23NO2</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="-0.728506"
                                 y3="0.039902"
                                 z3="2.484445">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.065918"
                                 y3="0.559642"
                                 z3="-1.74732">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="3.688571"
                                 y3="-1.128701"
                                 z3="-0.2308">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.511778"
                                 y3="-0.081353"
                                 z3="1.02479">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.890917"
                                 y3="-0.73122"
                                 z3="0.806591">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.620148"
                                 y3="-0.967513"
                                 z3="0.391048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.636142"
                                 y3="1.347235"
                                 z3="0.472603">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.073899"
                                 y3="0.153588"
                                 z3="1.246289">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.766136"
                                 y3="-1.125471"
                                 z3="-1.018609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.429778"
                                 y3="-0.573206"
                                 z3="1.120827">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.397014"
                                 y3="1.601755"
                                 z3="-0.902203">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.893217"
                                 y3="-0.498708"
                                 z3="-2.112014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.540063"
                                 y3="-1.627079"
                                 z3="1.245373">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.995553"
                                 y3="2.437476"
                                 z3="1.297605">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.812967"
                                 y3="-1.946327"
                                 z3="-1.514461">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-0.485296"
                                 y3="2.901311"
                                 z3="-1.440581">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.562662"
                                 y3="-2.457071"
                                 z3="0.741066">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-1.100751"
                                 y3="3.744377"
                                 z3="0.768075">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.698506"
                                 y3="-2.624853"
                                 z3="-0.653919">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-0.840571"
                                 y3="3.9809"
                                 z3="-0.600926">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="4.889229"
                                 y3="-1.988065"
                                 z3="-0.240376">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="3.741826"
                                 y3="-0.094983"
                                 z3="-1.286982">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.899504"
                                 y3="-1.687582"
                                 z3="1.37543">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.032561"
                                 y3="-1.008426"
                                 z3="-0.248116">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.082504"
                                 y3="1.082388"
                                 z3="0.646834">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.948237"
                                 y3="0.469975"
                                 z3="2.300547">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.454131"
                                 y3="-1.422668"
                                 z3="1.833276">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.244546"
                                 y3="0.134753"
                                 z3="1.432438">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-0.249792"
                                 y3="-1.271717"
                                 z3="-2.570953">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.56253"
                                 y3="-0.098709"
                                 z3="-2.901965">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.465946"
                                 y3="-1.450958"
                                 z3="2.322048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-0.356598"
                                 y3="-0.772647"
                                 z3="2.91153">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-1.176481"
                                 y3="2.24431"
                                 z3="2.357439">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.932653"
                                 y3="-2.053713"
                                 z3="-2.600875">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-0.265937"
                                 y3="3.046602"
                                 z3="-2.503325">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-4.255021"
                                 y3="-2.953221"
                                 z3="1.430182">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-1.377971"
                                 y3="4.575502"
                                 z3="1.425772">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-4.491625"
                                 y3="-3.257675"
                                 z3="-1.066944">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-0.911558"
                                 y3="4.993643"
                                 z3="-1.013048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="4.774979"
                                 y3="-2.798063"
                                 z3="0.502844">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="5.835248"
                                 y3="-1.435022"
                                 z3="-0.003549">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="5.008364"
                                 y3="-2.451336"
                                 z3="-1.236464">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="3.965996"
                                 y3="-0.577109"
                                 z3="-2.255541">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="4.526194"
                                 y3="0.683048"
                                 z3="-1.098619">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="2.765498"
                                 y3="0.408424"
                                 z3="-1.385504">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a32" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a35" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a36" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a37" order="S"/>
                           <bond atomRefs2="a19 a38" order="S"/>
                           <bond atomRefs2="a20 a39" order="S"/>
                           <bond atomRefs2="a21 a41" order="S"/>
                           <bond atomRefs2="a21 a40" order="S"/>
                           <bond atomRefs2="a21 a42" order="S"/>
                           <bond atomRefs2="a22 a44" order="S"/>
                           <bond atomRefs2="a22 a43" order="S"/>
                           <bond atomRefs2="a22 a45" order="S"/>
                        </bondArray>
                        <formula concise="C 19 H 23 N 1 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">274.2087999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C19H23NO2/c1-20(2)13-7-12-19(21)16-9-4-3-8-15(16)14-22-18-11-6-5-10-17(18)19/h3-6,8-11,21H,7,12-14H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,22,19,17,18,20,8,15,13,14,16,5,10,12,9,6,7,11,4,3,1,2/E:(1,2)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,15.3,16.3,17.3,18.3/rA:45OONCCC3C3CC3CC3CC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s4;s5;s6;s3s8;s2s7;s2s9;s6;s7;s9;s11;s13;s14;s15s17;s16s18;s3;s3;s5;s5;s8;s8;s10;s10;s12;s12;s13;s1;s14;s15;s16;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3294529 0.2305128 0.1846929</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= 15931 NPrTT= 80731 LenC2= 14361 LenP2D= 45477.</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= 266 RedAO= T EigKep= 5.69D-04 NBF= 266</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266</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= 254 255 255 255 257 MxSgAt= 45 MxSgA2= 45.</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">-941.372853858758</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-941.503274422589</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.130420563831</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-941.691458233777</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.188183811188</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-941.706211819703</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.014753585926</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-941.725306554106</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.019094734403</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-941.727065644583</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001759090476</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-941.727105360587</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000039716004</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-941.727118618248</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000013257661</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-941.727223621397</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000105003149</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-941.727228107668</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004486271</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-941.727226830608</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001277059</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-941.727228424532</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001593924</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-941.727228441896</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000017364</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-941.727228442303</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000407</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-941.727228442392</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000089</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-941.727228442448</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000056</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-941.727228442500</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000052</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">-941.727228442</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.368761833082e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.872709357466e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.154020654361e+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=      234544 IEndB=      234544 NGot=   402653184 MDV=   402506303</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402506303 LenY=   402435106</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=    45.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     46 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=111111111111111111111111111111111111111111111</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= 402652464 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= 810000000 NMat= 138 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= 138 NMatS0= 138 NMatT0= 0 NMatD0= 138 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 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">135 vectors produced by pass 0 Test12= 1.49D-14 1.00D-09 XBig12= 3.74D+02 7.08D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 135 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">135 vectors produced by pass 1 Test12= 1.49D-14 1.00D-09 XBig12= 8.00D+01 1.43D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">135 vectors produced by pass 2 Test12= 1.49D-14 1.00D-09 XBig12= 3.87D-01 4.72D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">135 vectors produced by pass 3 Test12= 1.49D-14 1.00D-09 XBig12= 9.09D-05 6.23D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">80 vectors produced by pass 4 Test12= 1.49D-14 1.00D-09 XBig12= 1.51D-08 1.16D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">5 vectors produced by pass 5 Test12= 1.49D-14 1.00D-09 XBig12= 1.88D-12 8.15D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.49D-14 1.00D-09 XBig12= 1.81D-15 3.32D-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 628 with 138 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 210.04 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">197.092 19.382 226.585 -6.284 0.734 206.434</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">297.889 39.678 387.662 -26.151 3.765 434.005</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">PT8022.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-04-25T18:05:40.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="80">-18.77759 -18.76347 -13.98005 -9.97132 -9.95837 -9.95412 -9.92145 -9.91759 -9.91137 -9.91113 -9.90728 -9.90678 -9.90512 -9.90334 -9.90317 -9.90158 -9.90119 -9.89899 -9.89625 -9.89595 -9.88907 -9.88387 -0.95496 -0.93604 -0.82550 -0.78284 -0.77332 -0.72254 -0.70382 -0.68963 -0.67426 -0.66836 -0.63410 -0.62560 -0.61563 -0.59085 -0.55282 -0.54899 -0.54017 -0.52449 -0.51790 -0.49679 -0.46575 -0.45161 -0.44453 -0.42870 -0.42235 -0.41740 -0.41276 -0.40474 -0.40319 -0.39588 -0.38979 -0.38468 -0.38023 -0.37423 -0.36850 -0.36517 -0.34340 -0.33708 -0.33453 -0.32817 -0.32510 -0.32048 -0.31300 -0.31110 -0.30761 -0.30042 -0.29596 -0.29143 -0.28494 -0.27580 -0.27169 -0.23395 -0.23043 -0.22401 -0.21853 -0.21612 -0.19803 -0.15175</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="186">-0.04231 -0.04208 -0.02871 -0.02667 0.03900 0.04969 0.08039 0.08621 0.09101 0.09193 0.10117 0.10705 0.10870 0.11200 0.11832 0.12843 0.13231 0.13357 0.14247 0.14397 0.14738 0.15196 0.15470 0.16204 0.16541 0.16976 0.17274 0.17567 0.17846 0.18616 0.18757 0.19104 0.19390 0.19978 0.20183 0.20355 0.20930 0.21664 0.22399 0.22928 0.24472 0.24590 0.25100 0.25805 0.26469 0.26606 0.27075 0.27160 0.28031 0.28225 0.28994 0.29270 0.30679 0.31146 0.31645 0.32305 0.32885 0.33382 0.34215 0.35028 0.35446 0.35653 0.35783 0.36204 0.36678 0.37661 0.37739 0.38147 0.38709 0.38793 0.39116 0.39694 0.40018 0.40339 0.41549 0.42006 0.42353 0.42595 0.43126 0.44135 0.44482 0.45462 0.45901 0.47543 0.47882 0.48176 0.48908 0.50320 0.51728 0.52419 0.52516 0.53984 0.54466 0.56123 0.57930 0.59705 0.60141 0.61698 0.62243 0.62763 0.63141 0.64563 0.65838 0.65858 0.67142 0.69171 0.70886 0.71167 0.72437 0.74149 0.75179 0.79403 0.81009 0.81745 0.83744 0.85769 0.87990 0.88635 0.90944 0.91125 0.92985 0.93439 0.93763 0.94074 0.94801 0.95895 0.97422 0.98903 0.99266 1.01439 1.02964 1.03528 1.04754 1.05495 1.07291 1.07827 1.09442 1.10368 1.11569 1.12588 1.13311 1.15376 1.15717 1.17158 1.18969 1.20740 1.21442 1.22266 1.22673 1.25090 1.26834 1.28481 1.30669 1.32719 1.33680 1.36786 1.39356 1.43785 1.46241 1.48849 1.50026 1.55017 1.83288 1.84451 22.29850 22.39938 22.52224 22.54171 22.57563 22.57858 22.58344 22.59297 22.60455 22.61349 22.65593 22.67891 22.68821 22.69461 22.69842 22.71845 22.71929 22.78822 22.80477 31.53276 41.58307 41.59927</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="45">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="45">O O N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="45">-0.477773 -0.317890 -0.089231 -0.009277 -0.461421 0.320672 0.286899 -0.422099 0.211526 -0.369703 0.159381 -0.474336 -0.401333 -0.373670 -0.350758 -0.377600 -0.241606 -0.243291 -0.254440 -0.221262 -0.606383 -0.646443 0.193385 0.283567 0.237905 0.212428 0.201807 0.188982 0.245698 0.221945 0.258405 0.343673 0.290429 0.227098 0.249990 0.227925 0.225376 0.229156 0.226447 0.220737 0.184648 0.219877 0.212892 0.184529 0.273137</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="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="22">O O N C C C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="22">-0.134100 -0.317890 -0.089231 -0.009277 0.015530 0.320672 0.286899 0.028234 0.211526 0.021086 0.159381 -0.006693 -0.142928 -0.083241 -0.123660 -0.127609 -0.013681 -0.017915 -0.025284 0.005184 0.018879 0.024115</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">1.27575731e-01 -5.10940574e-01 -9.99090006e-02</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.97091501e+02 1.93819427e+01 2.26585143e+02 -6.28428414e+00 7.34280750e-01 2.06434488e+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">-12.1887 -3.1997 -0.0005 -0.0004 0.0001 8.8123 15.8367 26.3381 39.8757</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="129">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="129">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="129">15.7129 26.2908 39.8306 53.1374 78.8808 86.6777 102.1857 130.0632 140.3188 198.3209 221.2822 229.1636 233.7473 266.4931 274.8599 292.9257 298.6246 304.9444 315.7055 332.8602 336.7840 350.6530 377.7505 419.3075 439.8802 448.8573 465.9749 482.8159 525.2006 528.1902 537.1461 566.1946 607.0424 626.1284 640.9207 683.5945 721.9550 738.3345 743.1614 764.5712 769.8549 776.6578 797.8465 804.9260 867.1956 871.1176 882.6038 904.8368 917.6529 950.7626 956.8910 969.3162 975.5458 988.9599 989.9707 1001.0500 1027.9796 1036.6008 1044.1721 1053.9432 1059.3258 1067.5403 1086.7885 1094.2573 1099.9297 1109.7405 1138.4847 1144.1509 1151.7506 1168.5590 1174.0385 1178.0351 1193.6154 1205.8715 1223.4499 1241.1750 1244.6877 1260.0956 1269.4610 1270.0681 1285.8642 1315.9682 1335.9426 1346.9729 1364.5080 1369.4509 1376.0634 1390.0200 1418.9704 1428.5603 1432.4669 1442.8995 1451.4238 1457.8592 1460.2413 1467.0231 1472.0520 1474.2693 1474.9737 1480.6870 1484.3454 1496.1901 1582.4777 1589.0757 1607.4539 1610.2891 2818.5914 2840.4001 2857.3747 2950.4048 2957.8948 2992.2084 2995.7775 3014.2559 3030.1123 3036.8683 3051.6531 3073.8995 3088.7636 3102.7120 3106.1070 3129.7897 3131.7079 3147.5732 3152.9016 3164.3928 3168.7076 3184.5266 3563.8492</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="129">3.4058 3.5192 4.3550 2.9951 3.5535 3.4125 3.5041 2.9922 3.7962 2.5748 1.9189 1.2612 3.4218 2.0323 4.2520 1.9416 2.5349 1.9008 4.0409 2.6370 2.3593 3.1373 3.3084 2.2058 3.4292 4.0934 3.4534 4.6423 3.6597 4.3261 4.1890 4.6339 4.1485 5.2307 5.0387 4.2406 3.2031 1.8417 2.4055 1.6966 2.0300 2.2646 2.2760 3.2586 2.3808 1.3426 1.6823 2.1270 3.0090 1.4147 1.4423 2.4876 6.5174 1.3235 1.3343 1.9852 2.5246 1.5427 2.3202 2.2601 2.3301 2.5062 1.5335 1.9838 1.8751 2.4053 1.4840 1.5388 1.5173 1.3428 1.4370 1.3333 2.2725 3.1345 1.7673 1.4338 1.3149 1.4467 1.9278 1.4357 1.4180 1.2381 1.7872 1.8326 1.4482 1.4082 7.5312 2.9063 1.1432 2.1542 2.1052 1.1588 1.2216 1.1054 1.0542 1.1070 1.9054 1.0822 1.1556 2.2887 1.0636 1.0619 6.8463 6.9061 6.7064 6.4630 1.0702 1.0575 1.0576 1.0726 1.0647 1.0822 1.0665 1.0713 1.0729 1.0974 1.0980 1.1009 1.0998 1.0882 1.0880 1.0857 1.0879 1.0916 1.0945 1.0976 1.0970 1.0948 1.0657</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="129">0.0005 0.0014 0.0041 0.0050 0.0130 0.0151 0.0216 0.0298 0.0440 0.0597 0.0554 0.0390 0.1102 0.0850 0.1893 0.0982 0.1332 0.1041 0.2373 0.1721 0.1577 0.2273 0.2782 0.2285 0.3909 0.4859 0.4418 0.6376 0.5948 0.7111 0.7121 0.8752 0.9007 1.2082 1.2195 1.1675 0.9837 0.5915 0.7827 0.5844 0.7089 0.8048 0.8536 1.2439 1.0549 0.6003 0.7721 1.0260 1.4929 0.7535 0.7781 1.3771 3.6544 0.7626 0.7705 1.1721 1.5718 0.9767 1.4904 1.4791 1.5406 1.6828 1.0672 1.3995 1.3366 1.7453 1.1333 1.1868 1.1859 1.0803 1.1670 1.0902 1.9076 2.6855 1.5586 1.3013 1.2002 1.3534 1.8305 1.3645 1.3814 1.2632 1.8793 1.9590 1.5886 1.5560 8.4022 3.3086 1.3561 2.5902 2.5451 1.4215 1.5163 1.3843 1.3244 1.4036 2.4326 1.3858 1.4812 2.9564 1.3807 1.4005 10.1013 10.2747 10.2097 9.8740 5.0095 5.0266 5.0874 5.5012 5.4883 5.7089 5.6393 5.7349 5.8039 5.9630 6.0246 6.1286 6.1821 6.1723 6.1847 6.2660 6.2863 6.3717 6.4103 6.4757 6.4897 6.5415 7.9752</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="129">1.4709 0.0464 0.2412 0.7183 4.9409 0.6532 2.1692 4.7012 0.3139 2.8976 5.9049 0.8079 7.4409 6.3216 26.4460 26.1511 68.7849 14.8167 5.3599 17.0849 16.0284 1.3795 0.5510 1.6114 7.6682 7.0181 1.2144 8.3072 5.0228 6.8209 1.4106 2.0767 12.5949 4.0314 21.3698 2.8417 10.6286 12.4262 16.3786 33.2562 20.6932 75.4608 15.1193 3.8293 3.6091 0.8839 3.9892 3.5896 28.2185 2.8095 2.6066 43.3862 61.2833 0.0998 1.4425 7.3558 16.7922 18.0576 7.7147 11.2871 0.7327 11.3216 1.6569 16.5973 11.3158 13.8827 7.6229 13.9341 24.8322 5.3115 15.1523 6.6902 10.5827 60.0996 25.3256 23.8096 10.0393 0.8549 8.9226 10.6243 2.1057 8.7943 28.5200 4.8825 6.8078 5.4993 6.2103 4.2922 1.9609 12.5859 24.8709 4.7117 7.9696 6.3358 18.0921 7.0143 34.2304 11.3694 38.7384 13.7440 9.4008 16.5545 7.3891 3.3003 1.5818 3.2374 74.9178 85.9159 262.9475 35.4835 48.8029 23.1416 31.9986 44.4746 26.9691 14.4310 32.7891 36.0160 25.7792 7.8351 11.2211 3.6863 9.9494 22.9455 23.3132 17.7966 24.4318 7.6368 8.0705</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="45">8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
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   </module>
</module>
