<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:compchem="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        convention="convention:compchem"
        id="gaussian.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2031</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000203413</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">6-Nov-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-0.17859"
                        y3="0.1951"
                        z3="-1.99893"/>
                  <atom elementType="N"
                        id="a2"
                        x3="3.33748"
                        y3="0.69379"
                        z3="0.29427"/>
                  <atom elementType="C"
                        id="a3"
                        x3="0.89338"
                        y3="0.92415"
                        z3="-0.03235"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.37746"
                        y3="0.19112"
                        z3="-0.5685"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.17027"
                        y3="0.17859"
                        z3="-0.49574"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.45017"
                        y3="-1.25691"
                        z3="-0.07912"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.68925"
                        y3="0.89558"
                        z3="-0.22028"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.92282"
                        y3="2.37512"
                        z3="-0.51588"/>
                  <atom elementType="C"
                        id="a9"
                        x3="4.58558"
                        y3="0.6971"
                        z3="-0.54014"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.77183"
                        y3="-1.54413"
                        z3="1.25459"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.8548"
                        y3="1.56143"
                        z3="1.00266"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.17702"
                        y3="-2.31078"
                        z3="-0.96288"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.76264"
                        y3="0.8507"
                        z3="-1.12241"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.5189"
                        y3="-0.10311"
                        z3="1.54357"/>
                  <atom elementType="C"
                        id="a15"
                        x3="5.68044"
                        y3="1.51926"
                        z3="0.14212"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-0.8304"
                        y3="-2.86984"
                        z3="1.69427"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.07195"
                        y3="2.17457"
                        z3="1.31354"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-0.23859"
                        y3="-3.63517"
                        z3="-0.52228"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.9784"
                        y3="1.46439"
                        z3="-0.8121"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-0.56684"
                        y3="-3.91801"
                        z3="0.80729"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-4.13643"
                        y3="2.12801"
                        z3="0.40844"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.85141"
                        y3="0.90817"
                        z3="1.08437"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.03896"
                        y3="-0.91949"
                        z3="-0.39763"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.31286"
                        y3="0.37004"
                        z3="-1.58222"/>
                  <atom elementType="H"
                        id="a25"
                        x3="1.87607"
                        y3="2.84739"
                        z3="-0.23942"/>
                  <atom elementType="H"
                        id="a26"
                        x3="0.82961"
                        y3="2.4262"
                        z3="-1.60872"/>
                  <atom elementType="H"
                        id="a27"
                        x3="0.11472"
                        y3="2.97485"
                        z3="-0.08827"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-0.99363"
                        y3="-0.08249"
                        z3="-2.47175"/>
                  <atom elementType="H"
                        id="a29"
                        x3="4.96049"
                        y3="-0.32502"
                        z3="-0.76248"/>
                  <atom elementType="H"
                        id="a30"
                        x3="4.33532"
                        y3="1.16895"
                        z3="-1.5177"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-0.98528"
                        y3="-0.73812"
                        z3="1.95516"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-1.03216"
                        y3="1.61338"
                        z3="1.71621"/>
                  <atom elementType="H"
                        id="a33"
                        x3="0.09841"
                        y3="-2.09112"
                        z3="-1.99609"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-2.64595"
                        y3="0.33587"
                        z3="-2.07771"/>
                  <atom elementType="H"
                        id="a35"
                        x3="2.57732"
                        y3="-0.10513"
                        z3="2.1146"/>
                  <atom elementType="H"
                        id="a36"
                        x3="4.2781"
                        y3="0.38982"
                        z3="2.17145"/>
                  <atom elementType="H"
                        id="a37"
                        x3="3.82619"
                        y3="-1.14712"
                        z3="1.3838"/>
                  <atom elementType="H"
                        id="a38"
                        x3="5.2840"
                        y3="2.48252"
                        z3="0.49173"/>
                  <atom elementType="H"
                        id="a39"
                        x3="6.0976"
                        y3="1.00551"
                        z3="1.01434"/>
                  <atom elementType="H"
                        id="a40"
                        x3="6.50255"
                        y3="1.7267"
                        z3="-0.55012"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-1.08439"
                        y3="-3.08516"
                        z3="2.73074"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-3.18923"
                        y3="2.69172"
                        z3="2.2647"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-0.02802"
                        y3="-4.4474"
                        z3="-1.21577"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-4.80314"
                        y3="1.42447"
                        z3="-1.52181"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-0.61593"
                        y3="-4.94934"
                        z3="1.15037"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-5.08289"
                        y3="2.60625"
                        z3="0.65207"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a28" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a22" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a24" order="S"/>
                  <bond atomRefs2="a5 a23" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a30" order="S"/>
                  <bond atomRefs2="a9 a29" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a10 a31" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a14 a36" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a14 a37" order="S"/>
                  <bond atomRefs2="a15 a38" order="S"/>
                  <bond atomRefs2="a15 a39" order="S"/>
                  <bond atomRefs2="a15 a40" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a41" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a42" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a43" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a44" order="S"/>
                  <bond atomRefs2="a20 a45" order="S"/>
                  <bond atomRefs2="a21 a46" order="S"/>
               </bondArray>
               <formula concise="C 19 H 25 N 1 O 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">258.20939999999985</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/C19H25NO/c1-4-20(3)15-16(2)19(21,17-11-7-5-8-12-17)18-13-9-6-10-14-18/h5-14,16,21H,4,15H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,8,14,9,20,21,16,18,17,19,10,12,11,13,5,3,6,7,4,2,1/E:(5,6)(7,8,9,10)(11,12,13,14)(17,18)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3/rA:46ONCCCC3C3CCC3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s2s3;s4;s4;s3;s2;s6;s7;s6;s7;s2;s9;s10;s11;s12;s13;s16s18;s17s19;s3;s5;s5;s8;s8;s8;s1;s9;s9;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s17;s18;s19;s20;s21;/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-27888.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=000203413.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000203413</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="46">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="46">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 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="46">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 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="46">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 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="46">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 2 3 3 3 3 4 4 5 5 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 14 15 15 15 16 16 17 17 18 18 19 19 20 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="47">4 28 5 9 14 4 5 8 22 6 7 23 24 10 12 11 13 25 26 27 15 29 30 16 31 17 32 18 33 19 34 35 36 37 38 39 40 20 41 21 42 20 43 21 44 45 46</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="47">1.4442 0.9823 1.5006 1.5013 1.4929 1.562 1.5495 1.5297 1.1176 1.5302 1.5291 1.1102 1.1124 1.4017 1.4022 1.4023 1.4029 1.0992 1.098 1.0934 1.5298 1.1112 1.114 1.398 1.089 1.3979 1.0902 1.3971 1.0916 1.3968 1.0915 1.1012 1.1016 1.1 1.0988 1.0949 1.0946 1.3982 1.0886 1.398 1.089 1.3984 1.0886 1.3982 1.0888 1.088 1.088</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="82">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="82">4 5 5 9 4 4 4 5 5 8 1 1 1 3 3 6 2 2 2 3 3 23 4 4 10 4 4 11 3 3 3 25 25 26 2 2 2 15 15 29 6 6 16 7 7 17 6 6 18 7 7 19 2 2 2 35 35 36 9 9 9 38 38 39 10 10 20 11 11 21 12 12 20 13 13 21 16 16 18 17 17 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="82">1 2 2 2 3 3 3 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 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="82">28 9 14 14 5 8 22 8 22 22 3 6 7 6 7 7 3 23 24 23 24 24 10 12 12 11 13 13 25 26 27 26 27 27 15 29 30 29 30 30 16 31 31 17 32 32 18 33 33 19 34 34 35 36 37 36 37 37 38 39 40 39 40 40 20 41 41 21 42 42 20 43 43 21 44 44 18 45 45 19 46 46</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="82">111.2058 110.7803 110.5979 111.4225 109.9986 110.6282 107.8009 110.2428 108.8367 109.2763 103.0997 109.0208 110.0235 111.899 113.8029 108.8056 108.5621 112.6454 110.8172 110.6093 108.3555 105.7647 120.6043 120.0251 119.3656 121.2399 119.6836 119.0575 110.1663 110.9223 112.484 107.6959 107.8738 107.5165 110.3834 112.9337 107.571 110.0069 108.9368 106.8487 120.2123 120.3587 119.4275 120.333 120.2879 119.3769 120.3377 119.6332 120.0236 120.6016 119.7445 119.6532 109.3301 108.7752 114.7744 107.1296 108.2069 108.3579 110.784 112.0744 110.9371 107.1791 107.8234 107.8531 120.2323 119.7879 119.9797 120.2907 119.7566 119.9526 120.1272 119.8591 120.0136 120.0549 119.8937 120.0513 119.7217 120.1376 120.1407 119.6619 120.1802 120.1579</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="82">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="117">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="117">28 28 28 9 9 9 14 14 14 5 5 5 14 14 14 5 5 5 9 9 9 5 5 5 8 8 8 22 22 22 4 4 4 8 8 8 22 22 22 4 4 4 5 5 5 22 22 22 1 1 3 3 7 7 1 1 3 3 6 6 4 4 12 12 4 4 10 10 4 4 13 13 4 4 11 11 2 2 2 29 29 29 30 30 30 6 6 31 31 7 7 32 32 6 6 33 33 7 7 34 34 10 10 41 41 11 11 42 42 12 12 43 43 13 13 44 44</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="117">1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="117">4 4 4 5 5 5 5 5 5 9 9 9 9 9 9 14 14 14 14 14 14 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 20 20 20 20 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="117">3 6 7 3 23 24 3 23 24 15 29 30 15 29 30 35 36 37 35 36 37 1 6 7 1 6 7 1 6 7 2 23 24 2 23 24 2 23 24 25 26 27 25 26 27 25 26 27 10 12 10 12 10 12 11 13 11 13 11 13 16 31 16 31 18 33 18 33 17 32 17 32 19 34 19 34 38 39 40 38 39 40 38 39 40 20 41 20 41 21 42 21 42 20 43 20 43 21 44 21 44 18 45 18 45 19 46 19 46 16 45 16 45 17 46 17 46</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="117">-168.8619 72.1078 -47.1373 -146.2876 90.8639 -27.4018 89.6599 -33.1886 -151.4543 166.5651 -69.8255 47.827 -69.8551 53.7543 171.4067 -54.8007 -171.4751 66.9735 -178.484 64.8416 -56.7098 -57.9368 59.0756 -177.0728 64.0975 -178.8901 -55.0385 -176.4736 -59.4613 64.3904 -166.3824 -42.3123 73.1931 71.3548 -164.5751 -49.0697 -48.4847 75.5854 -168.9092 -173.0803 -53.9314 66.5307 -51.1893 67.9595 -171.5784 68.3841 -172.4671 -52.005 -173.6214 7.2025 72.9908 -106.1854 -53.6214 127.2025 -150.7912 30.8118 -35.6779 145.9252 89.8324 -88.5646 -179.7278 0.7209 -0.5463 179.9024 179.8579 0.7137 0.6716 -178.4726 -178.617 1.9352 -0.2102 -179.658 178.6975 -1.5977 0.2654 179.9703 -46.9317 72.7267 -166.651 -172.2195 -52.5611 68.0612 70.9705 -169.3711 -48.7488 0.0853 -179.7814 179.6408 -0.2259 0.0868 -179.8143 179.5396 -0.3615 -0.3353 179.8137 178.8055 -1.0454 -0.1963 179.8548 -179.9014 0.1497 0.2557 -179.8069 -179.8779 0.0595 -0.0145 -179.9732 179.8864 -0.0723 -0.131 179.9316 179.7197 -0.2177 0.0688 -179.9725 -179.9824 -0.0237</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="117">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">256</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">276</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">46</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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= 15576 NPrTT= 78331 LenC2= 14028 LenP2D= 44368.</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= 260 RedAO= T EigKep= 7.87D-04 NBF= 260</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260</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 11 out of a maximum of 256</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="132">0.00199 0.00240 0.00336 0.00355 0.00374 0.00440 0.00484 0.00579 0.00824 0.01010 0.01419 0.01622 0.02003 0.02036 0.02080 0.02088 0.02092 0.02105 0.02107 0.02111 0.02112 0.02115 0.02116 0.02118 0.02120 0.02122 0.02125 0.02183 0.02325 0.03632 0.03979 0.04520 0.04840 0.05234 0.05312 0.05428 0.05440 0.05515 0.05671 0.05891 0.06216 0.06861 0.07188 0.07315 0.08786 0.09041 0.09280 0.12716 0.12892 0.14436 0.15420 0.15484 0.15998 0.15999 0.15999 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16003 0.16026 0.16042 0.16065 0.16092 0.16131 0.16473 0.17043 0.17672 0.17870 0.18239 0.20471 0.20918 0.21445 0.21984 0.22002 0.22019 0.22100 0.22430 0.23414 0.23882 0.26943 0.27919 0.28477 0.29406 0.29470 0.29670 0.30166 0.30528 0.31611 0.32163 0.32238 0.32390 0.32434 0.32553 0.33002 0.33358 0.33533 0.33630 0.33795 0.33813 0.33922 0.34211 0.34343 0.34379 0.34607 0.34660 0.34707 0.34935 0.34957 0.34974 0.34990 0.35042 0.35057 0.35119 0.36990 0.39286 0.41701 0.41774 0.41915 0.42500 0.45029 0.45601 0.45627 0.45831 0.45920 0.46089 0.46341 0.47922 0.50857</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-7.16121421D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00121350 0.00000061</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000036 0.00000001</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="246">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 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</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">0.000060 0.000012 0.004547 0.001214</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.074816e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="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 2 3 3 3 3 4 4 5 5 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 14 15 15 15 16 16 17 17 18 18 19 19 20 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="47">4 28 5 9 14 4 5 8 22 6 7 23 24 10 12 11 13 25 26 27 15 29 30 16 31 17 32 18 33 19 34 35 36 37 38 39 40 20 41 21 42 20 43 21 44 45 46</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="47">1.482 0.9902 1.4889 1.4859 1.4784 1.5696 1.5547 1.5456 1.1092 1.5544 1.552 1.1142 1.1047 1.4189 1.4177 1.4181 1.4189 1.1042 1.1039 1.103 1.5403 1.1228 1.1063 1.412 1.0955 1.4128 1.0946 1.4137 1.0951 1.4114 1.098 1.1038 1.1032 1.1204 1.1047 1.1045 1.1056 1.4143 1.0961 1.4122 1.0959 1.4129 1.0962 1.4135 1.0959 1.0958 1.0956</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="82">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="82">4 5 5 9 4 4 4 5 5 8 1 1 1 3 3 6 2 2 2 3 3 23 4 4 10 4 4 11 3 3 3 25 25 26 2 2 2 15 15 29 6 6 16 7 7 17 6 6 18 7 7 19 2 2 2 35 35 36 9 9 9 38 38 39 10 10 20 11 11 21 12 12 20 13 13 21 16 16 18 17 17 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="82">1 2 2 2 3 3 3 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 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="82">28 9 14 14 5 8 22 8 22 22 3 6 7 6 7 7 3 23 24 23 24 24 10 12 12 11 13 13 25 26 27 26 27 27 15 29 30 29 30 30 16 31 31 17 32 32 18 33 33 19 34 34 35 36 37 36 37 37 38 39 40 39 40 40 20 41 41 21 42 42 20 43 43 21 44 44 18 45 45 19 46 46</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="82">109.423 112.4847 111.8324 112.7032 111.5169 112.6471 106.623 109.1137 107.376 109.3888 103.4974 109.8663 110.4293 111.4026 113.2884 108.2901 111.6069 111.1043 108.7794 110.4306 107.8327 106.903 120.6626 120.8346 118.4996 122.3925 119.7448 117.7602 108.2569 109.8101 112.9935 109.0956 108.7229 107.8999 113.2959 111.551 107.1317 109.0846 108.7305 106.7905 120.8051 119.8523 119.3313 121.161 120.0882 118.749 120.7754 119.0873 120.128 121.3849 120.7041 117.9046 109.8672 110.5915 112.7577 107.4781 107.6423 108.3196 110.1636 112.2472 110.0405 108.3306 108.4989 107.4458 120.2996 119.6789 120.0176 120.3811 119.567 120.0516 120.3107 119.6675 120.0195 120.1688 119.7387 120.0913 119.3041 120.3212 120.3746 119.1361 120.4862 120.3776</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="82">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="116">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="116">28 28 28 9 9 9 14 14 14 5 5 5 14 14 14 5 5 5 9 9 9 5 5 5 8 8 8 22 22 22 4 4 4 8 8 8 22 22 22 4 4 4 5 5 5 22 22 22 1 1 3 3 7 7 1 1 3 3 6 6 4 4 12 12 4 4 10 10 4 4 13 13 4 4 11 11 2 2 2 29 29 29 30 30 30 6 6 31 31 7 7 32 32 6 6 33 33 7 7 34 34 10 10 41 41 11 11 42 42 12 12 43 43 13 13 44</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="116">1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="116">4 4 4 5 5 5 5 5 5 9 9 9 9 9 9 14 14 14 14 14 14 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 20 20 20 20 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="116">3 6 7 3 23 24 3 23 24 15 29 30 15 29 30 35 36 37 35 36 37 1 6 7 1 6 7 1 6 7 2 23 24 2 23 24 2 23 24 25 26 27 25 26 27 25 26 27 10 12 10 12 10 12 11 13 11 13 11 13 16 31 16 31 18 33 18 33 17 32 17 32 19 34 19 34 38 39 40 38 39 40 38 39 40 20 41 20 41 21 42 21 42 20 43 20 43 21 44 21 44 18 45 18 45 19 46 19 46 16 45 16 45 17 46 17</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="116">-175.9543 64.9832 -54.4015 -149.0357 87.232 -30.1818 82.9538 -40.7785 -158.1923 169.0269 -67.4141 49.1209 -63.4226 60.1364 176.6714 -50.4869 -168.9703 69.582 -178.3808 63.1358 -58.3119 -61.0965 56.9018 179.2917 61.9877 -180.0141 -57.6241 -178.0147 -60.0164 62.3735 -166.4386 -42.3265 74.1456 68.4844 -167.4035 -50.9314 -49.9784 74.1337 -169.3942 -173.4757 -54.4641 66.0493 -49.0598 69.9518 -169.5348 68.1358 -172.8526 -52.3392 -168.8716 11.7837 77.0382 -102.3066 -48.1868 132.4685 -142.9888 40.7765 -27.427 156.3382 96.6769 -79.5578 -179.1538 2.0771 0.206 -178.5631 179.8335 0.9402 0.4749 -178.4184 -177.1815 3.3149 -0.8758 179.6207 177.4537 -1.6123 1.0464 -178.0196 -53.233 67.5766 -172.8193 -178.1344 -57.3248 62.2793 65.7566 -173.4338 -53.8297 -0.6709 -179.9565 178.1046 -1.181 0.206 -179.5927 179.7161 -0.0826 -0.6968 179.8475 178.1851 -1.2707 -0.5451 179.8545 178.5462 -1.0542 0.4489 -179.4528 179.732 -0.1696 0.3225 -179.8281 -179.8798 -0.0304 0.2281 -179.8703 179.682 -0.4164 -0.1559 179.9945 179.4431</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="116">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-0.178588"
                                 y3="0.195101"
                                 z3="-1.99893">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="3.337476"
                                 y3="0.693791"
                                 z3="0.294267">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.893377"
                                 y3="0.924153"
                                 z3="-0.032347">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.37746"
                                 y3="0.19112"
                                 z3="-0.568495">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.170267"
                                 y3="0.178594"
                                 z3="-0.495736">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.450165"
                                 y3="-1.256913"
                                 z3="-0.079117">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.689246"
                                 y3="0.895577"
                                 z3="-0.220284">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.92282"
                                 y3="2.375119"
                                 z3="-0.515875">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="4.585582"
                                 y3="0.697099"
                                 z3="-0.540141">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.771826"
                                 y3="-1.544133"
                                 z3="1.254585">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.854795"
                                 y3="1.56143"
                                 z3="1.002664">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.177023"
                                 y3="-2.310782"
                                 z3="-0.96288">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.762636"
                                 y3="0.850702"
                                 z3="-1.122414">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.518898"
                                 y3="-0.103111"
                                 z3="1.543569">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="5.680442"
                                 y3="1.51926"
                                 z3="0.142122">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-0.830398"
                                 y3="-2.869844"
                                 z3="1.694274">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.071952"
                                 y3="2.174574"
                                 z3="1.313543">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-0.238588"
                                 y3="-3.635174"
                                 z3="-0.522276">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.978401"
                                 y3="1.464391"
                                 z3="-0.8121">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-0.566835"
                                 y3="-3.918013"
                                 z3="0.807292">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-4.136435"
                                 y3="2.128012"
                                 z3="0.408439">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.851413"
                                 y3="0.908174"
                                 z3="1.084369">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.038959"
                                 y3="-0.919486"
                                 z3="-0.397626">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.312865"
                                 y3="0.370042"
                                 z3="-1.582223">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.876065"
                                 y3="2.847393"
                                 z3="-0.239421">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.829612"
                                 y3="2.426199"
                                 z3="-1.608724">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.114717"
                                 y3="2.974852"
                                 z3="-0.088272">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.993628"
                                 y3="-0.082485"
                                 z3="-2.471751">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.96049"
                                 y3="-0.325023"
                                 z3="-0.762479">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.335316"
                                 y3="1.168953"
                                 z3="-1.517696">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-0.985279"
                                 y3="-0.738123"
                                 z3="1.955155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-1.032158"
                                 y3="1.613378"
                                 z3="1.716213">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="0.098411"
                                 y3="-2.091125"
                                 z3="-1.996091">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.645949"
                                 y3="0.335868"
                                 z3="-2.077714">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="2.57732"
                                 y3="-0.10513"
                                 z3="2.114597">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="4.278097"
                                 y3="0.389817"
                                 z3="2.171447">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="3.826188"
                                 y3="-1.14712"
                                 z3="1.3838">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="5.284001"
                                 y3="2.482519"
                                 z3="0.491734">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="6.097604"
                                 y3="1.005514"
                                 z3="1.014338">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="6.502546"
                                 y3="1.726696"
                                 z3="-0.55012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-1.084395"
                                 y3="-3.085163"
                                 z3="2.730743">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-3.189233"
                                 y3="2.691716"
                                 z3="2.264696">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-0.028021"
                                 y3="-4.447403"
                                 z3="-1.215771">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-4.803136"
                                 y3="1.424474"
                                 z3="-1.521806">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-0.615929"
                                 y3="-4.949337"
                                 z3="1.150367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-5.082889"
                                 y3="2.606247"
                                 z3="0.652073">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a28" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a30" order="S"/>
                           <bond atomRefs2="a9 a29" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a10 a31" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a14 a37" order="S"/>
                           <bond atomRefs2="a15 a38" order="S"/>
                           <bond atomRefs2="a15 a39" order="S"/>
                           <bond atomRefs2="a15 a40" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a41" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a42" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a43" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a44" order="S"/>
                           <bond atomRefs2="a20 a45" order="S"/>
                           <bond atomRefs2="a21 a46" order="S"/>
                        </bondArray>
                        <formula concise="C 19 H 25 N 1 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">258.20939999999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C19H25NO/c1-4-20(3)15-16(2)19(21,17-11-7-5-8-12-17)18-13-9-6-10-14-18/h5-14,16,21H,4,15H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,8,14,9,20,21,16,18,17,19,10,12,11,13,5,3,6,7,4,2,1/E:(5,6)(7,8,9,10)(11,12,13,14)(17,18)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3/rA:46ONCCCC3C3CCC3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s2s3;s4;s4;s3;s2;s6;s7;s6;s7;s2;s9;s10;s11;s12;s13;s16s18;s17s19;s3;s5;s5;s8;s8;s8;s1;s9;s9;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1081">0.000000 4.227310 0.000000 2.355435 2.476563 0.000000 1.444199 3.846789 1.561992 0.000000 2.788725 1.500636 1.549528 2.548797 0.000000 2.422350 4.276785 2.562097 1.530221 3.016772 0.000000 2.436460 5.057016 2.589610 1.529148 3.935197 2.487662 0.000000 2.857452 3.051845 1.529696 2.542312 2.526114 3.907365 3.016506 0.000000 5.007732 1.501338 3.733870 4.988848 2.470742 5.421204 6.286109 4.028916 0.000000 3.736606 4.776702 3.243691 2.547597 3.832404 1.401685 2.994843 4.622433 6.078321 0.000000 3.699472 5.311714 3.004966 2.555153 4.512046 3.329609 1.402273 3.268516 6.678755 3.298607 0.000000 2.711614 4.791616 3.532202 2.540714 3.453257 1.402242 3.622017 4.833957 5.648758 2.420474 4.655353 0.000000 2.806314 6.264421 3.815766 2.535930 5.017767 3.298186 1.402861 4.034145 7.372852 3.917740 2.417699 4.087276 0.000000 5.129292 1.492891 3.229883 4.441733 2.461083 4.440476 5.588678 4.137941 2.473863 4.535457 5.651535 4.981559 6.890203 0.000000 6.376969 2.488782 4.827068 6.242364 3.811243 6.733530 7.404905 4.878568 1.529755 7.228673 7.584333 7.085206 8.563386 3.044407 0.000000 4.843398 5.659566 4.510769 3.833377 4.805529 2.427146 4.310632 5.955516 6.859193 1.397951 4.600424 2.792833 5.050717 5.156927 8.004027 0.000000 4.823105 6.656757 4.370218 3.838808 5.893919 4.537441 2.429060 4.398317 8.016040 4.372967 1.397878 5.803545 2.789659 6.977110 8.854720 5.533143 0.000000 4.105498 5.674056 4.723223 3.829092 4.510888 2.428432 4.766898 6.121481 6.483944 2.795359 5.651748 1.397117 5.182091 5.555347 7.876835 2.418484 6.719476 0.000000 4.178306 7.439081 4.963274 3.827184 6.289633 4.515663 2.431877 4.993910 8.602587 4.858449 2.795083 5.359584 1.396780 8.013472 9.706019 5.914172 2.417513 6.330542 0.000000 4.994329 6.064287 5.126771 4.337468 5.096253 2.807274 5.048402 6.601012 7.047144 2.424335 5.632167 2.422530 5.593384 5.638155 8.308722 1.398163 6.606930 1.398390 6.575065 0.000000 5.019574 7.611135 5.190624 4.340028 6.662751 5.028321 2.811214 5.148930 8.889370 5.051852 2.424871 6.104126 2.421230 8.054226 9.839338 6.128770 1.398036 7.019527 1.398243 7.032464 0.000000 3.328079 2.617390 1.117618 2.180884 2.183665 2.781260 2.856086 2.172051 4.077696 2.945792 2.785136 3.951024 4.234920 2.889470 4.957900 4.180179 4.129053 4.940792 5.218532 5.037884 5.179142 0.000000 2.953641 2.183466 2.201089 2.664906 1.110246 2.532004 4.150351 3.480542 3.019759 3.319713 4.824632 2.676900 5.168578 2.573893 4.415791 4.051315 6.214718 3.546508 6.485621 4.151283 6.933432 2.635700 0.000000 2.532111 2.162373 2.173500 2.880539 1.112403 3.541277 4.260042 2.662641 2.521536 4.607262 5.046824 3.710788 5.118903 3.383632 3.954067 5.577849 6.374798 4.865712 6.432007 5.691210 6.974716 3.088064 1.772337 0.000000 3.788420 2.656793 2.169656 3.498921 2.697173 4.720421 4.064652 1.099157 3.472129 5.341243 4.137124 5.598690 5.126792 3.818825 4.047567 6.614448 5.229460 6.824620 6.042800 7.268706 6.089942 2.561816 3.773717 2.851522 0.000000 2.479219 3.593326 2.178342 2.744937 2.843910 4.188417 3.258100 1.098005 4.270710 5.150406 3.843594 4.885634 3.952586 4.854546 5.236273 6.458599 4.881102 6.249933 4.967562 6.930817 5.368378 3.091541 3.758043 2.535453 1.774108 0.000000 3.385802 3.966831 2.194266 2.867406 3.494334 4.269310 2.755920 1.093414 5.037954 4.796921 2.658361 5.365443 3.722986 4.870853 5.757528 6.183137 3.572169 6.633674 4.422560 6.984135 4.363044 2.487763 4.354799 3.721395 1.772410 1.767447 0.000000 0.982295 5.197299 3.244195 2.019135 3.739389 2.720171 2.551390 3.679408 5.955372 4.008889 3.938988 2.812267 2.412662 6.040373 7.344463 5.015155 4.872596 4.122152 3.749151 5.064144 4.801982 4.126932 3.768176 3.453829 4.669328 3.219086 4.031961 0.000000 5.311258 2.188348 4.316821 5.366353 2.847828 5.532684 6.782539 4.863575 1.111181 6.197921 7.288521 5.511573 7.820394 2.728606 2.176698 6.785730 8.664755 6.168080 9.116372 6.776805 9.494339 4.670775 3.003639 2.857449 4.455501 5.034829 5.901292 6.199351 0.000000 4.642769 2.122422 3.756745 4.905853 2.590878 5.554742 6.168741 3.755477 1.113954 6.413211 6.695052 5.725171 7.116070 3.414093 2.164965 7.301591 7.993423 6.707540 8.348835 7.437330 8.740730 4.356183 3.299908 2.175484 3.240226 3.725441 4.808116 5.556434 1.786941 0.000000 4.142034 4.847178 3.200418 2.757126 4.099354 2.166507 2.810174 4.408980 6.270634 1.089042 2.636521 3.411959 3.892916 4.567303 7.267373 2.153203 3.640010 3.884342 4.633308 3.406521 4.531760 2.615722 3.835947 4.961736 5.085212 5.099804 4.378558 4.475201 6.550447 6.633729 0.000000 4.067232 4.686286 2.690758 2.769718 4.148114 3.435185 2.167262 3.063398 6.122884 3.201679 1.090221 4.827818 3.410870 4.867058 6.895333 4.487813 2.153565 5.760893 3.885217 5.624851 3.407588 2.108170 4.507269 4.859500 3.715516 3.896418 2.534778 4.518460 6.768541 6.282154 2.364074 0.000000 2.302947 4.846962 3.685127 2.733702 3.419836 2.161396 3.907633 4.776822 5.479844 3.409312 5.113580 1.091622 4.195622 5.308590 6.983259 3.884312 6.261076 2.160969 5.537502 3.411602 6.443353 4.364864 2.773726 3.336531 5.534881 4.592486 5.413332 2.335259 5.317963 5.367340 4.314782 5.364954 0.000000 2.472629 6.446377 4.129944 2.728504 5.071817 3.369393 2.163007 4.397044 7.402004 4.260394 3.408322 3.787243 1.091452 7.163221 8.698096 5.272638 3.881101 4.897341 2.156565 5.544500 3.407974 4.749510 5.132930 4.983625 5.489598 4.082764 4.306204 1.749414 7.747550 7.053064 4.491694 4.316276 3.664488 0.000000 4.960471 2.128312 2.916240 4.002183 2.657072 3.912116 4.965548 3.975976 3.424080 3.745281 4.863894 4.682112 6.317198 1.101202 4.019784 4.408271 6.144348 5.229115 7.348907 5.112028 7.278214 2.250980 2.695231 3.736603 3.840645 4.829620 4.517005 5.812639 3.742381 4.231712 3.621907 4.017501 5.194894 6.712115 0.000000 6.106718 2.121550 4.074132 5.405643 3.406087 5.489373 6.448671 4.735083 2.746212 5.484753 6.352251 6.079912 7.786774 1.101631 2.713001 6.078635 7.612134 6.622472 8.844548 6.625080 8.771195 3.632161 3.650774 4.237047 4.197823 5.507140 5.396524 7.040841 3.095897 3.770955 5.387222 5.468377 6.402595 8.124081 1.772243 0.000000 5.411345 2.194282 3.859666 4.824210 2.834122 4.520993 6.096368 4.944136 2.771168 4.616931 6.305163 4.784006 7.327005 1.099958 3.477011 4.974733 7.656561 5.132830 8.517839 5.225788 8.664940 3.628110 2.533670 3.659128 4.732226 5.541054 5.738699 6.263334 2.563006 3.747277 4.862503 5.597711 5.119681 7.487983 1.783109 1.785157 0.000000 6.424606 2.650943 4.688363 6.198930 3.997312 6.869489 7.186900 4.477355 2.177218 7.312244 7.216084 7.410426 8.367596 3.302640 1.098755 8.214607 8.401914 8.303817 9.408967 8.677481 9.427472 4.741056 4.784861 4.194223 3.504533 4.925107 5.224968 7.400683 3.091925 2.581331 7.198473 6.492197 7.348322 8.607803 4.081144 2.865777 4.011892 0.000000 7.009075 2.869491 5.309063 6.715285 4.288134 7.013380 7.884885 5.567384 2.190373 7.331268 7.971815 7.367371 9.115565 2.856372 1.094861 7.967303 9.248621 8.002781 10.250479 8.288470 10.313228 5.247561 4.708701 4.633595 4.773450 6.053969 6.394449 7.976348 2.494080 3.089266 7.354770 7.189968 7.392034 9.298329 3.851818 2.242452 3.151137 1.765392 0.000000 7.005882 3.434756 5.689898 7.049313 4.600893 7.580498 8.240449 5.617381 2.175987 8.177516 8.501976 7.815897 9.324081 4.078466 1.094570 8.940780 9.764469 8.613554 10.487501 9.147757 10.689612 5.939431 5.191256 4.523182 4.770411 5.813100 6.524995 7.947228 2.575380 2.438066 8.271593 7.868982 7.594704 9.378854 5.085637 3.760631 4.377414 1.772450 1.769636 0.000000 5.826699 6.306334 5.255555 4.703058 5.626287 3.411753 4.992063 6.662141 7.559949 2.156737 5.017031 3.881474 5.757981 5.611802 8.582814 1.088644 5.798592 3.405882 6.451779 2.158975 6.471881 4.733354 4.922620 6.487025 7.265082 7.271142 6.790324 6.007517 7.507437 8.094443 2.473855 4.807108 4.972937 6.104356 4.761133 6.414407 5.448311 8.750355 8.441611 9.564503 0.000000 5.785808 7.104381 5.006834 4.710204 6.531463 5.346740 3.413386 4.974011 8.502550 4.980622 2.156617 6.672004 3.878638 7.302746 9.195168 6.067984 1.088982 7.516851 3.405259 7.258754 2.158852 4.571763 6.889320 7.103664 5.652617 5.587933 4.066044 5.911920 9.202309 8.558279 4.088646 2.473180 7.199894 4.970081 6.410773 7.814631 8.045419 8.659264 9.521135 10.138295 6.166026 0.000000 4.710504 6.327611 5.577014 4.696485 5.172115 3.413124 5.683142 6.923927 6.943177 3.883926 6.660678 2.156688 5.962948 6.250397 8.368482 3.406004 7.714501 1.088572 7.121640 2.159481 7.921692 5.894595 4.169888 5.368595 7.602161 6.938037 7.508761 4.643532 6.487275 7.118520 4.972914 6.807194 2.485343 5.520523 6.060898 7.308529 5.701277 8.897020 8.498881 9.011709 4.306576 8.548329 0.000000 4.808893 8.372669 5.909236 4.692182 7.157750 5.312207 3.416139 5.890857 9.467881 5.724721 3.883867 5.972056 2.156935 8.999238 10.615227 6.675851 3.405709 6.887249 1.088790 7.205075 2.159931 6.247611 7.319303 7.193952 6.948448 5.721788 5.352006 4.205434 9.948151 9.142025 5.598403 4.974005 6.050582 2.479426 8.368647 9.857963 9.461547 10.340413 11.199718 11.351386 7.228418 4.306760 7.574584 0.000000 6.047692 6.943141 6.178568 5.425463 6.063680 3.895267 6.098665 7.667579 7.861029 3.410364 6.629230 3.408874 6.588956 6.382579 9.083149 2.160121 7.537160 2.160358 7.502893 1.087998 7.939351 6.038864 5.067979 6.658879 8.302442 8.006291 8.053623 6.078540 7.492644 8.310647 4.303304 6.600201 4.310436 6.517276 5.881575 7.314415 5.851816 9.511859 8.974981 9.906248 2.488412 8.139368 2.489213 8.080760 0.000000 6.074011 8.642225 6.246089 5.428046 7.734290 6.076247 3.899258 6.122586 9.927011 6.014477 3.411033 7.131113 3.407978 9.062347 10.830092 7.011236 2.160498 7.987596 2.160447 7.936297 1.088045 6.187590 8.015821 8.043001 7.019968 6.332558 5.262992 5.805998 10.557593 9.771197 5.447315 4.304254 7.478231 4.306395 8.256473 9.739051 9.695094 10.368868 11.300310 11.680804 7.259543 2.488733 8.876627 2.490100 8.791409 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3961391 0.2203702 0.1699413</array>
                  </module>
               </module>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="260">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</array>
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                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-1.0819 -1.1384 0.3991</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.6204</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-120.6929 -126.0472 -118.2671</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-5.3924 1.3084 3.2451</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">0.9762 -4.3781 3.4019 -5.3924 1.3084 3.2451</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-68.9804 -62.0000 -11.7096 -26.6460 19.3755 -18.4241 -33.9071 -12.9261 5.5807 -7.1716</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-5413.0864 -2678.8586 -903.1278 -131.4819 7.1237 20.9979 92.6036 -8.2035 92.6295 -1431.9126 -1049.2398 -589.4993 31.3123 -64.2304 5.3552</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-0.20965"
                                 y3="0.28211"
                                 z3="-2.102712">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="3.363109"
                                 y3="0.713183"
                                 z3="0.277719">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.884134"
                                 y3="0.965821"
                                 z3="-0.082264">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.39144"
                                 y3="0.235253"
                                 z3="-0.632608">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.187746"
                                 y3="0.226352"
                                 z3="-0.495756">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.449344"
                                 y3="-1.242646"
                                 z3="-0.154343">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.71896"
                                 y3="0.930343"
                                 z3="-0.228477">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.970688"
                                 y3="2.439185"
                                 z3="-0.541304">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="4.627004"
                                 y3="0.634731"
                                 z3="-0.499649">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.850157"
                                 y3="-1.559672"
                                 z3="1.169325">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.841235"
                                 y3="1.706893"
                                 z3="0.951807">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.09031"
                                 y3="-2.302662"
                                 z3="-1.024645">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.884736"
                                 y3="0.731655"
                                 z3="-1.012596">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.463382"
                                 y3="0.055191"
                                 z3="1.59783">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 y3="1.373569"
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                           <atom elementType="C"
                                 id="a16"
                                 x3="-0.88681"
                                 y3="-2.899872"
                                 z3="1.612381">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.07755"
                                 y3="2.279604"
                                 z3="1.325259">
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                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-0.140091"
                                 y3="-3.64609"
                                 z3="-0.587266">
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                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.122398"
                                 y3="1.30363"
                                 z3="-0.647606">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-0.53622"
                                 y3="-3.951597"
                                 z3="0.734137">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-4.225487"
                                 y3="2.084553"
                                 z3="0.526121">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.818715"
                                 y3="0.928153"
                                 z3="1.024354">
                              <property dictRef="g:atomicType">
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                           <atom elementType="H"
                                 id="a23"
                                 x3="2.06224"
                                 y3="-0.87515"
                                 z3="-0.384026">
                              <property dictRef="g:atomicType">
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                           <atom elementType="H"
                                 id="a24"
                                 x3="2.362141"
                                 y3="0.422542"
                                 z3="-1.568792">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.944096"
                                 y3="2.846308"
                                 z3="-0.215787">
                              <property dictRef="g:atomicType">
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                           <atom elementType="H"
                                 id="a26"
                                 x3="0.906862"
                                 y3="2.492449"
                                 z3="-1.642046">
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                           <atom elementType="H"
                                 id="a27"
                                 x3="0.166453"
                                 y3="3.068362"
                                 z3="-0.12425">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.007201"
                                 y3="-0.102884"
                                 z3="-2.545547">
                              <property dictRef="g:atomicType">
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                           <atom elementType="H"
                                 id="a29"
                                 x3="4.92623"
                                 y3="-0.429829"
                                 z3="-0.694042">
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                           <atom elementType="H"
                                 id="a30"
                                 x3="4.432376"
                                 y3="1.097131"
                                 z3="-1.485658">
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                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.154853"
                                 y3="-0.759882"
                                 z3="1.853143">
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                           <atom elementType="H"
                                 id="a32"
                                 x3="-0.967526"
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                                 z3="1.588382">
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                           </atom>
                           <atom elementType="H"
                                 id="a33"
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                                 y3="-2.067266"
                                 z3="-2.04004">
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                           <atom elementType="H"
                                 id="a34"
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                                 z3="-1.91838">
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                           <atom elementType="H"
                                 id="a35"
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                                 z3="2.1217">
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                                 id="a36"
                                 x3="4.212816"
                                 y3="0.562821"
                                 z3="2.228446">
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                           </atom>
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                                 id="a37"
                                 x3="3.741763"
                                 y3="-1.027454"
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                                 id="a38"
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                                 y3="2.415267"
                                 z3="0.400007">
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                                 id="a39"
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                                 id="a40"
                                 x3="6.673652"
                                 y3="1.391868"
                                 z3="-0.508467">
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                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-1.200036"
                                 y3="-3.12384"
                                 z3="2.63859">
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                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-3.140909"
                                 y3="2.880734"
                                 z3="2.239438">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="0.139123"
                                 y3="-4.451706"
                                 z3="-1.276227">
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                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-5.005296"
                                 y3="1.134582"
                                 z3="-1.27439">
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                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-0.573141"
                                 y3="-4.992413"
                                 z3="1.074905">
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                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-5.184431"
                                 y3="2.5302"
                                 z3="0.812608">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a28" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a29" order="S"/>
                           <bond atomRefs2="a9 a30" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a10 a31" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a14 a37" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a15 a40" order="S"/>
                           <bond atomRefs2="a15 a38" order="S"/>
                           <bond atomRefs2="a15 a39" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a41" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a42" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a43" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a44" order="S"/>
                           <bond atomRefs2="a20 a45" order="S"/>
                           <bond atomRefs2="a21 a46" order="S"/>
                        </bondArray>
                        <formula concise="C 19 H 25 N 1 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">258.20939999999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C19H25NO/c1-4-20(3)15-16(2)19(21,17-11-7-5-8-12-17)18-13-9-6-10-14-18/h5-14,16,21H,4,15H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,8,14,9,20,21,16,18,17,19,10,12,11,13,5,3,6,7,4,2,1/E:(5,6)(7,8,9,10)(11,12,13,14)(17,18)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3/rA:46ONCCCC3C3CCC3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s2s3;s4;s4;s3;s2;s6;s7;s6;s7;s2;s9;s10;s11;s12;s13;s16s18;s17s19;s3;s5;s5;s8;s8;s8;s1;s9;s9;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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0.000000 4.753255 2.097678 3.817955 4.973905 2.603177 5.574779 6.280706 3.830953 1.106304 6.481720 6.758051 5.676779 7.341491 3.395952 2.165838 7.339457 8.105461 6.649264 8.598206 7.423213 8.943202 4.403097 3.274299 2.178958 3.296018 3.794815 4.892574 5.670309 1.789456 0.000000 4.198565 5.006382 3.298685 2.784251 4.202731 2.181927 2.740113 4.526072 6.396128 1.095496 2.714499 3.434398 3.664647 4.696554 7.467757 2.170108 3.635093 3.913506 4.395242 3.438302 4.390967 2.726045 3.920192 5.047476 5.185418 5.200449 4.506815 4.449935 6.601262 6.768547 0.000000 4.092547 4.672430 2.655896 2.822572 4.126858 3.612606 2.183066 2.933586 6.099762 3.466202 1.094647 5.008451 3.428909 4.791627 6.933924 4.779717 2.163755 5.995486 3.909479 5.908707 3.432917 2.100736 4.544864 4.814146 3.559221 3.784863 2.373469 4.584672 6.728818 6.262599 2.658841 0.000000 2.393888 4.777243 3.666100 2.772764 3.378995 2.172264 4.015810 4.804178 5.373147 3.429031 5.248820 1.095099 4.322998 5.300316 6.898283 3.913523 6.423670 2.179899 5.690414 3.443535 6.619137 4.323374 2.732009 3.301690 5.509642 4.624578 5.481895 2.384057 5.138253 5.277332 4.339040 5.496438 0.000000 2.654497 6.619310 4.249851 2.779222 5.238190 3.274215 2.193189 4.682710 7.630570 4.041820 3.435741 3.775842 1.098026 7.228712 8.990634 5.039813 3.907828 4.821806 2.156029 5.376938 3.428250 4.775154 5.242205 5.235334 5.777641 4.458097 4.590480 1.960533 7.892866 7.363692 4.226759 4.355777 3.789430 0.000000 5.018091 2.124467 2.858483 3.990525 2.637599 3.960601 4.892165 3.848399 3.419385 3.859342 4.763632 4.735421 6.255431 1.103840 4.040984 4.558491 6.029563 5.331530 7.269982 5.258072 7.181196 2.160987 2.728794 3.705571 3.636312 4.725804 4.379395 5.838398 3.760759 4.211312 3.761666 3.920996 5.209493 6.700823 0.000000 6.196446 2.133060 4.072089 5.430663 3.411069 5.538333 6.430980 4.658718 2.760294 5.591101 6.292078 6.108231 7.804364 1.103184 2.723294 6.194834 7.544040 6.677646 8.848518 6.720585 8.741770 3.619838 3.676649 4.226546 4.041742 5.443666 5.309046 7.105121 3.167846 3.758758 5.540963 5.383143 6.393473 8.204562 1.779593 0.000000 5.519994 2.173135 3.835916 4.829287 2.839031 4.519212 6.059551 4.894432 2.763212 4.636127 6.242767 4.774785 7.309675 1.120402 3.440058 4.993769 7.581460 5.135844 8.484578 5.241485 8.611289 3.551998 2.545309 3.682599 4.610754 5.517275 5.680680 6.321075 2.583196 3.746925 4.915059 5.534421 5.098621 7.524518 1.795386 1.802585 0.000000 6.600905 2.745461 4.875178 6.378927 4.081230 7.017609 7.410326 4.639675 2.183142 7.542682 7.409653 7.462884 8.681333 3.347983 1.104739 8.407644 8.642103 8.347535 9.756521 8.789280 9.745725 4.964396 4.832689 4.216649 3.647992 5.039830 5.412540 7.585575 3.104313 2.542186 7.527565 6.611158 7.334947 8.981746 4.168234 2.909868 4.031417 0.000000 7.124114 2.885479 5.371120 6.772519 4.298750 7.021172 7.953274 5.626591 2.209234 7.388139 8.005991 7.300682 9.253437 2.827331 1.104512 7.981221 9.306057 7.913256 10.401222 8.238022 10.431948 5.303172 4.669438 4.637986 4.800149 6.109935 6.460455 8.070973 2.531411 3.102293 7.496926 7.173854 7.290876 9.501608 3.844392 2.236290 3.081440 1.791061 0.000000 7.152135 3.469640 5.820797 7.160216 4.634862 7.602838 8.409955 5.798427 2.182224 8.254349 8.644938 7.724453 9.594416 4.065591 1.105614 8.948610 9.961756 8.474333 10.797307 9.059742 10.970024 6.069997 5.140037 4.544558 4.956789 5.979310 6.730668 8.085758 2.531106 2.462740 8.455337 7.938626 7.458671 9.714387 5.100894 3.772761 4.309717 1.793853 1.781726 0.000000 5.921259 6.412390 5.335929 4.757949 5.703067 3.450058 4.992570 6.765428 7.611163 2.174346 5.156778 3.914731 5.570836 5.739067 8.679512 1.096073 5.869166 3.435458 6.240335 2.180086 6.383043 4.806221 4.983499 6.554997 7.326370 7.369231 6.916932 6.003219 7.476314 8.157824 2.491439 5.117269 5.009557 5.827992 4.940071 6.561909 5.482883 8.987140 8.486584 9.606797 0.000000 5.848025 7.130839 5.025750 4.775646 6.551457 5.475123 3.452038 4.983243 8.537423 5.109784 2.173717 6.843098 3.906390 7.211935 9.301102 6.236150 1.095944 7.719753 3.433016 7.465325 2.178456 4.579042 6.932675 7.129437 5.646821 5.621488 4.069505 6.029159 9.200210 8.626252 4.165060 2.480067 7.366462 5.003748 6.277598 7.710390 7.947276 8.860265 9.541557 10.300161 6.323071 0.000000 4.818063 6.283702 5.597338 4.760602 5.166257 3.450070 5.789361 6.979684 6.827591 3.914493 6.842097 2.175850 6.006701 6.294682 8.251171 3.435809 7.900965 1.096196 7.188853 2.178935 8.063557 5.890450 4.157662 5.365230 7.592330 6.996037 7.607839 4.673060 6.279397 7.018937 5.009680 7.036320 2.506051 5.494247 6.160337 7.350046 5.704125 8.879883 8.364443 8.799823 4.345384 8.768305 0.000000 4.940753 8.521550 6.011242 4.744296 7.291845 5.259506 3.454801 6.160502 9.676325 5.522311 3.910853 6.002841 2.174318 9.007398 10.904970 6.447649 3.432995 6.855448 1.095876 7.062296 2.179996 6.264658 7.401475 7.407617 7.234963 6.077218 5.639974 4.374005 10.070719 9.440111 5.310025 5.005333 6.197536 2.469063 8.294939 9.877770 9.434387 10.728248 11.381308 11.706864 6.922829 4.344188 7.594185 0.000000 6.168466 6.977348 6.242055 5.502465 6.109417 3.948054 6.171770 7.760425 7.822115 3.445195 6.819378 3.446157 6.516602 6.484233 9.053914 2.183117 7.695257 2.182414 7.429969 1.095804 7.982747 6.082181 5.101526 6.702742 8.333542 8.099098 8.182974 6.099474 7.361347 8.288199 4.342622 6.901952 4.350820 6.340948 6.049175 7.422713 5.877038 9.611461 8.909167 9.786834 2.515884 8.362776 2.515453 7.918538 0.000000 6.188816 8.754890 6.330526 5.507104 7.833806 6.131102 3.956373 6.302924 10.078645 5.969943 3.445891 7.258245 3.443069 9.029225 11.064766 6.971001 2.182786 8.096392 2.182799 7.976572 1.095559 6.216844 8.095837 8.189263 7.209259 6.567389 5.458872 5.971565 10.642238 9.990931 5.305172 4.336824 7.665443 4.329635 8.154574 9.704815 9.635232 10.706810 11.428199 11.985623 7.153865 2.516883 9.024991 2.517022 8.827373 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3939943 0.2141461 0.1660911</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= 248 248 250 251 252 MxSgAt= 46 MxSgA2= 46.</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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= 15576 NPrTT= 78331 LenC2= 13980 LenP2D= 44122.</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= 260 RedAO= T EigKep= 7.95D-04 NBF= 260</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260</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= 248 249 250 250 250 MxSgAt= 46 MxSgA2= 46.</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">-867.366410396887</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-867.519393901968</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.152983505081</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-867.761304132612</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.241910230643</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-867.765854820440</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004550687828</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-867.774554671274</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.008699850834</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-867.775531893693</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000977222419</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-867.775569900746</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000038007053</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-867.775573838041</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003937295</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-867.775614616814</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000040778773</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-867.775614954115</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000337302</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-867.775615001438</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000047322</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-867.775615285536</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000284098</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-867.775615289895</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004359</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-867.775615290303</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">-867.775615290391</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000088</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-867.775615290395</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000004</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">-867.775615290</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.639215796134e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.415988938192e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.985160196061e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=584753637.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      224562 IEndB=      224562 NGot=   939524096 MDV=   363660120</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   363660120 LenY=   363592079</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  33930 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-4.25667849e-01 -4.47867342e-01 1.57000531e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="46">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="46">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 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009704697 0.004003393 -0.019801875</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003999944 -0.016214816 -0.011708897</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003482828 -0.003624984 0.002517725</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000327271 0.000517252 0.004182206</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000548439 0.006364436 0.002828494</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001167309 0.005863362 -0.000383557</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008110938 -0.000904070 0.000003414</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004871116 0.006582890 -0.001013774</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006735170 0.011249198 0.001857455</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001054589 0.002890235 0.006007029</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002410260 0.000430645 0.005534547</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001554967 -0.000063358 -0.008880455</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002091198 -0.002237476 -0.002793858</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001990840 0.017151358 0.001256303</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002333691 0.001420996 0.000507598</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001617212 -0.000331909 0.009601245</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000073460 0.003856004 0.008876534</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000948719 -0.007476191 -0.004880898</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007393528 -0.001328539 -0.007558156</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000390883 -0.010691407 0.002617353</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008924419 0.004541554 0.002449123</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001945944 -0.001609215 -0.005748279</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001690169 -0.001370577 0.002211768</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000998250 0.001874027 0.005988683</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003482188 -0.000542206 0.002568515</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001023937 -0.001760418 -0.003947031</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004857275 0.003603073 0.002877289</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003153591 -0.002480118 -0.002174403</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000314952 -0.005130566 -0.000256135</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000291887 -0.001817968 0.004853668</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001572393 0.002661294 0.002276394</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002367477 0.001048831 0.001824398</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000885007 0.001021591 -0.001151748</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004287380 -0.001017180 -0.003675639</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002014342 -0.000563661 0.000605278</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000997059 -0.000369148 0.001839943</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002295685 -0.009645977 -0.004661530</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003431751 0.003052538 -0.000487436</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003377299 -0.003586219 0.004655983</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006154198 0.000214582 -0.004269233</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001209557 -0.001090682 0.004835585</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000523469 0.002393749 0.004076716</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001125887 -0.003909964 -0.003182389</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003755392 -0.000155782 -0.003051361</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000306318 -0.005167329 0.001784261</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004515566 0.002348755 0.000989149</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.019801875</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.004798450</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">-867.784373039536</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-867.784399555672</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000026516136</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-867.784399394237</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000161435</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-867.784399690009</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000295772</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-867.784399705179</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000015170</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-867.784399708535</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003356</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-867.784399708666</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000131</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-867.784399708718</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000051</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-867.784399708652</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000066</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">-867.784399709</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.631425863475e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.381246239735e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.968226733321e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=584753637.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      224562 IEndB=      224562 NGot=   939524096 MDV=   363660120</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   363660120 LenY=   363592079</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  33930 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="260">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="260">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="260">-18.760442 -13.976111 -9.969495 -9.918736 -9.914480 -9.910882 -9.910233 -9.909152 -9.908577 -9.908573 -9.906977 -9.906347 -9.906119 -9.905525 -9.903436 -9.902396 -9.899975 -9.899113 -9.897941 -9.875269 -9.858425 -0.932132 -0.822887 -0.783528 -0.773774 -0.725071 -0.686708 -0.677850 -0.674768 -0.671705 -0.660853 -0.617021 -0.603345 -0.575371 -0.551162 -0.545825 -0.539062 -0.529429 -0.505668 -0.493209 -0.480050 -0.467403 -0.433251 -0.420427 -0.415010 -0.414007 -0.405578 -0.397655 -0.394528 -0.385517 -0.381421 -0.377600 -0.371625 -0.368635 -0.360348 -0.347851 -0.334477 -0.328597 -0.325791 -0.322900 -0.313604 -0.310041 -0.308487 -0.307268 -0.305616 -0.301556 -0.292156 -0.287058 -0.278673 -0.275671 -0.269140 -0.232222 -0.228369 -0.225944 -0.220978 -0.214543 -0.149277 -0.046420 -0.043220 -0.038081 -0.031827 0.034541 0.080125 0.084528 0.090062 0.091755 0.096502 0.099532 0.110736 0.116227 0.119843 0.125820 0.128156 0.130669 0.134923 0.136037 0.137667 0.146315 0.147394 0.156066 0.159461 0.160670 0.162883 0.170489 0.175148 0.179324 0.184579 0.190195 0.193464 0.201986 0.203811 0.210703 0.213603 0.218014 0.219193 0.225643 0.230568 0.233670 0.239296 0.247858 0.250181 0.256991 0.263988 0.270350 0.274594 0.276521 0.280280 0.287937 0.293144 0.302501 0.308353 0.311511 0.322099 0.331490 0.336994 0.339198 0.348023 0.348772 0.351877 0.355348 0.364344 0.367999 0.369420 0.371370 0.373895 0.381288 0.390970 0.394611 0.399781 0.404658 0.406442 0.414737 0.418101 0.427917 0.434798 0.437769 0.442060 0.451044 0.460843 0.465825 0.470543 0.477366 0.490446 0.494534 0.501175 0.514363 0.527720 0.530328 0.536210 0.553866 0.570683 0.575287 0.589993 0.595272 0.611523 0.619500 0.627068 0.630946 0.640514 0.649153 0.659292 0.667937 0.686711 0.701461 0.722757 0.727520 0.746396 0.758343 0.775815 0.831402 0.846753 0.851468 0.883547 0.886506 0.889246 0.913581 0.917081 0.925038 0.936997 0.952237 0.962489 0.974495 0.989780 1.001574 1.004080 1.016347 1.029258 1.035134 1.053695 1.066812 1.073430 1.073737 1.083905 1.111815 1.124704 1.132265 1.140186 1.146584 1.169163 1.179151 1.181066 1.194751 1.202926 1.217421 1.249921 1.267540 1.293199 1.307595 1.323332 1.344254 1.348585 1.359911 1.383943 1.448720 1.503459 1.520220 1.527828 1.584000 1.820976 22.306473 22.388513 22.526289 22.547431 22.555621 22.561117 22.580591 22.595424 22.597887 22.646991 22.651945 22.677922 22.682820 22.693789 22.699242 22.707568 22.740944 22.778131 22.796411 31.558058 41.583167</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="260">29.117020 22.049788 15.959489 15.953953 15.954030 15.954424 15.955649 15.955285 15.959249 15.956186 15.954081 15.955651 15.955652 15.956275 15.954128 15.954502 15.957191 15.957374 15.957399 15.957015 15.956062 2.473516 1.722735 1.523054 1.494127 1.529271 1.504852 1.596123 1.613794 1.628656 1.452510 1.464983 1.527883 1.428290 1.437819 1.475380 1.497805 1.507133 1.471661 1.381400 1.163235 0.998803 1.349222 1.214948 1.253226 1.148647 1.249136 1.342164 1.350759 1.222681 1.142494 1.106913 1.193214 1.275107 1.253154 1.058928 1.102019 1.103233 1.138154 1.338071 1.205719 1.213481 1.183872 1.449789 1.394756 1.326992 1.587197 1.185675 1.297812 1.355561 1.544487 1.545078 1.183176 1.241114 1.846462 1.268500 1.676122 1.417913 1.386989 1.392865 1.474499 1.498318 1.281088 1.572551 1.504283 1.286378 1.262565 1.287127 1.284815 1.299742 1.328493 1.276968 1.171963 1.144466 1.116514 1.159976 1.217872 1.250619 1.270610 1.025365 1.193559 1.374930 1.375436 1.413711 1.331416 1.244511 1.237540 1.280095 1.256954 1.298195 1.366509 1.213129 1.434610 1.237048 1.151705 1.235663 1.308522 1.352039 1.469346 1.300034 1.401365 1.342474 1.366034 1.272653 1.205635 1.381365 1.399158 1.424943 1.376651 1.627717 1.700643 1.586078 1.479706 1.586595 1.694542 1.651208 1.465159 1.801366 1.751077 1.706224 1.685435 1.714413 1.591082 1.815338 1.566329 1.781765 1.930362 2.024323 1.844012 1.848883 1.975515 1.916774 2.027906 2.017224 2.356598 1.874964 2.112305 2.007397 1.924597 2.260887 2.173007 1.915536 2.133364 2.192902 2.100628 1.944919 1.871615 1.909825 2.026220 1.817339 1.766502 1.880768 2.100612 1.967455 2.591110 2.810222 2.879279 2.120589 2.338411 2.390497 1.947183 2.031941 2.087029 2.437119 2.861922 2.412049 2.383361 2.273236 2.412910 2.458745 2.729336 2.870255 2.872876 2.815702 2.916743 2.902571 2.908126 2.974091 2.948186 2.846104 2.906300 2.931259 2.964804 3.037957 2.936353 2.760163 2.933731 2.992475 2.624290 2.904185 2.812832 2.674779 2.689874 2.653051 2.637921 2.655425 2.727395 2.645007 2.617751 2.674899 2.676344 2.651293 2.655747 2.710642 2.711523 2.830682 3.065331 2.858751 2.858539 2.882727 2.918988 2.800882 2.862399 3.053188 3.353831 2.930663 3.171164 3.513465 5.173367 57.409150 57.405458 57.404293 57.408245 57.406668 57.406456 57.405533 57.406882 57.398403 57.383624 57.397879 57.393939 57.398264 57.396889 57.400313 57.396635 57.389032 57.382038 57.388231 80.071536 105.843829</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">8.631425863475D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT5314S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Mon Nov  6 14:30:04 2017</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="46">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="46">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 H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="46">-0.455814 -0.093432 -0.046419 -0.005190 -0.428251 0.396012 0.503427 -0.785563 -0.311200 -0.385244 -0.420111 -0.426238 -0.388813 -0.649754 -0.716250 -0.254179 -0.276778 -0.237417 -0.258872 -0.245481 -0.244832 0.194795 0.234306 0.231313 0.244679 0.240306 0.233563 0.329307 0.178800 0.212287 0.241848 0.247808 0.268368 0.174653 0.223532 0.232307 0.199488 0.232313 0.216401 0.212235 0.228211 0.231733 0.228482 0.228997 0.231162 0.233508</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="72">-9.91088 -9.91023 -9.90915 -9.90858 -9.90857 -9.90698 -9.90635 -9.90612 -9.90553 -9.90344 -9.90240 -9.89998 -9.89911 -9.89794 -9.87527 -9.85843 -0.93213 -0.82289 -0.78353 -0.77377 -0.72507 -0.68671 -0.67785 -0.67477 -0.67170 -0.66085 -0.61702 -0.60334 -0.57537 -0.55116 -0.54582 -0.53906 -0.52943 -0.50567 -0.49321 -0.48005 -0.46740 -0.43325 -0.42043 -0.41501 -0.41401 -0.40558 -0.39765 -0.39453 -0.38552 -0.38142 -0.37760 -0.37163 -0.36863 -0.36035 -0.34785 -0.33448 -0.32860 -0.32579 -0.32290 -0.31360 -0.31004 -0.30849 -0.30727 -0.30562 -0.30156 -0.29216 -0.28706 -0.27867 -0.27567 -0.26914 -0.23222 -0.22837 -0.22594 -0.22098 -0.21454 -0.14928</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="183">-0.04642 -0.04322 -0.03808 -0.03183 0.03454 0.08013 0.08453 0.09006 0.09176 0.09650 0.09953 0.11074 0.11623 0.11984 0.12582 0.12816 0.13067 0.13492 0.13604 0.13767 0.14632 0.14739 0.15607 0.15946 0.16067 0.16288 0.17049 0.17515 0.17932 0.18458 0.19020 0.19346 0.20199 0.20381 0.21070 0.21360 0.21801 0.21919 0.22564 0.23057 0.23367 0.23930 0.24786 0.25018 0.25699 0.26399 0.27035 0.27459 0.27652 0.28028 0.28794 0.29314 0.30250 0.30835 0.31151 0.32210 0.33149 0.33699 0.33920 0.34802 0.34877 0.35188 0.35535 0.36434 0.36800 0.36942 0.37137 0.37389 0.38129 0.39097 0.39461 0.39978 0.40466 0.40644 0.41474 0.41810 0.42792 0.43480 0.43777 0.44206 0.45104 0.46084 0.46583 0.47054 0.47737 0.49045 0.49453 0.50117 0.51436 0.52772 0.53033 0.53621 0.55387 0.57068 0.57529 0.58999 0.59527 0.61152 0.61950 0.62707 0.63095 0.64051 0.64915 0.65929 0.66794 0.68671 0.70146 0.72276 0.72752 0.74640 0.75834 0.77582 0.83140 0.84675 0.85147 0.88355 0.88651 0.88925 0.91358 0.91708 0.92504 0.93700 0.95224 0.96249 0.97450 0.98978 1.00157 1.00408 1.01635 1.02926 1.03513 1.05369 1.06681 1.07343 1.07374 1.08391 1.11181 1.12470 1.13226 1.14019 1.14658 1.16916 1.17915 1.18107 1.19475 1.20293 1.21742 1.24992 1.26754 1.29320 1.30760 1.32333 1.34425 1.34858 1.35991 1.38394 1.44872 1.50346 1.52022 1.52783 1.58400 1.82098 22.30647 22.38851 22.52629 22.54743 22.55562 22.56112 22.58059 22.59542 22.59789 22.64699 22.65194 22.67792 22.68282 22.69379 22.69924 22.70757 22.74094 22.77813 22.79641 31.55806 41.58317</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="260">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="260">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="260">-18.76044 -13.97611 -9.96950 -9.91874 -9.91448 -9.91088 -9.91023 -9.90915 -9.90858 -9.90857 -9.90698 -9.90635 -9.90612 -9.90553 -9.90344 -9.90240 -9.89998 -9.89911 -9.89794 -9.87527 -9.85843 -0.93213 -0.82289 -0.78353 -0.77377 -0.72507 -0.68671 -0.67785 -0.67477 -0.67170 -0.66085 -0.61702 -0.60334 -0.57537 -0.55116 -0.54582 -0.53906 -0.52943 -0.50567 -0.49321 -0.48005 -0.46740 -0.43325 -0.42043 -0.41501 -0.41401 -0.40558 -0.39765 -0.39453 -0.38552 -0.38142 -0.37760 -0.37163 -0.36863 -0.36035 -0.34785 -0.33448 -0.32860 -0.32579 -0.32290 -0.31360 -0.31004 -0.30849 -0.30727 -0.30562 -0.30156 -0.29216 -0.28706 -0.27867 -0.27567 -0.26914 -0.23222 -0.22837 -0.22594 -0.22098 -0.21454 -0.14928 -0.04642 -0.04322 -0.03808 -0.03183 0.03454 0.08013 0.08453 0.09006 0.09176 0.09650 0.09953 0.11074 0.11623 0.11984 0.12582 0.12816 0.13067 0.13492 0.13604 0.13767 0.14632 0.14739 0.15607 0.15946 0.16067 0.16288 0.17049 0.17515 0.17932 0.18458 0.19020 0.19346 0.20199 0.20381 0.21070 0.21360 0.21801 0.21919 0.22564 0.23057 0.23367 0.23930 0.24786 0.25018 0.25699 0.26399 0.27035 0.27459 0.27652 0.28028 0.28794 0.29314 0.30250 0.30835 0.31151 0.32210 0.33149 0.33699 0.33920 0.34802 0.34877 0.35188 0.35535 0.36434 0.36800 0.36942 0.37137 0.37389 0.38129 0.39097 0.39461 0.39978 0.40466 0.40644 0.41474 0.41810 0.42792 0.43480 0.43777 0.44206 0.45104 0.46084 0.46583 0.47054 0.47737 0.49045 0.49453 0.50117 0.51436 0.52772 0.53033 0.53621 0.55387 0.57068 0.57529 0.58999 0.59527 0.61152 0.61950 0.62707 0.63095 0.64051 0.64915 0.65929 0.66794 0.68671 0.70146 0.72276 0.72752 0.74640 0.75834 0.77582 0.83140 0.84675 0.85147 0.88355 0.88651 0.88925 0.91358 0.91708 0.92504 0.93700 0.95224 0.96249 0.97450 0.98978 1.00157 1.00408 1.01635 1.02926 1.03513 1.05369 1.06681 1.07343 1.07374 1.08391 1.11181 1.12470 1.13226 1.14019 1.14658 1.16916 1.17915 1.18107 1.19475 1.20293 1.21742 1.24992 1.26754 1.29320 1.30760 1.32333 1.34425 1.34858 1.35991 1.38394 1.44872 1.50346 1.52022 1.52783 1.58400 1.82098 22.30647 22.38851 22.52629 22.54743 22.55562 22.56112 22.58059 22.59542 22.59789 22.64699 22.65194 22.67792 22.68282 22.69379 22.69924 22.70757 22.74094 22.77813 22.79641 31.55806 41.58317</array>
                        <matrix cols="260"
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                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">39  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">40  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">41  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">42  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">43  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">44  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">45  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">46  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="260">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="260">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S|43  H  1S|2S|44  H  1S|2S|45  H  1S|2S|46  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="260">1.13234 0.85939 0.94134 0.94211 1.14803 1.31102 0.97831 0.38057 0.49257 0.26959 1.15940 0.83091 0.82935 0.75302 0.90172 1.20404 0.90112 0.07552 0.39774 0.03367 1.17436 0.81395 0.72556 0.58922 0.84008 0.86347 0.90245 0.01621 0.00233 0.13200 1.17450 0.81363 0.72844 0.68102 0.90278 0.89210 0.70250 0.07035 0.00484 0.03830 1.17433 0.81407 0.72590 0.68464 0.81779 0.91252 0.89833 0.03320 0.20629 0.15343 1.17442 0.81380 0.75045 0.44845 0.77860 0.89192 0.90335 0.18268 -0.14469 -0.17372 1.17440 0.81379 0.75022 0.44430 0.89175 0.80880 0.87686 -0.15413 0.03472 -0.13832 1.17422 0.81427 0.72151 0.72254 0.93426 0.85629 0.92494 0.22486 0.15265 0.24131 1.17437 0.81424 0.73418 0.60534 0.81603 0.91942 0.88142 0.04452 0.17180 0.14421 1.17437 0.81398 0.75106 0.55823 0.77913 0.93165 0.90697 0.22414 0.09313 0.14952 1.17436 0.81399 0.74998 0.56009 0.92975 0.81240 0.87964 0.12999 0.19782 0.18816 1.17438 0.81402 0.74922 0.55748 0.77464 0.91275 0.92796 0.24324 0.03076 0.24778 1.17437 0.81402 0.74897 0.55362 0.90933 0.82306 0.88396 0.05278 0.22034 0.21214 1.17428 0.81431 0.73316 0.70129 0.94657 0.90186 0.82929 0.21899 0.20017 0.12086 1.17425 0.81434 0.72514 0.68543 0.88865 0.90971 0.90836 0.17529 0.21714 0.20837 1.17441 0.81411 0.75459 0.53274 0.76937 0.91405 0.92066 0.23641 -0.02201 0.14556 1.17441 0.81410 0.75314 0.54182 0.90704 0.81238 0.88704 -0.01897 0.22329 0.16713 1.17442 0.81413 0.75449 0.52862 0.76950 0.92640 0.90777 0.23240 0.08593 0.03745 1.17441 0.81411 0.75487 0.53279 0.92102 0.80641 0.87667 0.11275 0.15964 0.09332 1.17442 0.81417 0.75474 0.53889 0.76973 0.93424 0.89901 0.22182 0.12537 0.01051 1.17442 0.81415 0.75480 0.54174 0.92470 0.81059 0.86874 0.11586 0.18326 0.05580 0.51864 0.29028 0.51538 0.25481 0.51422 0.25826 0.50653 0.25128 0.50812 0.25326 0.51415 0.25762 0.48972 0.17735 0.51147 0.31893 0.51752 0.26675 0.51718 0.23372 0.51839 0.22877 0.51340 0.21955 0.51886 0.29037 0.51528 0.26553 0.51527 0.25347 0.50828 0.30270 0.50851 0.26522 0.51280 0.27141 0.50982 0.28047 0.51621 0.25944 0.51640 0.25580 0.51628 0.25907 0.51610 0.25887 0.51597 0.25613 0.51575 0.25435</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="46">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="46">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 H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="46">-0.455261 -0.086485 -0.059635 -0.008453 -0.420492 0.374741 0.497611 -0.766854 -0.305530 -0.382180 -0.436183 -0.432235 -0.392584 -0.640778 -0.706685 -0.239891 -0.261374 -0.231119 -0.245995 -0.242885 -0.244050 0.191083 0.229803 0.227514 0.242190 0.238620 0.228234 0.332927 0.169598 0.215735 0.249100 0.252841 0.267050 0.190770 0.219193 0.231257 0.189021 0.226268 0.215789 0.209713 0.224355 0.227797 0.224643 0.225021 0.227897 0.229897</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">-4.24108848e-01 -5.27609881e-01 2.53917831e-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">-1.0780 -1.3411 0.6454</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.8377</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-119.8251 -125.9265 -119.8393</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-4.2812 0.7669 4.6817</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">2.0385 -4.0628 2.0243 -4.2812 0.7669 4.6817</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-72.5903 -65.3342 -8.2394 -24.2835 16.6050 -15.7996 -30.5595 -15.2387 10.2148 -7.9736</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-5531.1179 -2690.0465 -907.7708 -106.6693 14.0384 20.2883 60.0597 5.9367 62.7317 -1482.5203 -1083.7362 -591.0515 34.1996 -70.1055 13.0311</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-867.7843997</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">2.836E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.222E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">1.51559,-3.0206228,1.5050329,-3.1829396,0.5701869,3.4807529</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C19H25N1O1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.4241088 -0.5276099 0.2539178</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-0.20965037"
                        y3="0.28210961"
                        z3="-2.10271248">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000014082 0.000002957 0.000009056</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000014894 0.000030146 0.000027279</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000023167 -0.000032130 -0.000014503</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000029549 0.000018607 -0.000002104</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000013473 -0.000006586 0.000006604</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000016074 -0.000003495 0.000024777</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000002237 -0.000022333 -0.000009318</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000020485 0.000030936 0.000000072</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000043403 -0.000016054 0.000006550</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000000673 0.000003197 -0.000006916</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000012168 0.000003854 0.000014328</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000000720 0.000000528 -0.000012177</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000037074 -0.000002988 0.000022657</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000009876 0.000009049 -0.000004960</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000021987 0.000016315 0.000021313</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000002631 0.000001473 -0.000005869</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000004182 -0.000004533 0.000003158</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000001586 -0.000016084 0.000016113</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000015523 0.000001907 0.000010065</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000006710 -0.000007858 -0.000009230</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000005720 0.000009174 0.000004582</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000009442 -0.000002126 -0.000011844</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000003644 -0.000005837 -0.000000574</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000006058 0.000014564 -0.000002908</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000004523 0.000001691 -0.000006096</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000003358 -0.000001006 0.000016913</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000005692 -0.000000187 -0.000012965</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000016071 0.000000715 -0.000015416</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000003434 0.000001889 -0.000004859</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000003105 0.000003415 -0.000023012</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000001173 0.000000948 -0.000000909</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000020678 -0.000000535 -0.000000654</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000001934 -0.000001763 0.000008964</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">-0.000010854 0.000003291 -0.000002358</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">0.000010621 -0.000011244 -0.000004690</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">-0.000004204 -0.000002834 -0.000020363</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">-0.000000112 -0.000008909 0.000003102</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">-0.000004977 -0.000009204 -0.000013956</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.38" size="3">0.000008541 0.000002425 -0.000023943</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.39" size="3">-0.000006159 0.000000917 -0.000002190</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.40" size="3">0.000006970 -0.000001625 0.000000201</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.41" size="3">0.000004098 -0.000002905 0.000005159</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.42" size="3">-0.000003129 0.000004341 -0.000002499</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.43" size="3">0.000002264 0.000000257 0.000005462</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.44" size="3">0.000002592 0.000005684 0.000001225</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.45" size="3">0.000003741 -0.000008045 0.000006734</array>
                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a2"
                        x3="3.36310881"
                        y3="0.71318257"
                        z3="0.27771938"/>
                  <atom elementType="C"
                        id="a3"
                        x3="0.88413414"
                        y3="0.96582135"
                        z3="-0.08226353"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.39143967"
                        y3="0.23525346"
                        z3="-0.632608"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.18774581"
                        y3="0.22635177"
                        z3="-0.49575581"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.44934435"
                        y3="-1.2426462"
                        z3="-0.15434308"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.71896011"
                        y3="0.930343"
                        z3="-0.22847679"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.97068779"
                        y3="2.43918508"
                        z3="-0.54130363"/>
                  <atom elementType="C"
                        id="a9"
                        x3="4.62700417"
                        y3="0.63473131"
                        z3="-0.49964871"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.85015702"
                        y3="-1.55967151"
                        z3="1.16932465"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.84123543"
                        y3="1.70689283"
                        z3="0.95180713"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.09031045"
                        y3="-2.30266209"
                        z3="-1.0246453"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.88473611"
                        y3="0.7316554"
                        z3="-1.01259577"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.4633817"
                        y3="0.05519121"
                        z3="1.59783036"/>
                  <atom elementType="C"
                        id="a15"
                        x3="5.80094181"
                        y3="1.37356859"
                        z3="0.17007861"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-0.88681035"
                        y3="-2.89987179"
                        z3="1.61238091"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.07755018"
                        y3="2.27960448"
                        z3="1.32525912"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-0.14009131"
                        y3="-3.64608953"
                        z3="-0.58726611"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-4.12239804"
                        y3="1.30363014"
                        z3="-0.64760591"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-0.53622009"
                        y3="-3.9515966"
                        z3="0.73413681"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-4.22548699"
                        y3="2.08455265"
                        z3="0.52612051"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.81871504"
                        y3="0.9281528"
                        z3="1.02435436"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.06223996"
                        y3="-0.87514992"
                        z3="-0.38402639"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.36214098"
                        y3="0.42254178"
                        z3="-1.56879167"/>
                  <atom elementType="H"
                        id="a25"
                        x3="1.94409622"
                        y3="2.84630798"
                        z3="-0.21578668"/>
                  <atom elementType="H"
                        id="a26"
                        x3="0.90686217"
                        y3="2.49244882"
                        z3="-1.64204573"/>
                  <atom elementType="H"
                        id="a27"
                        x3="0.16645293"
                        y3="3.06836155"
                        z3="-0.12425036"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-1.00720133"
                        y3="-0.1028838"
                        z3="-2.54554721"/>
                  <atom elementType="H"
                        id="a29"
                        x3="4.92623006"
                        y3="-0.42982851"
                        z3="-0.69404227"/>
                  <atom elementType="H"
                        id="a30"
                        x3="4.43237646"
                        y3="1.09713117"
                        z3="-1.48565841"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-1.15485306"
                        y3="-0.75988204"
                        z3="1.8531432"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-0.96752594"
                        y3="1.87910326"
                        z3="1.58838216"/>
                  <atom elementType="H"
                        id="a33"
                        x3="0.24555309"
                        y3="-2.06726554"
                        z3="-2.04004018"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-2.85226026"
                        y3="0.11184736"
                        z3="-1.91837965"/>
                  <atom elementType="H"
                        id="a35"
                        x3="2.49365111"
                        y3="0.11557369"
                        z3="2.12170036"/>
                  <atom elementType="H"
                        id="a36"
                        x3="4.21281616"
                        y3="0.56282063"
                        z3="2.22844551"/>
                  <atom elementType="H"
                        id="a37"
                        x3="3.74176271"
                        y3="-1.02745358"
                        z3="1.52243719"/>
                  <atom elementType="H"
                        id="a38"
                        x3="5.51380874"
                        y3="2.41526739"
                        z3="0.40000651"/>
                  <atom elementType="H"
                        id="a39"
                        x3="6.12105945"
                        y3="0.88634729"
                        z3="1.10820775"/>
                  <atom elementType="H"
                        id="a40"
                        x3="6.67365211"
                        y3="1.39186786"
                        z3="-0.50846704"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-1.20003596"
                        y3="-3.12384041"
                        z3="2.63858977"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-3.14090897"
                        y3="2.8807341"
                        z3="2.23943752"/>
                  <atom elementType="H"
                        id="a43"
                        x3="0.13912263"
                        y3="-4.45170575"
                        z3="-1.27622685"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-5.00529565"
                        y3="1.13458155"
                        z3="-1.27438961"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-0.57314056"
                        y3="-4.99241333"
                        z3="1.07490523"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-5.18443084"
                        y3="2.5301999"
                        z3="0.81260812"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a28" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a22" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a23" order="S"/>
                  <bond atomRefs2="a5 a24" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a29" order="S"/>
                  <bond atomRefs2="a9 a30" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a10 a31" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a14 a37" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a14 a36" order="S"/>
                  <bond atomRefs2="a15 a40" order="S"/>
                  <bond atomRefs2="a15 a38" order="S"/>
                  <bond atomRefs2="a15 a39" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a41" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a42" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a43" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a44" order="S"/>
                  <bond atomRefs2="a20 a45" order="S"/>
                  <bond atomRefs2="a21 a46" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">258.20939999999985</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C19H25NO/c1-4-20(3)15-16(2)19(21,17-11-7-5-8-12-17)18-13-9-6-10-14-18/h5-14,16,21H,4,15H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,8,14,9,20,21,16,18,17,19,10,12,11,13,5,3,6,7,4,2,1/E:(5,6)(7,8,9,10)(11,12,13,14)(17,18)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3/rA:46ONCCCC3C3CCC3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s2s3;s4;s4;s3;s2;s6;s7;s6;s7;s2;s9;s10;s11;s12;s13;s16s18;s17s19;s3;s5;s5;s8;s8;s8;s1;s9;s9;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s17;s18;s19;s20;s21;/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-KIMIK2028</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000203413</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">6-Nov-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">132</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C19H25NO)]</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="-0.20965"
                        y3="0.28211"
                        z3="-2.10271"/>
                  <atom elementType="N"
                        id="a2"
                        x3="3.36311"
                        y3="0.71318"
                        z3="0.27772"/>
                  <atom elementType="C"
                        id="a3"
                        x3="0.88413"
                        y3="0.96582"
                        z3="-0.08226"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.39144"
                        y3="0.23525"
                        z3="-0.63261"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.18775"
                        y3="0.22635"
                        z3="-0.49576"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.44934"
                        y3="-1.24265"
                        z3="-0.15434"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.71896"
                        y3="0.93034"
                        z3="-0.22848"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.97069"
                        y3="2.43919"
                        z3="-0.5413"/>
                  <atom elementType="C"
                        id="a9"
                        x3="4.6270"
                        y3="0.63473"
                        z3="-0.49965"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.85016"
                        y3="-1.55967"
                        z3="1.16933"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.84124"
                        y3="1.70689"
                        z3="0.95181"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.09031"
                        y3="-2.30266"
                        z3="-1.02465"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.88474"
                        y3="0.73166"
                        z3="-1.0126"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.46338"
                        y3="0.05519"
                        z3="1.59783"/>
                  <atom elementType="C"
                        id="a15"
                        x3="5.80094"
                        y3="1.37357"
                        z3="0.17008"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-0.88681"
                        y3="-2.89987"
                        z3="1.61238"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.07755"
                        y3="2.2796"
                        z3="1.32526"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-0.14009"
                        y3="-3.64609"
                        z3="-0.58727"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-4.1224"
                        y3="1.30363"
                        z3="-0.64761"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-0.53622"
                        y3="-3.9516"
                        z3="0.73414"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-4.22549"
                        y3="2.08455"
                        z3="0.52612"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.81872"
                        y3="0.92815"
                        z3="1.02435"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.06224"
                        y3="-0.87515"
                        z3="-0.38403"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.36214"
                        y3="0.42254"
                        z3="-1.56879"/>
                  <atom elementType="H"
                        id="a25"
                        x3="1.9441"
                        y3="2.84631"
                        z3="-0.21579"/>
                  <atom elementType="H"
                        id="a26"
                        x3="0.90686"
                        y3="2.49245"
                        z3="-1.64205"/>
                  <atom elementType="H"
                        id="a27"
                        x3="0.16645"
                        y3="3.06836"
                        z3="-0.12425"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-1.0072"
                        y3="-0.10288"
                        z3="-2.54555"/>
                  <atom elementType="H"
                        id="a29"
                        x3="4.92623"
                        y3="-0.42983"
                        z3="-0.69404"/>
                  <atom elementType="H"
                        id="a30"
                        x3="4.43238"
                        y3="1.09713"
                        z3="-1.48566"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-1.15485"
                        y3="-0.75988"
                        z3="1.85314"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-0.96753"
                        y3="1.8791"
                        z3="1.58838"/>
                  <atom elementType="H"
                        id="a33"
                        x3="0.24555"
                        y3="-2.06727"
                        z3="-2.04004"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-2.85226"
                        y3="0.11185"
                        z3="-1.91838"/>
                  <atom elementType="H"
                        id="a35"
                        x3="2.49365"
                        y3="0.11557"
                        z3="2.1217"/>
                  <atom elementType="H"
                        id="a36"
                        x3="4.21282"
                        y3="0.56282"
                        z3="2.22845"/>
                  <atom elementType="H"
                        id="a37"
                        x3="3.74176"
                        y3="-1.02745"
                        z3="1.52244"/>
                  <atom elementType="H"
                        id="a38"
                        x3="5.51381"
                        y3="2.41527"
                        z3="0.40001"/>
                  <atom elementType="H"
                        id="a39"
                        x3="6.12106"
                        y3="0.88635"
                        z3="1.10821"/>
                  <atom elementType="H"
                        id="a40"
                        x3="6.67365"
                        y3="1.39187"
                        z3="-0.50847"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-1.20004"
                        y3="-3.12384"
                        z3="2.63859"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-3.14091"
                        y3="2.88073"
                        z3="2.23944"/>
                  <atom elementType="H"
                        id="a43"
                        x3="0.13912"
                        y3="-4.45171"
                        z3="-1.27623"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-5.0053"
                        y3="1.13458"
                        z3="-1.27439"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-0.57314"
                        y3="-4.99241"
                        z3="1.0749"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-5.18443"
                        y3="2.5302"
                        z3="0.81261"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a28" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a22" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a23" order="S"/>
                  <bond atomRefs2="a5 a24" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a29" order="S"/>
                  <bond atomRefs2="a9 a30" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a10 a31" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a14 a37" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a14 a36" order="S"/>
                  <bond atomRefs2="a15 a40" order="S"/>
                  <bond atomRefs2="a15 a38" order="S"/>
                  <bond atomRefs2="a15 a39" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a41" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a42" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a43" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a44" order="S"/>
                  <bond atomRefs2="a20 a45" order="S"/>
                  <bond atomRefs2="a21 a46" order="S"/>
               </bondArray>
               <formula concise="C 19 H 25 N 1 O 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">258.20939999999985</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/C19H25NO/c1-4-20(3)15-16(2)19(21,17-11-7-5-8-12-17)18-13-9-6-10-14-18/h5-14,16,21H,4,15H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,8,14,9,20,21,16,18,17,19,10,12,11,13,5,3,6,7,4,2,1/E:(5,6)(7,8,9,10)(11,12,13,14)(17,18)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3/rA:46ONCCCC3C3CCC3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s2s3;s4;s4;s3;s2;s6;s7;s6;s7;s2;s9;s10;s11;s12;s13;s16s18;s17s19;s3;s5;s5;s8;s8;s8;s1;s9;s9;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s17;s18;s19;s20;s21;/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-19132.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=000203413-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000203413</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="46">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="46">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 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="46">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 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="46">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 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="46">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000148 0.000037 0.097523 0.018506</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">-5.697986e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1682.0925015876</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">260</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">604</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">260</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">77</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">77</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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="-0.20965"
                                 y3="0.28211"
                                 z3="-2.102712">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="3.363109"
                                 y3="0.713183"
                                 z3="0.277719">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.884134"
                                 y3="0.965821"
                                 z3="-0.082264">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.39144"
                                 y3="0.235253"
                                 z3="-0.632608">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.187746"
                                 y3="0.226352"
                                 z3="-0.495756">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.449344"
                                 y3="-1.242646"
                                 z3="-0.154343">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.71896"
                                 y3="0.930343"
                                 z3="-0.228477">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.970688"
                                 y3="2.439185"
                                 z3="-0.541304">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="4.627004"
                                 y3="0.634731"
                                 z3="-0.499649">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.850157"
                                 y3="-1.559672"
                                 z3="1.169325">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.841235"
                                 y3="1.706893"
                                 z3="0.951807">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.09031"
                                 y3="-2.302662"
                                 z3="-1.024645">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.884736"
                                 y3="0.731655"
                                 z3="-1.012596">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.463382"
                                 y3="0.055191"
                                 z3="1.59783">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="5.800942"
                                 y3="1.373569"
                                 z3="0.170079">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-0.88681"
                                 y3="-2.899872"
                                 z3="1.612381">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.07755"
                                 y3="2.279604"
                                 z3="1.325259">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-0.140091"
                                 y3="-3.64609"
                                 z3="-0.587266">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.122398"
                                 y3="1.30363"
                                 z3="-0.647606">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-0.53622"
                                 y3="-3.951597"
                                 z3="0.734137">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-4.225487"
                                 y3="2.084553"
                                 z3="0.526121">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.818715"
                                 y3="0.928153"
                                 z3="1.024354">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.06224"
                                 y3="-0.87515"
                                 z3="-0.384026">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.362141"
                                 y3="0.422542"
                                 z3="-1.568792">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.944096"
                                 y3="2.846308"
                                 z3="-0.215787">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.906862"
                                 y3="2.492449"
                                 z3="-1.642046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.166453"
                                 y3="3.068362"
                                 z3="-0.12425">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.007201"
                                 y3="-0.102884"
                                 z3="-2.545547">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.92623"
                                 y3="-0.429829"
                                 z3="-0.694042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.432376"
                                 y3="1.097131"
                                 z3="-1.485658">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.154853"
                                 y3="-0.759882"
                                 z3="1.853143">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-0.967526"
                                 y3="1.879103"
                                 z3="1.588382">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="0.245553"
                                 y3="-2.067266"
                                 z3="-2.04004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.85226"
                                 y3="0.111847"
                                 z3="-1.91838">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="2.493651"
                                 y3="0.115574"
                                 z3="2.1217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="4.212816"
                                 y3="0.562821"
                                 z3="2.228446">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="3.741763"
                                 y3="-1.027454"
                                 z3="1.522437">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="5.513809"
                                 y3="2.415267"
                                 z3="0.400007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="6.121059"
                                 y3="0.886347"
                                 z3="1.108208">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="6.673652"
                                 y3="1.391868"
                                 z3="-0.508467">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-1.200036"
                                 y3="-3.12384"
                                 z3="2.63859">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-3.140909"
                                 y3="2.880734"
                                 z3="2.239438">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="0.139123"
                                 y3="-4.451706"
                                 z3="-1.276227">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-5.005296"
                                 y3="1.134582"
                                 z3="-1.27439">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-0.573141"
                                 y3="-4.992413"
                                 z3="1.074905">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-5.184431"
                                 y3="2.5302"
                                 z3="0.812608">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a28" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a29" order="S"/>
                           <bond atomRefs2="a9 a30" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a10 a31" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a14 a37" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a15 a40" order="S"/>
                           <bond atomRefs2="a15 a38" order="S"/>
                           <bond atomRefs2="a15 a39" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a41" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a42" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a43" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a44" order="S"/>
                           <bond atomRefs2="a20 a45" order="S"/>
                           <bond atomRefs2="a21 a46" order="S"/>
                        </bondArray>
                        <formula concise="C 19 H 25 N 1 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">258.20939999999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C19H25NO/c1-4-20(3)15-16(2)19(21,17-11-7-5-8-12-17)18-13-9-6-10-14-18/h5-14,16,21H,4,15H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,8,14,9,20,21,16,18,17,19,10,12,11,13,5,3,6,7,4,2,1/E:(5,6)(7,8,9,10)(11,12,13,14)(17,18)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3/rA:46ONCCCC3C3CCC3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s2s3;s4;s4;s3;s2;s6;s7;s6;s7;s2;s9;s10;s11;s12;s13;s16s18;s17s19;s3;s5;s5;s8;s8;s8;s1;s9;s9;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1081">0.000000 4.314729 0.000000 2.397089 2.517684 0.000000 1.482042 3.892782 1.569617 0.000000 2.886680 1.488874 1.554733 2.582829 0.000000 2.485654 4.306593 2.580830 1.554437 3.037888 0.000000 2.492184 5.111831 2.607438 1.552025 3.978617 2.517797 0.000000 2.912759 3.061627 1.545643 2.592498 2.525853 3.965112 3.099786 0.000000 5.107580 1.485896 3.780596 5.036074 2.473210 5.423384 6.358630 4.077553 0.000000 3.809020 4.869542 3.309434 2.584403 3.897593 1.418892 2.984769 4.715144 6.131898 0.000000 3.744618 5.341072 3.007678 2.603459 4.529915 3.443938 1.418115 3.266886 6.715234 3.420526 0.000000 2.803126 4.766296 3.538447 2.585611 3.444586 1.417732 3.706576 4.883078 5.581841 2.437808 4.800899 0.000000 2.923445 6.379720 3.889053 2.570473 5.123722 3.250476 1.418927 4.242885 7.529857 3.761711 2.428757 4.125050 0.000000 5.218876 1.478412 3.210060 4.457233 2.457569 4.479276 5.563987 4.058675 2.467651 4.625799 5.593248 5.006553 6.897139 0.000000 6.517981 2.527988 4.940135 6.347099 3.848978 6.783502 7.543489 4.997295 1.540308 7.337541 7.689283 7.046197 8.789299 3.039865 0.000000 4.938165 5.735617 4.577297 3.887721 4.865225 2.461522 4.330332 6.049313 6.881587 1.412012 4.750744 2.818684 4.906139 5.258971 8.066509 0.000000 4.895490 6.710671 4.404780 3.902282 5.937616 4.637126 2.465840 4.460690 8.086782 4.441355 1.412777 5.953387 2.810496 6.914196 8.999053 5.631053 0.000000 4.210958 5.658964 4.751188 3.889737 4.519182 2.461626 4.854410 6.185993 6.407675 2.818323 5.823836 1.413710 5.184461 5.608845 7.814501 2.439852 6.884785 0.000000 4.297724 7.565558 5.049662 3.880941 6.403242 4.496460 2.468102 5.219225 8.776181 4.712462 2.815040 5.422659 1.411446 8.009035 9.957217 5.765934 2.436479 6.353120 0.000000 5.106725 6.096987 5.183138 4.406662 5.136914 2.852255 5.114571 6.688768 7.015377 2.451377 5.811106 2.451762 5.522631 5.726878 8.296697 1.414338 6.755416 1.412926 6.510553 0.000000 5.127037 7.715513 5.265921 4.411630 6.754754 5.078636 2.860821 5.316521 9.028886 5.008686 2.451223 6.225128 2.448591 8.024062 10.057909 6.096820 1.412241 7.125332 1.413543 7.077363 0.000000 3.354616 2.660379 1.109190 2.165666 2.162754 2.776629 2.830086 2.181192 4.112389 2.999237 2.772550 3.932288 4.231232 2.843449 5.074521 4.231828 4.134954 4.943716 5.229821 5.072675 5.198987 0.000000 3.074836 2.157074 2.206393 2.704687 1.114245 2.548698 4.193027 3.492999 2.978443 3.370983 4.867085 2.661138 5.239226 2.599324 4.397916 4.096588 6.268299 3.545374 6.562492 4.179331 7.008832 2.604187 0.000000 2.630380 2.120380 2.165507 2.914400 1.104677 3.560613 4.325470 2.656826 2.513503 4.663187 5.066690 3.706393 5.285321 3.372710 3.969065 5.631517 6.435406 4.876302 6.608642 5.730364 7.109696 3.059773 1.782587 0.000000 3.843725 2.609093 2.162771 3.527900 2.646114 4.738341 4.133892 1.104189 3.488502 5.398059 4.121926 5.595083 5.331443 3.658930 4.146458 6.661442 5.283266 6.828841 6.274446 7.298345 6.260547 2.546321 3.727132 2.807138 0.000000 2.518811 3.589489 2.182666 2.792756 2.844264 4.243052 3.366496 1.103877 4.312267 5.235514 3.859690 4.936459 4.227626 4.792997 5.337388 6.548716 4.972498 6.315879 5.262666 7.018152 5.586442 3.092649 3.776008 2.531347 1.798690 0.000000 3.437872 3.990872 2.222050 2.931924 3.507230 4.354871 2.852503 1.102992 5.095096 4.911775 2.653735 5.452021 3.944504 4.786909 5.891215 6.304369 3.639611 6.737375 4.667164 7.107067 4.547527 2.515001 4.383238 3.729358 1.793795 1.784261 0.000000 0.990157 5.266536 3.284363 2.037850 3.810213 2.707050 2.634952 3.793567 6.039374 3.993391 4.025219 2.827164 2.563500 6.097432 7.476988 5.012584 4.994570 4.140175 3.909593 5.078459 4.957559 4.140193 3.832758 3.547194 4.778668 3.348986 4.158959 0.000000 5.372939 2.166597 4.319798 5.359452 2.822975 5.463400 6.798924 4.888853 1.122770 6.173761 7.285121 5.364930 7.903272 2.761856 2.182675 6.723997 8.687871 6.001945 9.213290 6.654390 9.568952 4.654963 2.914937 2.840119 4.455887 5.059026 5.934432 6.224192 0.000000 4.753254 2.097676 3.817955 4.973905 2.603176 5.574778 6.280705 3.830953 1.106304 6.481720 6.758050 5.676778 7.341491 3.395951 2.165838 7.339456 8.105460 6.649264 8.598205 7.423213 8.943201 4.403097 3.274298 2.178957 3.296017 3.794815 4.892574 5.670309 1.789456 0.000000 4.198565 5.006382 3.298684 2.784251 4.202732 2.181927 2.740113 4.526072 6.396127 1.095496 2.714499 3.434397 3.664647 4.696554 7.467757 2.170108 3.635093 3.913507 4.395242 3.438303 4.390967 2.726045 3.920191 5.047476 5.185418 5.200449 4.506815 4.449935 6.601262 6.768546 0.000000 4.092547 4.672430 2.655897 2.822572 4.126858 3.612606 2.183066 2.933586 6.099762 3.466202 1.094647 5.008451 3.428909 4.791627 6.933924 4.779717 2.163755 5.995486 3.909479 5.908707 3.432917 2.100736 4.544864 4.814146 3.559221 3.784863 2.373469 4.584672 6.728818 6.262599 2.658840 0.000000 2.393889 4.777244 3.666100 2.772764 3.378995 2.172265 4.015810 4.804178 5.373147 3.429031 5.248820 1.095099 4.322998 5.300316 6.898284 3.913522 6.423669 2.179899 5.690414 3.443535 6.619138 4.323374 2.732009 3.301691 5.509642 4.624579 5.481896 2.384057 5.138253 5.277332 4.339039 5.496438 0.000000 2.654497 6.619310 4.249851 2.779222 5.238190 3.274215 2.193189 4.682710 7.630570 4.041821 3.435741 3.775842 1.098026 7.228712 8.990634 5.039813 3.907828 4.821806 2.156030 5.376938 3.428251 4.775154 5.242205 5.235334 5.777641 4.458097 4.590481 1.960533 7.892865 7.363692 4.226759 4.355777 3.789430 0.000000 5.018090 2.124467 2.858483 3.990524 2.637598 3.960600 4.892164 3.848399 3.419384 3.859342 4.763631 4.735420 6.255431 1.103841 4.040984 4.558491 6.029563 5.331530 7.269982 5.258073 7.181195 2.160987 2.728793 3.705571 3.636312 4.725803 4.379395 5.838397 3.760759 4.211311 3.761666 3.920996 5.209493 6.700823 0.000000 6.196445 2.133060 4.072090 5.430663 3.411070 5.538333 6.430980 4.658718 2.760294 5.591101 6.292078 6.108231 7.804364 1.103185 2.723294 6.194834 7.544039 6.677647 8.848518 6.720586 8.741770 3.619838 3.676649 4.226546 4.041742 5.443666 5.309046 7.105121 3.167846 3.758758 5.540963 5.383143 6.393474 8.204562 1.779593 0.000000 5.519993 2.173136 3.835916 4.829287 2.839032 4.519212 6.059552 4.894433 2.763212 4.636127 6.242767 4.774784 7.309675 1.120402 3.440058 4.993769 7.581460 5.135844 8.484578 5.241485 8.611289 3.551999 2.545308 3.682600 4.610755 5.517276 5.680680 6.321074 2.583195 3.746925 4.915059 5.534422 5.098621 7.524518 1.795387 1.802585 0.000000 6.600905 2.745461 4.875179 6.378928 4.081230 7.017608 7.410326 4.639675 2.183143 7.542682 7.409652 7.462884 8.681334 3.347983 1.104738 8.407644 8.642103 8.347535 9.756522 8.789280 9.745725 4.964396 4.832689 4.216650 3.647993 5.039831 5.412541 7.585575 3.104314 2.542187 7.527565 6.611158 7.334947 8.981747 4.168233 2.909867 4.031417 0.000000 7.124113 2.885478 5.371119 6.772519 4.298749 7.021171 7.953274 5.626590 2.209234 7.388139 8.005990 7.300681 9.253436 2.827330 1.104512 7.981220 9.306056 7.913256 10.401222 8.238021 10.431948 5.303172 4.669437 4.637985 4.800149 6.109935 6.460455 8.070972 2.531411 3.102293 7.496926 7.173853 7.290876 9.501607 3.844391 2.236290 3.081439 1.791060 0.000000 7.152134 3.469639 5.820798 7.160216 4.634862 7.602838 8.409955 5.798426 2.182224 8.254349 8.644937 7.724453 9.594415 4.065590 1.105614 8.948610 9.961755 8.474333 10.797307 9.059743 10.970024 6.069997 5.140037 4.544558 4.956789 5.979310 6.730668 8.085758 2.531107 2.462740 8.455337 7.938626 7.458672 9.714387 5.100893 3.772761 4.309717 1.793852 1.781726 0.000000 5.921259 6.412390 5.335929 4.757948 5.703067 3.450059 4.992570 6.765428 7.611163 2.174345 5.156778 3.914731 5.570836 5.739067 8.679512 1.096073 5.869166 3.435459 6.240334 2.180086 6.383043 4.806221 4.983499 6.554998 7.326370 7.369231 6.916932 6.003219 7.476314 8.157823 2.491439 5.117268 5.009556 5.827992 4.940071 6.561909 5.482883 8.987139 8.486584 9.606797 0.000000 5.848025 7.130839 5.025750 4.775646 6.551457 5.475123 3.452038 4.983244 8.537423 5.109784 2.173718 6.843098 3.906391 7.211936 9.301102 6.236150 1.095945 7.719754 3.433016 7.465325 2.178456 4.579042 6.932675 7.129438 5.646821 5.621489 4.069505 6.029160 9.200210 8.626252 4.165060 2.480067 7.366462 5.003749 6.277598 7.710390 7.947276 8.860266 9.541557 10.300161 6.323070 0.000000 4.818063 6.283702 5.597338 4.760602 5.166258 3.450070 5.789361 6.979684 6.827590 3.914494 6.842097 2.175850 6.006701 6.294682 8.251171 3.435809 7.900965 1.096196 7.188854 2.178936 8.063558 5.890450 4.157662 5.365230 7.592330 6.996037 7.607839 4.673059 6.279397 7.018937 5.009680 7.036320 2.506051 5.494247 6.160337 7.350047 5.704125 8.879883 8.364443 8.799823 4.345385 8.768306 0.000000 4.940754 8.521550 6.011242 4.744296 7.291845 5.259507 3.454801 6.160502 9.676326 5.522312 3.910853 6.002842 2.174319 9.007399 10.904971 6.447650 3.432995 6.855449 1.095876 7.062297 2.179997 6.264658 7.401475 7.407618 7.234963 6.077219 5.639975 4.374006 10.070720 9.440111 5.310025 5.005333 6.197537 2.469063 8.294939 9.877771 9.434388 10.728249 11.381308 11.706864 6.922830 4.344188 7.594186 0.000000 6.168466 6.977349 6.242054 5.502464 6.109417 3.948054 6.171770 7.760424 7.822115 3.445194 6.819378 3.446157 6.516601 6.484233 9.053915 2.183116 7.695257 2.182414 7.429968 1.095803 7.982747 6.082181 5.101526 6.702742 8.333542 8.099098 8.182974 6.099473 7.361347 8.288198 4.342622 6.901951 4.350819 6.340947 6.049175 7.422713 5.877038 9.611460 8.909166 9.786834 2.515884 8.362775 2.515453 7.918539 0.000000 6.188816 8.754890 6.330526 5.507104 7.833807 6.131102 3.956373 6.302924 10.078645 5.969944 3.445892 7.258245 3.443070 9.029225 11.064767 6.971002 2.182787 8.096392 2.182799 7.976573 1.095559 6.216844 8.095837 8.189264 7.209259 6.567389 5.458872 5.971565 10.642238 9.990930 5.305172 4.336824 7.665443 4.329636 8.154574 9.704815 9.635232 10.706810 11.428199 11.985624 7.153865 2.516883 9.024991 2.517022 8.827372 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C19H25NO</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="-0.402198"
                                 y3="-0.310205"
                                 z3="2.096001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="3.175301"
                                 y3="-0.671433"
                                 z3="-0.288932">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.691913"
                                 y3="-0.910351"
                                 z3="0.04935">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.577063"
                                 y3="-0.191153"
                                 z3="0.629135">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.002607"
                                 y3="-0.207539"
                                 z3="0.502483">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.614965"
                                 y3="1.308447"
                                 z3="0.221656">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.911165"
                                 y3="-0.849791"
                                 z3="0.187378">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.7586"
                                 y3="-2.404859"
                                 z3="0.437948">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="4.43669"
                                 y3="-0.645677"
                                 z3="0.496001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.006189"
                                 y3="1.693068"
                                 z3="-1.086879">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.037763"
                                 y3="-1.567684"
                                 z3="-1.029032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.246851"
                                 y3="2.321307"
                                 z3="1.142835">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.077815"
                                 y3="-0.674316"
                                 z3="0.975724">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.289244"
                                 y3="0.047394"
                                 z3="-1.57579">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="5.604453"
                                 y3="-1.366197"
                                 z3="-0.203805">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.024665"
                                 y3="3.053197"
                                 z3="-1.465674">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.279315"
                                 y3="-2.106677"
                                 z3="-1.433971">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-0.278439"
                                 y3="3.684552"
                                 z3="0.769816">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.320742"
                                 y3="-1.212959"
                                 z3="0.579268">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-0.665129"
                                 y3="4.057502"
                                 z3="-0.536989">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-4.428237"
                                 y3="-1.935769"
                                 z3="-0.63073">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.631729"
                                 y3="-0.819221"
                                 z3="-1.054451">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.89096"
                                 y3="0.899498"
                                 z3="0.442924">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.169979"
                                 y3="-0.456743"
                                 z3="1.565589">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.728391"
                                 y3="-2.807986"
                                 z3="0.097026">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.689386"
                                 y3="-2.509693"
                                 z3="1.534654">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.051405"
                                 y3="-3.003499"
                                 z3="-0.011623">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.19692"
                                 y3="0.063064"
                                 z3="2.553709">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.747972"
                                 y3="0.404648"
                                 z3="0.742038">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.232214"
                                 y3="-1.152075"
                                 z3="1.458112">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.317616"
                                 y3="0.930568"
                                 z3="-1.80918">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-1.163471"
                                 y3="-1.72014"
                                 z3="-1.66983">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="0.081748"
                                 y3="2.0337"
                                 z3="2.147099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.041727"
                                 y3="-0.098795"
                                 z3="1.910141">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="2.32112"
                                 y3="0.023986"
                                 z3="-2.105557">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="4.035175"
                                 y3="-0.438828"
                                 z3="-2.22709">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="3.580414"
                                 y3="1.121706"
                                 z3="-1.447833">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="5.305694"
                                 y3="-2.392144"
                                 z3="-0.484201">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="5.934502"
                                 y3="-0.838834"
                                 z3="-1.116439">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="6.473942"
                                 y3="-1.427546"
                                 z3="0.476348">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-1.330721"
                                 y3="3.329626"
                                 z3="-2.4812">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-3.346021"
                                 y3="-2.662762"
                                 z3="-2.375998">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="0.007557"
                                 y3="4.45294"
                                 z3="1.497436">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-5.204218"
                                 y3="-1.063082"
                                 z3="1.210101">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-0.687946"
                                 y3="5.113741"
                                 z3="-0.827886">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-5.391273"
                                 y3="-2.355412"
                                 z3="-0.941711">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a28" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a29" order="S"/>
                           <bond atomRefs2="a9 a30" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a10 a31" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a14 a37" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a15 a40" order="S"/>
                           <bond atomRefs2="a15 a38" order="S"/>
                           <bond atomRefs2="a15 a39" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a41" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a42" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a43" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a44" order="S"/>
                           <bond atomRefs2="a20 a45" order="S"/>
                           <bond atomRefs2="a21 a46" order="S"/>
                        </bondArray>
                        <formula concise="C 19 H 25 N 1 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">258.20939999999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C19H25NO/c1-4-20(3)15-16(2)19(21,17-11-7-5-8-12-17)18-13-9-6-10-14-18/h5-14,16,21H,4,15H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,8,14,9,20,21,16,18,17,19,10,12,11,13,5,3,6,7,4,2,1/E:(5,6)(7,8,9,10)(11,12,13,14)(17,18)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3/rA:46ONCCCC3C3CCC3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s2s3;s4;s4;s3;s2;s6;s7;s6;s7;s2;s9;s10;s11;s12;s13;s16s18;s17s19;s3;s5;s5;s8;s8;s8;s1;s9;s9;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3939943 0.2141461 0.1660911</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= 15576 NPrTT= 78331 LenC2= 13980 LenP2D= 44122.</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= 260 RedAO= T EigKep= 7.95D-04 NBF= 260</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260</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= 251 251 251 251 251 MxSgAt= 46 MxSgA2= 46.</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">-867.393690483228</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-867.539300183914</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.145609700686</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-867.763016750271</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.223716566356</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-867.770820220580</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.007803470309</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-867.782640920874</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.011820700294</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-867.784303687615</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001662766741</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-867.784349876669</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000046189055</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-867.784354188416</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004311747</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-867.784403493265</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000049304849</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-867.784403961060</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000467795</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-867.784403907723</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000053337</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-867.784404271791</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000364068</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-867.784404279886</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000008095</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-867.784404280223</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000337</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-867.784404280395</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000172</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-867.784404280389</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000005</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">-867.784404280</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.631426001096e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.381246243603e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.968226737625e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=584754073.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      224998 IEndB=      224998 NGot=   939524096 MDV=   363659684</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   363659684 LenY=   363591643</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  33930 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    46.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     47 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=1111111111111111111111111111111111111111111111</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= 939523372 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Keep J ints in memory in canonical form, NReq=584542493.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 1 NMatS0= 33930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">138 vectors produced by pass 0 Test12= 1.41D-14 1.00D-09 XBig12= 3.16D+02 7.43D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 138 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">138 vectors produced by pass 1 Test12= 1.41D-14 1.00D-09 XBig12= 6.55D+01 1.34D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">138 vectors produced by pass 2 Test12= 1.41D-14 1.00D-09 XBig12= 2.29D-01 5.59D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">138 vectors produced by pass 3 Test12= 1.41D-14 1.00D-09 XBig12= 4.94D-05 5.17D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">72 vectors produced by pass 4 Test12= 1.41D-14 1.00D-09 XBig12= 1.22D-08 1.31D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">4 vectors produced by pass 5 Test12= 1.41D-14 1.00D-09 XBig12= 1.24D-12 7.45D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.41D-14 1.00D-09 XBig12= 9.28D-16 2.54D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 5.68D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 631 with 141 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 209.51 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">228.935 13.967 213.821 8.459 10.581 185.780</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">346.851 27.388 364.119 23.787 39.320 392.405</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">PT5188.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Mon Nov  6 14:51:58 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="77">-18.76043 -13.97611 -9.96949 -9.91874 -9.91447 -9.91089 -9.91024 -9.90916 -9.90858 -9.90858 -9.90698 -9.90634 -9.90612 -9.90552 -9.90343 -9.90239 -9.89998 -9.89912 -9.89794 -9.87527 -9.85843 -0.93213 -0.82289 -0.78353 -0.77378 -0.72507 -0.68671 -0.67785 -0.67477 -0.67170 -0.66085 -0.61702 -0.60335 -0.57537 -0.55116 -0.54582 -0.53906 -0.52943 -0.50567 -0.49321 -0.48005 -0.46741 -0.43325 -0.42043 -0.41501 -0.41401 -0.40558 -0.39765 -0.39453 -0.38552 -0.38142 -0.37760 -0.37162 -0.36863 -0.36035 -0.34785 -0.33448 -0.32860 -0.32579 -0.32290 -0.31360 -0.31004 -0.30849 -0.30727 -0.30562 -0.30155 -0.29215 -0.28706 -0.27867 -0.27567 -0.26914 -0.23222 -0.22837 -0.22594 -0.22097 -0.21454 -0.14927</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="183">-0.04642 -0.04322 -0.03808 -0.03183 0.03454 0.08012 0.08453 0.09006 0.09175 0.09651 0.09953 0.11073 0.11623 0.11984 0.12582 0.12816 0.13067 0.13493 0.13604 0.13767 0.14631 0.14739 0.15606 0.15946 0.16067 0.16288 0.17049 0.17515 0.17932 0.18458 0.19019 0.19346 0.20199 0.20381 0.21070 0.21360 0.21802 0.21920 0.22564 0.23057 0.23366 0.23930 0.24786 0.25018 0.25700 0.26399 0.27036 0.27459 0.27652 0.28028 0.28793 0.29313 0.30250 0.30836 0.31151 0.32211 0.33150 0.33700 0.33919 0.34803 0.34877 0.35189 0.35535 0.36435 0.36799 0.36943 0.37135 0.37388 0.38130 0.39097 0.39461 0.39977 0.40467 0.40645 0.41475 0.41808 0.42791 0.43479 0.43777 0.44206 0.45104 0.46084 0.46582 0.47052 0.47737 0.49047 0.49454 0.50117 0.51436 0.52772 0.53033 0.53621 0.55388 0.57069 0.57527 0.59000 0.59529 0.61154 0.61951 0.62707 0.63095 0.64051 0.64916 0.65926 0.66794 0.68671 0.70146 0.72276 0.72752 0.74639 0.75833 0.77581 0.83141 0.84675 0.85147 0.88355 0.88651 0.88924 0.91359 0.91708 0.92504 0.93699 0.95224 0.96249 0.97449 0.98978 1.00157 1.00408 1.01636 1.02926 1.03512 1.05369 1.06682 1.07344 1.07374 1.08391 1.11181 1.12470 1.13226 1.14019 1.14658 1.16916 1.17914 1.18107 1.19475 1.20293 1.21742 1.24992 1.26754 1.29320 1.30759 1.32333 1.34425 1.34860 1.35991 1.38395 1.44872 1.50346 1.52021 1.52782 1.58398 1.82098 22.30647 22.38851 22.52629 22.54743 22.55562 22.56112 22.58059 22.59542 22.59789 22.64699 22.65194 22.67792 22.68282 22.69379 22.69924 22.70757 22.74095 22.77813 22.79641 31.55806 41.58318</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="46">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="46">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 H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="46">-0.455339 -0.086475 -0.059626 -0.008126 -0.420622 0.374792 0.497291 -0.766873 -0.305526 -0.382220 -0.436149 -0.432137 -0.392435 -0.640784 -0.706679 -0.239923 -0.261312 -0.231129 -0.245993 -0.242907 -0.244062 0.191039 0.229821 0.227558 0.242207 0.238613 0.228236 0.332914 0.169603 0.215735 0.249075 0.252830 0.267021 0.190735 0.219183 0.231263 0.189028 0.226263 0.215796 0.209712 0.224362 0.227783 0.224644 0.225012 0.227902 0.229901</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="21">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="21">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="21">-0.122425 -0.086475 0.131413 -0.008126 0.036756 0.374792 0.497291 -0.057816 0.079812 -0.133145 -0.183319 -0.165116 -0.201699 -0.001310 -0.054909 -0.015561 -0.033529 -0.006485 -0.020981 -0.015005 -0.014162</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">-4.16672959e-01 5.44200930e-01 -2.30150738e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.28935446e+02 1.39674097e+01 2.13820797e+02 8.45921206e+00 1.05809777e+01 1.85780213e+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">-27.4890 -7.4279 -0.0006 -0.0005 -0.0004 4.3585 7.0572 32.7587 39.6091</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="132">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="132">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="132">-27.2299 32.3994 39.4538 44.2984 54.7598 62.1002 85.9961 111.8759 141.0433 180.1452 199.7070 206.1057 208.1187 214.9743 222.3713 244.9334 255.3475 283.9769 297.0992 304.3369 326.9569 347.7005 359.0528 398.2855 402.2282 406.9888 425.9761 475.5505 486.1480 528.8056 541.7901 616.0569 616.8337 629.8523 636.1022 701.1213 701.6490 709.7522 756.5875 769.1514 789.1306 803.4388 841.7677 857.6873 864.9912 885.7836 902.2950 915.2586 926.9659 938.0532 955.4872 969.3937 975.1789 980.9280 989.8311 990.7976 994.7109 998.4936 1028.1870 1031.0694 1038.8269 1066.2621 1071.8251 1086.3839 1088.7463 1094.0279 1102.3921 1130.1634 1132.3258 1166.7701 1171.2512 1173.9771 1187.6312 1192.5845 1195.7196 1204.5181 1220.1381 1259.5149 1279.9475 1293.6902 1302.4918 1312.0713 1321.6452 1324.7964 1343.7468 1372.5154 1376.2977 1378.2701 1382.1695 1390.8241 1430.5191 1432.1172 1434.1420 1462.5775 1466.0251 1473.7828 1475.7609 1476.5190 1477.7472 1483.7241 1485.7875 1488.4681 1493.0915 1588.6223 1590.5248 1606.5455 1611.4133 2827.9391 2852.3900 2910.7615 2982.5282 2985.1389 2991.8095 3017.4271 3032.8605 3049.0351 3078.7331 3084.9064 3089.0917 3090.8288 3094.6992 3099.3325 3120.9954 3124.8357 3128.6234 3137.0878 3142.5117 3149.6534 3150.5858 3163.3343 3164.1976 3562.8707</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="132">3.2607 3.1813 3.6047 3.7770 3.0495 4.4132 2.8624 2.1229 3.0462 2.5266 1.4637 1.4990 2.1851 1.3551 1.8305 3.7028 1.7238 4.7265 2.4672 2.7494 3.1117 5.4455 2.5757 1.9335 2.7710 2.8366 3.7074 3.1074 2.8472 3.1997 3.6612 6.4086 6.3846 5.1630 4.2766 4.6473 1.6246 1.7293 1.9041 2.2251 3.1594 1.1245 1.2890 1.2501 2.5906 2.6775 1.6560 1.9378 1.5642 2.1167 2.2079 1.7581 1.4613 1.5774 4.9595 3.8653 1.3241 1.3576 2.2312 2.2413 1.9495 2.1604 2.4765 1.6245 1.4749 1.7232 1.5922 1.8417 2.1841 2.7875 1.0932 1.0600 1.5243 1.7729 1.6642 1.4829 1.9389 1.4518 1.4482 1.2967 1.4890 1.3548 1.4083 1.3210 1.3514 1.2649 4.9094 5.0818 1.4150 1.2961 2.1786 1.1990 2.1588 1.0667 1.0456 1.1287 1.2792 1.4598 1.0634 1.9740 1.0902 1.0664 1.0625 6.1210 5.9403 6.0508 6.0610 1.0711 1.0577 1.0685 1.0811 1.0355 1.0351 1.0875 1.0714 1.0911 1.0990 1.1001 1.1000 1.0995 1.0997 1.0878 1.0843 1.0854 1.0875 1.0912 1.0919 1.0944 1.0949 1.1012 1.1011 1.0655</array>
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               <property>
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      </module>
   </module>
</module>
