<?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-KIMIK2029</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000283090</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">30-Mar-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="0.4333"
                        y3="2.01631"
                        z3="-0.35363"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.82214"
                        y3="-0.37785"
                        z3="2.18545"/>
                  <atom elementType="N"
                        id="a3"
                        x3="0.38946"
                        y3="-0.33896"
                        z3="1.60645"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.14525"
                        y3="0.14901"
                        z3="-0.16295"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.30301"
                        y3="0.60126"
                        z3="-0.59794"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.2958"
                        y3="-0.05491"
                        z3="0.45774"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.60544"
                        y3="-1.12167"
                        z3="-0.90729"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.17138"
                        y3="1.28198"
                        z3="-0.34122"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.97581"
                        y3="-0.20102"
                        z3="1.33351"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.42898"
                        y3="0.89565"
                        z3="0.89653"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.02013"
                        y3="-1.54628"
                        z3="-0.48826"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.58966"
                        y3="0.84514"
                        z3="0.05017"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.67181"
                        y3="0.33885"
                        z3="-2.04885"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.84649"
                        y3="-1.36809"
                        z3="-0.0607"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-4.0252"
                        y3="-0.4096"
                        z3="-0.71664"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.5383"
                        y3="0.9409"
                        z3="-0.15846"/>
                  <atom elementType="C"
                        id="a17"
                        x3="4.1525"
                        y3="-0.44918"
                        z3="-0.37831"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.11762"
                        y3="-1.53215"
                        z3="-0.43683"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.89412"
                        y3="-1.94968"
                        z3="-0.72534"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.59651"
                        y3="-0.93225"
                        z3="-1.99808"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.16347"
                        y3="1.61584"
                        z3="-1.39559"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.87184"
                        y3="2.15421"
                        z3="0.27596"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.75763"
                        y3="-0.55577"
                        z3="2.52107"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.84304"
                        y3="0.56362"
                        z3="1.8673"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.02079"
                        y3="1.91536"
                        z3="1.06791"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.02404"
                        y3="-1.82832"
                        z3="0.58699"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.32402"
                        y3="-2.44836"
                        z3="-1.04823"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-4.30002"
                        y3="1.6718"
                        z3="-0.1264"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-3.6170"
                        y3="0.63506"
                        z3="1.14392"/>
                  <atom elementType="H"
                        id="a30"
                        x3="1.66415"
                        y3="0.76552"
                        z3="-2.26685"/>
                  <atom elementType="H"
                        id="a31"
                        x3="0.73534"
                        y3="-0.73125"
                        z3="-2.28255"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-0.04807"
                        y3="0.7838"
                        z3="-2.74371"/>
                  <atom elementType="H"
                        id="a33"
                        x3="1.12672"
                        y3="-2.18572"
                        z3="-0.09529"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-4.11366"
                        y3="-0.18795"
                        z3="-1.79609"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-5.03153"
                        y3="-0.72405"
                        z3="-0.38205"/>
                  <atom elementType="H"
                        id="a36"
                        x3="4.32024"
                        y3="1.66063"
                        z3="0.1463"/>
                  <atom elementType="H"
                        id="a37"
                        x3="3.12103"
                        y3="1.32505"
                        z3="-1.11277"/>
                  <atom elementType="H"
                        id="a38"
                        x3="0.00719"
                        y3="2.53853"
                        z3="-1.05972"/>
                  <atom elementType="H"
                        id="a39"
                        x3="4.8617"
                        y3="-0.68294"
                        z3="0.44522"/>
                  <atom elementType="H"
                        id="a40"
                        x3="4.76023"
                        y3="-0.45028"
                        z3="-1.30515"/>
                  <atom elementType="H"
                        id="a41"
                        x3="3.48146"
                        y3="-2.49493"
                        z3="-0.79884"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a38" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a23" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a29" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a13 a30" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
                  <bond atomRefs2="a13 a32" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a33" order="S"/>
                  <bond atomRefs2="a15 a35" order="S"/>
                  <bond atomRefs2="a15 a34" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a37" order="S"/>
                  <bond atomRefs2="a16 a36" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a39" order="S"/>
                  <bond atomRefs2="a17 a40" order="S"/>
                  <bond atomRefs2="a18 a41" order="S"/>
               </bondArray>
               <formula concise="C15H23NO2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">226.16599999999988</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/C15H23NO2/c1-13(18)14(8-4-2-5-9-14)12(17)16-15(13)10-6-3-7-11-15/h6,10,16,18H,2-5,7-9,11H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,15,17,11,12,18,16,7,8,14,10,9,5,4,6,3,2,1/E:(4,5)(8,9)/CRV:6.3,10.3,12.3,17.1/rA:41OO1NCCCCCC3CCCCC3CCCC3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s3s5;s4;s4;s2s3s4;s6;s7;s8;s5;s6;s11s12;s10;s16;s14s17;s7;s7;s8;s8;s3;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s15;s15;s16;s16;s1;s17;s17;s18;/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-15909.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=000283090.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">000283090</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="41">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="41">16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="41">15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="41">0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="41">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="43">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="43">1 1 2 3 3 3 4 4 4 4 5 5 6 6 7 7 7 8 8 8 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 16 16 16 17 17 17 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="43">5 38 9 6 9 23 5 7 8 9 6 13 10 14 11 19 20 12 21 22 16 24 25 15 26 27 15 28 29 30 31 32 18 33 34 35 17 36 37 18 39 40 41</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="43">1.4419 0.9761 1.2138 1.4905 1.3991 1.0095 1.5784 1.5429 1.5389 1.5462 1.5908 1.5199 1.5428 1.5154 1.5353 1.1066 1.1072 1.5348 1.106 1.1097 1.5315 1.1064 1.1117 1.5344 1.1116 1.1044 1.5336 1.1042 1.1141 1.102 1.0972 1.095 1.3357 1.0899 1.1055 1.1061 1.5355 1.1056 1.1101 1.4991 1.1117 1.1083 1.091</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="43">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="85">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="85">5 6 6 9 5 5 5 7 7 8 1 1 1 4 4 6 3 3 3 5 5 10 4 4 4 11 11 19 4 4 4 12 12 21 2 2 3 6 6 6 16 16 24 7 7 7 15 15 26 8 8 8 15 15 28 5 5 5 30 30 31 6 6 18 11 11 11 12 12 34 10 10 10 17 17 36 16 16 16 18 18 39 14 14 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="85">1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="85">38 9 23 23 7 8 9 8 9 9 4 6 13 6 13 13 5 10 14 10 14 14 11 19 20 19 20 20 12 21 22 21 22 22 3 4 4 16 24 25 24 25 25 15 26 27 26 27 27 15 28 29 28 29 29 30 31 32 31 32 32 18 33 33 12 34 35 34 35 35 17 36 37 36 37 37 18 39 40 39 40 40 17 41 41</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="85">111.2856 115.1019 121.1584 123.6287 112.1302 111.6511 103.3589 110.5824 108.2503 110.6002 108.5066 103.6485 108.0149 105.7572 115.8663 114.2587 102.155 110.1729 108.6314 113.1408 110.9276 111.3641 111.7734 110.1924 109.3897 109.9052 108.8833 106.5478 112.1533 109.1409 109.5267 109.6121 109.3495 106.9182 121.945 129.4851 108.5459 110.7505 109.8486 109.8346 110.0109 110.185 106.1071 110.9812 109.7183 109.9415 109.2455 110.4504 106.394 111.5797 109.9161 109.0696 110.479 109.2458 106.4027 109.9086 112.6922 112.0923 106.4608 108.0082 107.4108 123.2701 114.896 121.83 110.2211 110.2593 109.8958 110.2973 109.8591 106.2334 111.198 109.9766 109.2764 110.2365 109.9088 106.1129 112.5476 109.8446 109.8743 108.5072 110.1923 105.6332 123.8648 121.2762 114.8498</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="85">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="143">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="143">38 38 38 9 9 9 23 23 23 6 6 23 23 7 7 7 8 8 8 9 9 9 5 5 5 8 8 8 9 9 9 5 5 5 7 7 7 9 9 9 5 5 7 7 8 8 1 1 1 4 4 4 13 13 13 1 1 1 4 4 4 6 6 6 3 3 3 5 5 5 14 14 14 3 3 5 5 10 10 4 4 4 19 19 19 20 20 20 4 4 4 21 21 21 22 22 22 6 6 6 24 24 24 25 25 25 7 7 7 26 26 26 27 27 27 8 8 8 28 28 28 29 29 29 6 6 33 33 10 10 10 36 36 36 37 37 37 16 16 39 39 40 40</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="143">1 1 1 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="143">5 5 5 6 6 6 6 6 6 9 9 9 9 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 13 13 13 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 18 18 18 18 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="143">4 6 13 5 10 14 5 10 14 2 4 2 4 1 6 13 1 6 13 1 6 13 11 19 20 11 19 20 11 19 20 12 21 22 12 21 22 12 21 22 2 3 2 3 2 3 3 10 14 3 10 14 3 10 14 30 31 32 30 31 32 30 31 32 16 24 25 16 24 25 16 24 25 18 33 18 33 18 33 15 26 27 15 26 27 15 26 27 15 28 29 15 28 29 15 28 29 17 36 37 17 36 37 17 36 37 12 34 35 12 34 35 12 34 35 11 34 35 11 34 35 11 34 35 17 41 17 41 18 39 40 18 39 40 18 39 40 14 41 14 41 14 41</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="143">-79.3609 168.5548 46.9834 11.1845 131.6758 -106.0867 -165.1187 -44.6274 77.6101 -178.6057 3.0155 -2.4052 179.2159 155.1941 -94.1352 33.5439 30.4611 141.1318 -91.1891 -88.4433 22.2274 149.9065 -179.4383 58.0459 -58.7717 -54.1165 -176.6322 66.5501 67.1872 -55.3286 -172.1463 178.7761 57.113 -59.6257 53.1839 -68.4791 174.7821 -66.7185 171.6184 54.8797 165.8229 -15.9595 -75.0986 103.119 46.194 -135.5884 93.7241 -24.6795 -150.6652 -20.3494 -138.753 95.2613 -148.9853 92.6111 -33.3747 53.397 171.9581 -66.7262 175.309 -66.1299 55.1858 -61.3566 57.2045 178.5202 166.8493 45.1262 -71.2182 -79.5125 158.7644 42.4201 46.2397 -75.4834 168.1723 -138.8977 40.3988 109.5823 -71.1212 -17.3867 161.9098 56.7235 -64.1042 179.2174 179.4032 58.5755 -58.1029 -64.2376 174.9346 58.2563 -55.022 -177.9422 65.7601 66.3709 -56.5493 -172.847 -176.7217 60.3581 -55.9396 -60.2369 177.3696 61.2678 61.3909 -61.0027 -177.1044 178.0361 55.6426 -60.4592 -57.1512 64.8551 -178.3701 63.9553 -174.0384 -57.2637 -179.3495 -57.3432 59.4315 56.3418 -65.642 177.5826 178.9401 56.9563 -59.819 -64.3373 173.6789 56.9035 0.7124 179.5555 -178.5365 0.3066 42.6688 -78.3444 165.8642 164.912 43.8987 -71.8927 -78.4659 160.5208 44.7294 -13.4596 167.63 108.3158 -70.5945 -136.4771 44.6125</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="143">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">246</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">246</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">41</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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= 11935 NPrTT= 59787 LenC2= 11171 LenP2D= 37075.</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= 226 RedAO= T EigKep= 1.13D-03 NBF= 226</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226</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 8 out of a maximum of 246</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="117">0.00310 0.00465 0.00479 0.00500 0.00519 0.00592 0.00592 0.00652 0.00751 0.00966 0.01227 0.01320 0.01780 0.01794 0.02033 0.02403 0.03043 0.03173 0.03640 0.03800 0.04030 0.04123 0.04247 0.04468 0.04615 0.04756 0.04825 0.04869 0.04919 0.04955 0.05345 0.05453 0.05505 0.05721 0.05768 0.05831 0.06202 0.06509 0.07273 0.07676 0.07919 0.07957 0.08085 0.08124 0.08143 0.08197 0.08301 0.08407 0.08611 0.08924 0.09458 0.10156 0.10600 0.10750 0.11242 0.11982 0.12118 0.12234 0.12774 0.14240 0.15033 0.15892 0.15976 0.15993 0.16006 0.16029 0.16199 0.16309 0.17185 0.18758 0.18975 0.20486 0.21564 0.24387 0.24987 0.26191 0.27038 0.27210 0.27633 0.27844 0.28139 0.28183 0.28880 0.29006 0.29109 0.29643 0.30357 0.30698 0.31975 0.32225 0.32401 0.32439 0.32459 0.32640 0.32694 0.32768 0.32785 0.32984 0.33016 0.33061 0.33077 0.33077 0.33144 0.33209 0.33232 0.33558 0.33773 0.34031 0.34593 0.34746 0.35241 0.37025 0.42442 0.46563 0.52125 0.55993 0.82934</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.35205046D-06.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00237985 0.00000268 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000152 0.00000062 0.00000062</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="271">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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143</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">0.000362 0.000062 0.008402 0.002380</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">-3.693573e-06</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="43">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="43">1 1 2 3 3 3 4 4 4 4 5 5 6 6 7 7 7 8 8 8 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 16 16 16 17 17 17 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="43">5 38 9 6 9 23 5 7 8 9 6 13 10 14 11 19 20 12 21 22 16 24 25 15 26 27 15 28 29 30 31 32 18 33 34 35 17 36 37 18 39 40 41</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="43">1.4849 0.9904 1.2666 1.4854 1.38 1.0213 1.5935 1.5687 1.5568 1.5488 1.6042 1.5361 1.5556 1.5296 1.5466 1.1063 1.1087 1.5491 1.114 1.1056 1.5432 1.1106 1.0999 1.5448 1.106 1.1076 1.5442 1.1077 1.1046 1.1028 1.1013 1.1073 1.3589 1.0981 1.1112 1.1068 1.5473 1.1064 1.1056 1.5161 1.1114 1.1086 1.0996</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="43">-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0003|-DE/DX =   -0.0004|-DE/DX =   -0.0002|-DE/DX =    0.0003|-DE/DX =    0.0|-DE/DX =   -0.0002|-DE/DX =    0.0003|-DE/DX =    0.0002|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0002|-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 =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0002|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="85">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="85">5 6 6 9 5 5 5 7 7 8 1 1 1 4 4 6 3 3 3 5 5 10 4 4 4 11 11 19 4 4 4 12 12 21 2 2 3 6 6 6 16 16 24 7 7 7 15 15 26 8 8 8 15 15 28 5 5 5 30 30 31 6 6 18 11 11 11 12 12 34 10 10 10 17 17 36 16 16 16 18 18 39 14 14 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="85">1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="85">38 9 23 23 7 8 9 8 9 9 4 6 13 6 13 13 5 10 14 10 14 14 11 19 20 19 20 20 12 21 22 21 22 22 3 4 4 16 24 25 24 25 25 15 26 27 26 27 27 15 28 29 28 29 29 30 31 32 31 32 32 18 33 33 12 34 35 34 35 35 17 36 37 36 37 37 18 39 40 39 40 40 17 41 41</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="85">108.1056 117.3066 121.5928 121.0638 112.5043 112.0396 102.5433 108.7978 108.6119 112.2352 109.3092 104.1907 108.0383 105.3163 114.6432 114.7705 100.5087 109.1654 109.6836 114.622 113.0939 109.3449 113.0675 110.5051 108.1151 109.8999 108.1124 106.9071 114.0434 108.0408 109.6181 108.5569 108.627 107.7731 124.5201 127.6542 107.7859 112.8219 107.3092 109.0834 108.5267 110.9706 107.9481 110.6864 109.8547 109.0563 109.26 110.4503 107.4747 112.1875 108.8789 108.4426 110.4003 109.1007 107.7099 109.7955 112.4775 110.3754 107.791 108.1409 108.1271 124.1386 116.299 119.5058 110.2735 109.3963 110.2818 109.9042 110.0126 106.9115 111.2774 109.542 109.3734 110.019 110.1093 106.3965 112.2006 110.0381 110.6058 108.5317 109.7765 105.4478 124.162 118.8938 116.9323</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="85">-DE/DX =   -0.0001|-DE/DX =    0.0002|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-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 =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-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 =    0.0001|-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 =   -0.0001|-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 =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-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 =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="142">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="142">38 38 38 9 9 9 23 23 23 6 6 23 23 7 7 7 8 8 8 9 9 9 5 5 5 8 8 8 9 9 9 5 5 5 7 7 7 9 9 9 5 5 7 7 8 8 1 1 1 4 4 4 13 13 13 1 1 1 4 4 4 6 6 6 3 3 3 5 5 5 14 14 14 3 3 5 5 10 10 4 4 4 19 19 19 20 20 20 4 4 4 21 21 21 22 22 22 6 6 6 24 24 24 25 25 25 7 7 7 26 26 26 27 27 27 8 8 8 28 28 28 29 29 29 6 6 33 33 10 10 10 36 36 36 37 37 37 16 16 39 39 40</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="142">1 1 1 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="142">5 5 5 6 6 6 6 6 6 9 9 9 9 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 13 13 13 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 18 18 18 18 17 17 17 17 17 17 17 17 17 18 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="142">4 6 13 5 10 14 5 10 14 2 4 2 4 1 6 13 1 6 13 1 6 13 11 19 20 11 19 20 11 19 20 12 21 22 12 21 22 12 21 22 2 3 2 3 2 3 3 10 14 3 10 14 3 10 14 30 31 32 30 31 32 30 31 32 16 24 25 16 24 25 16 24 25 18 33 18 33 18 33 15 26 27 15 26 27 15 26 27 15 28 29 15 28 29 15 28 29 17 36 37 17 36 37 17 36 37 12 34 35 12 34 35 12 34 35 11 34 35 11 34 35 11 34 35 17 41 17 41 18 39 40 18 39 40 18 39 40 14 41 14 41 14</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="142">-65.9359 -178.1023 59.4276 11.2146 132.0833 -108.1289 -166.6029 -45.7342 74.0535 -177.0537 5.0888 0.776 -177.0814 157.4364 -91.1384 35.9886 34.4795 145.9047 -86.9683 -86.0707 25.3545 152.4815 -178.193 58.1478 -58.5338 -53.4369 -177.0961 66.2223 69.0033 -54.6558 -171.3375 175.8858 55.1013 -62.0867 50.8568 -69.9277 172.8843 -69.3668 169.8488 52.6608 163.1427 -19.0871 -77.6037 100.1665 42.7277 -139.5021 92.8603 -24.0314 -150.2988 -22.1567 -139.0484 94.6841 -149.2062 93.9021 -32.3654 51.6935 171.7172 -67.4289 173.8343 -66.1421 54.7118 -64.042 55.9816 176.8355 166.285 46.7979 -69.9045 -81.8954 158.6175 41.9152 46.2884 -73.1987 170.099 -135.707 41.5329 113.0011 -69.759 -16.0291 161.2108 57.975 -62.7702 179.6809 -178.0334 61.2214 -56.3276 -61.6857 177.5691 60.0201 -53.2464 -175.7478 67.32 67.25 -55.2515 -172.1837 -175.8175 61.681 -55.2512 -60.2791 177.8467 61.5944 58.5017 -63.3724 -179.6248 176.9582 55.0841 -61.1683 -57.0457 63.9401 -178.7441 64.0522 -174.962 -57.6462 -177.928 -56.9423 60.3735 54.7961 -65.8859 176.654 176.4309 55.7489 -61.7112 -65.3887 173.9294 56.4693 -1.8021 176.9042 -178.9588 -0.2526 39.9817 -80.9651 162.9289 161.5785 40.6317 -75.4743 -81.4634 157.5897 41.4837 -10.3593 170.9112 111.4518 -67.2777 -133.7728</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="142">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-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 =   -0.0001|-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 =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0002|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-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|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="0.433298"
                                 y3="2.016309"
                                 z3="-0.353628">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.822141"
                                 y3="-0.377854"
                                 z3="2.18545">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="0.389458"
                                 y3="-0.338961"
                                 z3="1.606451">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.145246"
                                 y3="0.14901"
                                 z3="-0.162953">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.303012"
                                 y3="0.60126"
                                 z3="-0.597941">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.295797"
                                 y3="-0.054906"
                                 z3="0.457741">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.60544"
                                 y3="-1.121673"
                                 z3="-0.907288">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.171385"
                                 y3="1.281976"
                                 z3="-0.341221">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.975809"
                                 y3="-0.201016"
                                 z3="1.333514">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.42898"
                                 y3="0.89565"
                                 z3="0.896532">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.020132"
                                 y3="-1.546281"
                                 z3="-0.488262">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.589656"
                                 y3="0.845139"
                                 z3="0.050171">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.671812"
                                 y3="0.338852"
                                 z3="-2.048848">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.846487"
                                 y3="-1.368088"
                                 z3="-0.060695">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.025197"
                                 y3="-0.4096"
                                 z3="-0.716636">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.538302"
                                 y3="0.9409"
                                 z3="-0.158456">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.152498"
                                 y3="-0.44918"
                                 z3="-0.378305">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.117623"
                                 y3="-1.532146"
                                 z3="-0.436832">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.894124"
                                 y3="-1.949677"
                                 z3="-0.725335">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.596507"
                                 y3="-0.932249"
                                 z3="-1.99808">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.163466"
                                 y3="1.615842"
                                 z3="-1.395591">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.871843"
                                 y3="2.154207"
                                 z3="0.27596">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.757628"
                                 y3="-0.555773"
                                 z3="2.521069">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.843041"
                                 y3="0.56362"
                                 z3="1.867303">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.020785"
                                 y3="1.915362"
                                 z3="1.067909">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.024039"
                                 y3="-1.828317"
                                 z3="0.586988">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.32402"
                                 y3="-2.448364"
                                 z3="-1.048229">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.300022"
                                 y3="1.671803"
                                 z3="-0.126403">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.616999"
                                 y3="0.635059"
                                 z3="1.14392">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.664151"
                                 y3="0.765523"
                                 z3="-2.266851">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.735344"
                                 y3="-0.731252"
                                 z3="-2.282546">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-0.048073"
                                 y3="0.783798"
                                 z3="-2.743713">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="1.126725"
                                 y3="-2.18572"
                                 z3="-0.09529">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-4.113658"
                                 y3="-0.187947"
                                 z3="-1.796092">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-5.031525"
                                 y3="-0.724048"
                                 z3="-0.382049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="4.320236"
                                 y3="1.660625"
                                 z3="0.146296">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="3.121033"
                                 y3="1.32505"
                                 z3="-1.112771">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="0.007185"
                                 y3="2.538526"
                                 z3="-1.05972">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="4.861699"
                                 y3="-0.682941"
                                 z3="0.445224">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="4.760231"
                                 y3="-0.450283"
                                 z3="-1.30515">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="3.481459"
                                 y3="-2.494934"
                                 z3="-0.798844">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a38" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a15 a35" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a37" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a39" order="S"/>
                           <bond atomRefs2="a17 a40" order="S"/>
                           <bond atomRefs2="a18 a41" order="S"/>
                        </bondArray>
                        <formula concise="C15H23NO2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">226.16599999999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H23NO2/c1-13(18)14(8-4-2-5-9-14)12(17)16-15(13)10-6-3-7-11-15/h6,10,16,18H,2-5,7-9,11H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,15,17,11,12,18,16,7,8,14,10,9,5,4,6,3,2,1/E:(4,5)(8,9)/CRV:6.3,10.3,12.3,17.1/rA:41OO1NCCCCCC3CCCCC3CCCC3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s3s5;s4;s4;s2s3s4;s6;s7;s8;s5;s6;s11s12;s10;s16;s14s17;s7;s7;s8;s8;s3;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s15;s15;s16;s16;s1;s17;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="861">0.000000 4.155230 0.000000 3.064495 2.286465 0.000000 2.452542 2.500154 2.392535 0.000000 1.441883 3.636235 2.398089 1.578352 0.000000 2.385824 3.579219 1.490528 2.526961 1.590799 0.000000 3.782846 3.188300 3.303201 1.542870 2.589668 3.379123 0.000000 2.706247 3.043201 3.602607 1.538945 2.579132 3.800914 2.533427 0.000000 3.122269 1.213814 1.399099 1.546170 2.451438 2.438959 2.503046 2.536416 0.000000 2.607973 4.621163 2.487549 3.801983 2.615312 1.542789 4.857973 4.779607 3.603640 0.000000 4.963502 3.154226 4.179802 2.548536 3.958187 4.663300 1.535327 2.956523 3.050879 6.129723 0.000000 4.209377 3.029726 4.433672 2.550521 3.953782 4.984360 2.953335 1.534766 3.094124 6.078064 2.516577 0.000000 2.396773 4.966160 3.728319 2.625707 1.519869 2.612928 2.936353 3.448078 3.800853 3.474612 4.429402 4.777271 0.000000 3.679274 4.414132 2.441600 3.355966 2.559156 1.515415 3.562757 4.821289 3.357265 2.525884 4.888614 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2.169738 2.783727 4.265295 2.836163 1.105995 3.487050 5.182959 3.399433 2.172148 3.177460 5.173539 2.833626 5.873347 6.722395 6.222455 3.843618 2.679030 0.000000 2.393548 3.171743 3.619334 2.177476 2.811644 3.866157 3.493199 1.109696 2.732832 4.523953 3.949204 2.171525 3.894923 5.132823 3.492175 5.561520 6.595329 6.244361 4.335942 3.843602 1.780158 0.000000 3.871005 2.607586 1.009496 3.364762 3.357622 2.190392 4.202138 4.488780 2.130949 2.745754 4.930380 5.192954 4.657452 2.917358 5.777501 4.141501 4.465745 3.907948 3.900050 5.109442 5.346861 4.393020 0.000000 3.584648 4.769855 2.627312 4.494472 3.539858 2.182522 5.507046 5.526127 3.931058 1.106385 6.661619 6.690352 4.483413 2.905476 7.402472 2.174725 2.789838 3.126766 5.196618 6.073582 6.067846 5.224220 2.455483 0.000000 2.133324 4.612572 2.834295 3.828678 2.729957 2.186291 5.125865 4.467786 3.678203 1.111668 6.309951 5.801570 3.744234 3.476373 6.718925 2.180918 3.496683 3.918241 5.162455 5.531182 4.864823 3.979546 3.132690 1.772665 0.000000 5.255386 2.470523 3.861275 2.828798 4.286743 4.671475 2.178217 3.355967 2.720415 6.103379 1.111630 2.784863 5.030265 4.934909 2.171292 7.161604 7.371329 6.233453 2.504687 3.085994 4.066133 4.157498 4.434077 6.463992 6.300529 0.000000 5.876497 4.123025 5.028601 3.503872 4.760076 5.416576 2.175659 3.967854 4.029562 6.932643 1.104384 3.481983 4.973579 5.373673 2.181321 7.705211 7.768131 6.535138 2.501468 2.486991 4.240910 5.004593 5.742964 7.456877 7.217138 1.774368 0.000000 4.751277 3.960512 5.388616 3.503262 4.749351 5.885231 3.959048 2.174674 4.085242 6.850422 3.482115 1.104161 5.494696 6.857465 2.180858 7.872393 8.718206 8.085982 5.007392 4.194431 2.485728 2.508119 6.127889 7.498419 6.437259 3.793138 4.333373 0.000000 4.533807 2.309176 4.149018 2.837908 4.289721 5.008239 3.367481 2.171162 2.776842 6.056647 2.788998 1.114077 5.354942 5.942506 2.172466 7.279289 7.991109 7.249185 4.193927 4.051050 3.086067 2.471181 4.738352 6.500808 5.781830 2.594224 3.794582 1.776254 0.000000 2.596129 5.769274 4.224594 3.563592 2.159848 2.869179 4.012499 4.322743 4.567955 3.257129 5.518181 5.742597 1.101957 3.074519 6.012717 2.826399 3.351713 3.277321 4.036503 3.685995 4.016564 4.571388 5.048939 4.303693 3.545411 6.070546 6.057719 6.401111 6.288158 0.000000 3.370615 5.160291 3.924007 2.967180 2.190980 2.877625 2.742815 4.033721 4.035478 3.952436 4.241147 5.160640 1.097166 2.564531 5.021781 3.894153 3.922071 3.118228 2.562154 2.357721 3.833880 4.655024 4.806871 4.831183 4.458977 4.854970 4.577166 5.981516 5.705293 1.761608 0.000000 2.731906 5.365948 4.513973 2.875251 2.181953 3.571935 3.070614 3.244781 4.295851 4.404507 4.398802 4.511359 1.095011 3.926647 4.620688 4.423835 4.975961 4.550487 3.501648 2.428669 2.642843 3.784519 5.491952 5.446879 4.482084 5.174272 4.904423 5.071285 5.279493 1.777482 1.766860 0.000000 4.266688 4.143183 2.617251 3.258434 2.949308 2.207894 3.042411 4.791965 3.225086 3.489186 4.214230 5.608165 3.224407 1.089851 5.484795 3.949107 3.500139 2.123084 2.129907 3.550745 5.193074 5.288119 3.104560 3.788982 4.355600 4.221621 4.559189 6.658156 5.656443 3.703288 2.655700 4.148775 0.000000 5.254927 4.597803 5.646075 3.404725 4.643855 5.861712 2.820102 2.837208 4.431783 7.157550 2.179745 2.179571 4.821009 6.318834 1.105523 7.906241 8.390929 7.479698 3.823037 2.632648 2.686504 3.847703 6.519402 7.898163 7.089274 3.091465 2.508448 2.506245 3.093167 5.874844 4.903533 4.286170 5.860498 0.000000 6.113481 4.124566 5.787010 3.989160 5.500940 6.417788 3.488845 3.493737 4.434586 7.740628 2.175557 2.174431 6.036226 6.915570 1.106129 8.732925 9.188136 8.189300 4.328753 3.801875 3.837723 4.324456 6.478480 8.290143 7.668373 2.487658 2.516473 2.518046 2.485284 7.113605 6.071962 5.717154 6.335831 1.769012 0.000000 3.935063 6.785451 4.645580 5.679094 4.220691 3.491028 6.630600 6.520904 5.737882 2.173681 8.035416 7.952399 4.458334 3.916042 8.641570 1.105576 2.180509 3.461229 6.401841 6.806555 6.664669 6.213073 4.821218 2.519403 2.490329 8.142807 8.760441 8.624578 8.065156 3.698550 4.946898 5.310659 5.005122 8.849896 9.665467 0.000000 2.877161 6.181676 4.198167 4.526186 2.954685 2.775297 5.326183 5.348536 5.009721 2.168091 6.807970 6.827598 2.801341 3.159798 7.364410 1.110136 2.179737 2.936064 5.195713 5.304183 5.300045 5.248322 4.725248 3.088348 2.512843 7.113003 7.468703 7.494346 7.139315 1.940999 3.359801 3.605018 4.163897 7.422725 8.437829 1.770861 0.000000 0.976140 4.731050 3.941387 2.800371 2.013393 3.269419 4.002606 2.615593 3.768148 3.520093 5.116333 4.127552 2.501733 4.432010 5.006921 3.979130 5.155030 5.160735 4.590004 3.936830 2.382411 2.337197 4.791649 4.528774 2.994950 5.565005 5.997177 4.491583 4.649078 2.710395 3.566086 2.432685 4.949949 4.995723 6.040880 4.563726 3.342363 0.000000 5.247366 6.913406 4.633326 6.094703 4.849638 3.620807 6.621606 7.344635 5.924341 2.934919 7.983734 8.597470 4.981928 3.133191 8.966691 2.180062 1.111670 2.130956 6.008688 6.909437 7.617476 7.308806 4.600946 2.766081 3.899962 7.969746 8.506063 9.476746 8.608927 4.435957 4.946703 6.035437 4.062085 9.264208 9.927837 2.423807 3.080470 6.017392 0.000000 5.070682 7.450984 5.252949 6.044702 4.633863 3.907225 6.413332 7.209520 6.318769 3.477596 7.899529 8.557782 4.229774 3.298627 8.805211 2.177937 1.108324 2.150015 5.878444 6.412532 7.225969 7.298471 5.538223 3.842925 4.328077 8.128593 8.331473 9.379812 8.795106 3.462480 4.151381 5.168385 4.204506 8.891330 9.838981 2.599274 2.424002 5.620023 1.768682 0.000000 5.462675 6.443307 4.471480 5.366675 4.441768 3.508541 5.270118 6.813891 5.447591 3.934218 6.577772 7.866230 4.181742 2.118438 7.791358 3.495466 2.193685 1.091050 4.410038 5.446640 7.008549 7.171301 4.711839 4.107392 5.006900 6.684790 6.810206 8.852419 7.997455 4.011014 3.585121 5.195209 2.476969 8.000156 8.705208 4.343444 3.849771 6.121630 2.595397 2.464184 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.9172057 0.2932603 0.2907978</array>
                  </module>
               </module>
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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">
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                     <array dataType="xsd:string"
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                  </module>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-2.8254 7.7237 -1.7651</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">1.1412 1.3776 -2.5188 -2.8254 7.7237 -1.7651</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">39.2474 7.2481 12.0778 -1.1813 1.2809 -4.1380 24.4307 8.1281 -3.5591 -0.2360</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4050.0840 -832.7367 -854.8862 -28.1191 0.4169 -34.8688 -11.7249 61.2932 -10.6029 -828.9542 -856.9251 -278.1355 15.2457 -4.8030 -15.7964</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="0.449651"
                                 y3="2.107465"
                                 z3="-0.331997">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.819368"
                                 y3="-0.26003"
                                 z3="2.267114">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="0.418567"
                                 y3="-0.299444"
                                 z3="1.57452">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.150979"
                                 y3="0.18205"
                                 z3="-0.132433">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.297526"
                                 y3="0.654656"
                                 z3="-0.598943">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.319877"
                                 y3="-0.042005"
                                 z3="0.422282">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.615985"
                                 y3="-1.130371"
                                 z3="-0.854982">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
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                                 x3="-2.225821"
                                 y3="1.285726"
                                 z3="-0.356329">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.935514"
                                 y3="-0.130185"
                                 z3="1.36923">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="2.493879"
                                 y3="0.867422"
                                 z3="0.885463">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.038867"
                                 y3="-1.576414"
                                 z3="-0.444674">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.669089"
                                 y3="0.840241"
                                 z3="-0.012254">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.603892"
                                 y3="0.409279"
                                 z3="-2.084035">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.880138"
                                 y3="-1.366214"
                                 z3="-0.099487">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.066808"
                                 y3="-0.461911"
                                 z3="-0.740868">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.651176"
                                 y3="0.9166"
                                 z3="-0.134189">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.250203"
                                 y3="-0.490087"
                                 z3="-0.371928">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.182334"
                                 y3="-1.564554"
                                 z3="-0.433489">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.896445"
                                 y3="-1.950175"
                                 z3="-0.670317">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.615701"
                                 y3="-0.941077"
                                 z3="-1.947407">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.193646"
                                 y3="1.586162"
                                 z3="-1.428518">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.976552"
                                 y3="2.175303"
                                 z3="0.251053">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.784122"
                                 y3="-0.558208"
                                 z3="2.492362">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.880677"
                                 y3="0.448013"
                                 z3="1.838339">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.107519"
                                 y3="1.876423"
                                 z3="1.091363">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.060891"
                                 y3="-1.815494"
                                 z3="0.635001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.300951"
                                 y3="-2.500951"
                                 z3="-0.995475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.368684"
                                 y3="1.658254"
                                 z3="-0.273933">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.734199"
                                 y3="0.678461"
                                 z3="1.078488">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.574845"
                                 y3="0.862447"
                                 z3="-2.344912">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.65537"
                                 y3="-0.662515"
                                 z3="-2.331822">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-0.174976"
                                 y3="0.872908"
                                 z3="-2.720088">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="1.173409"
                                 y3="-2.204793"
                                 z3="-0.15642">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-4.112212"
                                 y3="-0.28351"
                                 z3="-1.836682">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-5.078709"
                                 y3="-0.779256"
                                 z3="-0.424139">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="4.436177"
                                 y3="1.605942"
                                 z3="0.229942">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="3.282603"
                                 y3="1.338842"
                                 z3="-1.087229">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-0.184214"
                                 y3="2.595702"
                                 z3="-0.915761">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="4.960531"
                                 y3="-0.744387"
                                 z3="0.444114">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="4.852072"
                                 y3="-0.505626"
                                 z3="-1.30284">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="3.502544"
                                 y3="-2.567388"
                                 z3="-0.751323">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a38" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a15 a35" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                           <bond atomRefs2="a16 a37" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a39" order="S"/>
                           <bond atomRefs2="a17 a40" order="S"/>
                           <bond atomRefs2="a18 a41" order="S"/>
                        </bondArray>
                        <formula concise="C15H23NO2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">226.16599999999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H23NO2/c1-13(18)14(8-4-2-5-9-14)12(17)16-15(13)10-6-3-7-11-15/h6,10,16,18H,2-5,7-9,11H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,15,17,11,12,18,16,7,8,14,10,9,5,4,6,3,2,1/E:(4,5)(8,9)/CRV:6.3,10.3,12.3,17.1/rA:41OO1NCCCCCC3CCCCC3CCCC3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s3s5;s4;s4;s2s3s4;s6;s7;s8;s5;s6;s11s12;s10;s16;s14s17;s7;s7;s8;s8;s3;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s15;s15;s16;s16;s1;s17;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="861">0.000000 4.184359 0.000000 3.070665 2.342988 0.000000 2.511785 2.529823 2.368333 0.000000 1.484943 3.678610 2.376741 1.593473 0.000000 2.438535 3.647711 1.485357 2.542251 1.604194 0.000000 3.876074 3.247513 3.276022 1.568679 2.629335 3.381601 0.000000 2.798929 3.071972 3.637820 1.556764 2.612354 3.865370 2.541275 0.000000 3.133677 1.266591 1.379974 1.548841 2.451544 2.447708 2.531903 2.578226 0.000000 2.683055 4.667356 2.478567 3.845886 2.659454 1.555595 4.889919 4.898224 3.604163 0.000000 5.074783 3.251744 4.202577 2.598809 4.016590 4.701561 1.546577 2.976691 3.131441 6.192970 0.000000 4.321124 3.134897 4.530526 2.605482 4.014060 5.084974 2.967952 1.549149 3.212889 6.228066 2.534638 0.000000 2.444844 5.025202 3.731174 2.634380 1.536089 2.645358 2.967987 3.429345 3.819141 3.549629 4.460961 4.768267 0.000000 3.763881 4.528883 2.465053 3.403803 2.614963 1.529595 3.584587 4.894655 3.407755 2.517128 4.935579 5.972434 2.952899 0.000000 5.212224 3.760279 5.050348 3.047448 4.507137 5.526809 2.542911 2.567360 3.790457 6.888737 1.544833 1.544235 4.937460 6.049405 0.000000 3.421557 6.089135 3.853337 4.858010 3.395818 2.581383 5.696720 5.892767 4.939003 1.543192 7.146201 7.321678 3.653110 2.889467 7.863564 0.000000 4.603592 6.622474 4.301911 5.448109 4.121362 3.068934 5.920765 6.715105 5.482045 2.551183 7.369935 8.038303 4.127439 2.541462 8.325238 1.547294 0.000000 4.578381 5.831986 3.642939 4.681758 3.643402 2.553281 4.836324 6.113770 4.718462 2.850984 6.221222 7.273408 3.642620 1.358901 7.338962 2.542738 1.516118 0.000000 4.288459 3.512390 3.081147 2.213706 2.866323 3.122014 1.106308 3.512390 2.733798 4.674784 2.186455 3.988361 3.133151 2.894179 3.503015 5.402471 5.358067 4.103806 0.000000 4.021049 4.274049 4.117513 2.184379 2.832871 3.878321 1.108704 2.804002 3.481420 5.308905 2.165008 3.336812 2.601677 3.976988 2.773674 5.871858 6.090513 5.069695 1.779485 0.000000 2.908803 4.148036 4.404249 2.176815 2.786008 4.291997 2.835875 1.113952 3.515130 5.276740 3.418221 2.176955 3.104992 5.203706 2.859407 6.023748 6.852035 6.310170 3.842302 2.643900 0.000000 2.496200 3.165446 3.689516 2.191276 2.864663 3.976458 3.504397 1.105620 2.765746 4.700828 3.960798 2.171727 3.902585 5.247787 3.508273 5.779625 6.801829 6.408528 4.362926 3.830831 1.793091 0.000000 3.898037 2.630173 1.021285 3.343972 3.356186 2.199712 4.158437 4.535956 2.098042 2.745509 4.927288 5.297155 4.681018 2.927764 5.830487 4.158585 4.496945 3.914685 3.842450 5.061353 5.370171 4.485183 0.000000 3.657052 4.772379 2.586557 4.495435 3.557487 2.163662 5.474052 5.620913 3.888148 1.110626 6.659689 6.817475 4.535446 2.836841 7.466447 2.168895 2.764220 3.050020 5.129456 6.039774 6.141376 5.394042 2.415734 0.000000 2.197239 4.622473 2.796496 3.871225 2.761506 2.179085 5.166579 4.606796 3.655644 1.099887 6.384886 5.971669 3.807434 3.461866 6.851802 2.192285 3.511792 3.914169 5.173989 5.570888 4.993402 4.180321 3.105094 1.787764 0.000000 5.352439 2.573838 3.909954 2.868258 4.347784 4.730924 2.185680 3.361196 2.810087 6.173836 1.106048 2.800317 5.076752 5.015485 2.176482 7.287512 7.498180 6.338967 2.531170 3.085776 4.072038 4.153272 4.451369 6.470991 6.367965 0.000000 5.978689 4.226264 5.028551 3.544815 4.802513 5.422961 2.176543 3.987898 4.099714 6.961603 1.107628 3.502259 4.990210 5.379043 2.192954 7.794455 7.839152 6.574621 2.488118 2.485850 4.256542 5.017491 5.712012 7.412113 7.264147 1.784918 0.000000 4.839578 4.078694 5.492462 3.542997 4.783969 5.977903 3.961237 2.176563 4.205372 7.004598 3.501520 1.107725 5.437179 6.944466 2.191862 8.055292 8.883140 8.211566 5.023378 4.139560 2.463545 2.503047 6.254319 7.647197 6.622147 3.821441 4.354270 0.000000 4.640703 2.441346 4.295092 2.895821 4.366824 5.147170 3.390724 2.168564 2.927640 6.233933 2.808553 1.104595 5.375225 6.090082 2.172817 7.488061 8.198773 7.426682 4.245103 4.033234 3.079335 2.452449 4.893221 6.662362 5.963299 2.621038 3.820692 1.786508 0.000000 2.620678 5.835359 4.248401 3.576048 2.173275 2.922397 4.046308 4.310301 4.591521 3.358566 5.553853 5.739392 1.102800 3.178374 6.012914 3.033378 3.588809 3.482512 4.101510 3.686501 3.945258 4.590756 5.103207 4.401879 3.622136 6.127095 6.075097 6.344115 6.319767 0.000000 3.422632 5.237989 3.930319 2.968753 2.205870 2.900292 2.749363 3.999935 4.063505 4.008958 4.247814 5.132213 1.101268 2.641698 4.987017 4.037085 4.098017 3.286775 2.612813 2.320158 3.740240 4.653114 4.827029 4.855462 4.502570 4.893056 4.562690 5.904404 5.718107 1.780763 0.000000 2.759940 5.372127 4.491142 2.850583 2.184067 3.598074 3.093259 3.156540 4.278684 4.485846 4.402108 4.420662 1.107316 4.013067 4.565678 4.618248 5.191706 4.737223 3.562566 2.441980 2.500382 3.710740 5.489772 5.504253 4.554555 5.178092 4.912121 4.918092 5.209132 1.789620 1.788225 0.000000 4.376097 4.314202 2.682592 3.331723 3.023152 2.243658 3.069705 4.876316 3.328539 3.502523 4.268632 5.722133 3.297487 1.098145 5.553296 3.985337 3.528926 2.126605 2.147840 3.547358 5.227489 5.410502 3.143062 3.732454 4.368735 4.325182 4.561976 6.756607 5.824326 3.789275 2.716497 4.226438 0.000000 5.365765 4.700938 5.671377 3.448204 4.675248 5.888025 2.812838 2.865731 4.515838 7.237068 2.182053 2.188084 4.773130 6.332326 1.111169 8.037968 8.492241 7.537932 3.805173 2.584032 2.709828 3.868519 6.541420 7.933562 7.205817 3.092163 2.506555 2.505675 3.092976 5.823584 4.808185 4.197563 5.869617 0.000000 6.237341 4.258608 5.868978 4.054166 5.566917 6.496297 3.507046 3.522459 4.561089 7.859434 2.190169 2.186196 6.038197 6.991099 1.106783 8.897803 9.333539 8.298290 4.350056 3.786682 3.863622 4.336897 6.551918 8.365215 7.809689 2.503429 2.539899 2.543257 2.488078 7.117186 6.044216 5.661062 6.418163 1.781898 0.000000 4.057054 6.838403 4.645382 5.777118 4.326710 3.530446 6.730017 6.695407 5.759095 2.178908 8.152225 8.144955 4.633886 3.933900 8.804502 1.106350 2.188646 3.473371 6.472503 6.917614 6.834137 6.437990 4.810363 2.519388 2.497569 8.250838 8.844850 8.819422 8.266516 3.920444 5.099317 5.522929 5.031563 8.995327 9.831076 0.000000 3.030969 6.311744 4.239291 4.680433 3.101164 2.835076 5.490639 5.556957 5.097523 2.176198 6.990892 7.051964 3.005529 3.203103 7.574730 1.105631 2.189266 2.977774 5.334406 5.470952 5.492444 5.490845 4.759694 3.084489 2.532998 7.290805 7.622048 7.701017 7.373055 2.173742 3.529419 3.852035 4.227582 7.607693 8.650871 1.771162 0.000000 0.990424 4.578168 3.866098 2.715503 2.024872 3.318155 3.992153 2.489411 3.635395 3.661085 5.077157 4.005287 2.601234 4.541434 4.945112 4.259161 5.429723 5.373449 4.607876 3.952500 2.306493 2.179603 4.743430 4.646632 3.130167 5.489881 5.974636 4.335959 4.500582 2.853232 3.650494 2.494734 5.046236 4.956524 5.965578 4.862126 3.691601 0.000000 5.392907 7.037397 4.701619 6.208159 4.978845 3.707853 6.714699 7.510374 5.999702 2.979444 8.091512 8.785764 5.167473 3.189199 9.109162 2.192651 1.111377 2.145890 6.082766 7.000348 7.753738 7.528943 4.655360 2.773350 3.927754 8.094870 8.567964 9.660358 8.833190 4.671557 5.123176 6.245097 4.103134 9.366381 10.076776 2.417615 3.082255 6.282822 0.000000 5.210766 7.570535 5.289392 6.154622 4.752432 3.958205 6.513573 7.362160 6.385692 3.497856 8.009366 8.722795 4.415241 3.319799 8.936674 2.197868 1.108641 2.159890 5.960894 6.514382 7.350749 7.498804 5.563680 3.829207 4.351888 8.251422 8.399260 9.526981 8.988705 3.701048 4.323856 5.401866 4.211176 8.982912 9.973334 2.642179 2.431416 5.927245 1.766527 0.000000 5.599128 6.538930 4.479289 5.440377 4.547189 3.538211 5.317433 6.914960 5.489359 3.936291 6.623150 7.974363 4.363353 2.121300 7.856732 3.541344 2.240115 1.099650 4.442816 5.501993 7.082171 7.315625 4.684882 4.023147 5.008896 6.750253 6.808198 8.946518 8.139668 4.244916 3.772654 5.407015 2.431101 8.023628 8.771680 4.387623 3.926810 6.346394 2.622618 2.525126 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8941495 0.2833516 0.2815107</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= 222 222 222 222 222 MxSgAt= 41 MxSgA2= 41.</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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= 11935 NPrTT= 59787 LenC2= 11127 LenP2D= 36812.</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= 226 RedAO= T EigKep= 1.22D-03 NBF= 226</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226</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= 221 222 222 222 222 MxSgAt= 41 MxSgA2= 41.</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">-789.093586254788</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-789.127415416303</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.033829161515</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-789.418895082090</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.291479665787</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-789.314580870844</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.104314211246</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-789.530103475928</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.215522605084</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-789.541738154447</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.011634678519</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-789.542772882292</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001034727844</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-789.542849131196</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000076248905</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-789.542856769099</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007637903</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-789.543156908039</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000300138940</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-789.543157393478</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000485439</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-789.543157391490</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000001989</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-789.543157727394</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000335904</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-789.543157769423</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000042030</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-789.543157770567</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001144</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-789.543157770797</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000230</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-789.543157770869</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000072</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-789.543157770829</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000040</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">-789.543157771</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.861985666139e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.824286992231e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.756182435552e+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=335022726.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      174572 IEndB=      174572 NGot=   939524096 MDV=   610349799</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   610349799 LenY=   610298282</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=  25651 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">1.07450015e+00 9.35624594e-02 -1.34778157e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="41">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="41">8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008676222 0.020809372 0.010480277</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.057786625 -0.008920139 0.048698106</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004804066 0.010392085 -0.028200612</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008249238 -0.001002765 0.002046854</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003318191 -0.003616083 0.004006098</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003792960 -0.004053514 0.010065523</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001155181 -0.007315578 -0.002599065</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001781731 0.007253560 0.005525554</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.062656156 0.005136455 -0.029550051</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002114933 0.010783230 0.003101886</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002636212 -0.007955949 0.003929884</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006801000 0.002870689 0.007524917</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005858519 -0.007678782 -0.006202158</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013627835 0.002977025 0.005353106</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007099093 -0.002076737 0.002158246</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004408535 0.006348710 -0.002289409</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009340621 0.005305438 -0.001358351</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.018442750 -0.007661834 -0.006043893</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000232051 -0.000642566 -0.000584029</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000495307 0.001167333 -0.000720608</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000679866 0.000272964 -0.004724809</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000742913 -0.002738172 -0.001731784</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000322834 -0.002955155 0.009571100</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001332789 -0.004905939 0.000526280</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000924413 -0.007582026 -0.001732943</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000327485 0.001639083 -0.003235076</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000030853 -0.001520536 -0.002222419</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000891969 0.002329661 -0.001879490</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000864212 0.000538172 -0.006247821</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000402460 0.000753643 -0.000403694</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000724827 -0.002730452 -0.000541840</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006592285 0.004376311 -0.003316699</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001360730 -0.005535383 -0.000883447</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001172259 0.000682078 -0.003564235</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000757267 -0.000356316 0.000359181</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000758692 0.000246500 0.000228785</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001888297 -0.000432564 0.003525959</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006647681 0.003915788 -0.008266764</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000635380 0.000047695 -0.000390705</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000667655 -0.001159336 0.000021287</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001456760 -0.007005964 -0.000433141</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.062656156</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.010871687</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-789.555238820848</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-789.555382151588</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000143330740</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-789.555373445884</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000008705704</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-789.555384389051</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010943167</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-789.555578473422</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000194084370</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-789.555578886722</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000413300</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-789.555578946401</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000059679</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-789.555579217531</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000271130</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-789.555579268370</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000050839</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-789.555579271567</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003197</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-789.555579271692</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000125</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-789.555579271730</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000038</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-789.555579271766</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000036</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-789.555579272</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">13</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.854907459298e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.785556723710e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.737193724021e+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=335022726.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      174572 IEndB=      174572 NGot=   939524096 MDV=   610349799</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   610349799 LenY=   610298282</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=  25651 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">
                  <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="226">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="226">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="226">-18.761695 -18.721489 -14.014791 -9.985735 -9.970428 -9.955967 -9.919051 -9.907700 -9.902943 -9.901417 -9.896371 -9.894930 -9.894352 -9.892234 -9.890438 -9.881091 -9.880970 -9.877404 -0.939835 -0.928704 -0.850154 -0.755421 -0.752580 -0.702156 -0.676533 -0.673779 -0.664996 -0.648229 -0.602118 -0.572169 -0.548884 -0.541194 -0.522377 -0.519933 -0.480270 -0.467570 -0.457305 -0.446671 -0.424708 -0.417607 -0.402096 -0.394864 -0.388196 -0.382203 -0.374514 -0.368188 -0.358200 -0.354783 -0.351261 -0.345803 -0.342790 -0.330715 -0.325528 -0.320663 -0.314909 -0.313574 -0.297609 -0.292009 -0.287417 -0.283186 -0.271193 -0.269377 -0.257581 -0.253271 -0.230088 -0.221850 -0.203578 -0.185117 -0.030507 -0.008444 0.036810 0.070955 0.075461 0.080147 0.087600 0.102220 0.104665 0.109127 0.113564 0.116700 0.119411 0.123657 0.128425 0.132026 0.143679 0.147378 0.151240 0.158984 0.163404 0.169325 0.172529 0.175746 0.180541 0.182016 0.188961 0.189948 0.196602 0.200771 0.205940 0.208644 0.209768 0.222650 0.226191 0.228408 0.235814 0.242710 0.245186 0.255487 0.259560 0.274273 0.278504 0.279445 0.289939 0.292299 0.299873 0.305823 0.317392 0.325466 0.336536 0.343688 0.353396 0.361977 0.367232 0.367872 0.372106 0.377858 0.386034 0.399976 0.402488 0.405608 0.416010 0.432008 0.437149 0.447264 0.449367 0.454564 0.465387 0.468406 0.475339 0.493215 0.505193 0.510672 0.528511 0.529388 0.536031 0.544126 0.558549 0.565308 0.589885 0.597928 0.625224 0.627252 0.644556 0.651003 0.681732 0.701338 0.725491 0.745329 0.760887 0.777400 0.817824 0.819539 0.842346 0.858396 0.871090 0.877958 0.888405 0.897658 0.903929 0.929936 0.949650 0.953619 0.978709 0.986063 0.995344 1.008942 1.013857 1.031170 1.038642 1.080075 1.091903 1.094865 1.119914 1.130141 1.132121 1.147497 1.152560 1.166265 1.171935 1.182450 1.195872 1.202018 1.220611 1.240031 1.249083 1.269275 1.287575 1.307953 1.338221 1.381778 1.402868 1.437197 1.448727 1.517596 1.564750 1.575205 1.789181 1.834560 22.396463 22.459381 22.538416 22.570686 22.589682 22.610053 22.638016 22.645771 22.656810 22.687852 22.692896 22.699166 22.719145 22.728161 22.757271 31.545005 41.571812 41.607430</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="226">29.117062 29.117220 22.043775 15.956122 15.960417 15.959033 15.957179 15.956314 15.957716 15.954675 15.956840 15.957937 15.957219 15.954622 15.956534 15.958772 15.957310 15.957613 2.341884 2.547117 2.046623 1.375984 1.478495 1.523258 1.524541 1.511068 1.404692 1.477412 1.395000 1.613566 1.364108 1.384700 1.592542 1.408856 1.276928 1.419954 1.130377 1.318314 1.197508 1.051805 1.136270 1.046158 1.299068 1.122951 1.367199 1.344950 1.343716 1.229916 1.150972 1.249696 1.571300 1.353340 1.255751 1.292643 1.414507 1.546737 1.485891 1.365058 1.516360 1.272485 1.182224 1.472376 1.465779 1.420222 1.887132 1.683794 1.946052 2.301733 1.530636 2.084895 1.522858 1.250589 1.272347 1.417275 1.373201 1.449887 1.140660 1.092179 1.144497 1.130094 1.108211 1.296120 1.281828 1.151641 1.360112 1.312083 1.340393 1.292535 1.287654 1.380504 1.329428 1.236800 1.250855 1.442766 1.302349 1.433877 1.258590 1.431125 1.441410 1.416520 1.556780 1.357718 1.463607 1.330759 1.532526 1.351787 1.341922 1.300243 1.546089 1.540618 1.437494 1.511515 1.700901 1.519737 1.528885 1.509480 1.610159 1.812801 1.952341 1.728926 1.730457 1.918754 1.770764 1.687337 1.654188 1.561717 1.863985 2.269289 1.889726 2.242816 2.011882 2.338575 1.896761 2.476298 2.488799 2.207465 2.672343 2.016479 2.278647 2.323586 2.406421 2.272946 2.064689 2.114922 2.464749 2.422354 2.054579 2.094166 2.192035 1.968222 1.945653 2.462049 2.098095 2.178661 2.208193 2.013650 1.807547 1.924479 2.131095 2.379172 2.709694 2.634048 2.753356 2.783818 2.805023 2.842783 2.621110 2.924010 3.001746 2.846364 2.826743 2.994658 2.947278 2.970238 3.009748 3.033744 3.016968 3.062243 2.966845 2.802158 2.809277 2.722571 2.821496 2.762271 2.788934 2.725438 2.760761 2.715350 2.725283 2.701822 2.759107 2.792995 2.804201 2.781870 2.774304 2.873850 2.827851 2.973357 2.928343 2.906671 2.935828 2.946912 3.220506 3.090364 3.180071 3.932932 5.231896 5.172441 57.412783 57.407985 57.408993 57.409429 57.411530 57.407224 57.404980 57.396350 57.396453 57.382775 57.376061 57.384125 57.404128 57.390791 57.398360 80.073120 105.843757 105.841557</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">7.854907459298D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT3179.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-03-30T15:27:04.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="41">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="41">O O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="41">-0.447184 -0.229121 -0.451007 0.256966 0.112402 0.355918 -0.474371 -0.558899 0.097803 -0.523649 -0.425599 -0.434767 -0.818161 -0.231027 -0.398628 -0.446996 -0.438636 -0.217423 0.207740 0.213760 0.193474 0.244672 0.292552 0.192454 0.274224 0.244652 0.192714 0.189998 0.264390 0.240800 0.261492 0.217147 0.242018 0.182514 0.205836 0.210171 0.216889 0.346888 0.216446 0.214042 0.207506</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">10  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">11  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">12  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">13  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">14  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">39  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">40  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">41  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </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="226">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="226">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  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  H  1S|2S|20  H  1S|2S|21  H  1S|2S|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</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="226">1.13235 0.85940 0.94227 0.93706 1.22561 0.97556 1.23722 0.44130 0.26413 0.43983 1.13250 0.85919 0.96987 0.85999 1.16995 1.05528 1.15754 0.34926 0.39172 0.32636 1.15919 0.83101 0.82289 0.74858 0.96610 1.15885 0.98148 0.10150 0.47048 0.18933 1.17435 0.81383 0.71618 0.58666 0.86016 0.86801 0.85326 -0.08030 -0.04173 -0.00669 1.17456 0.81373 0.73405 0.59527 0.87581 0.69911 0.89395 0.05351 -0.03830 0.09956 1.17442 0.81380 0.73222 0.55495 0.85949 0.89156 0.79282 -0.10364 -0.03521 -0.03713 1.17430 0.81409 0.72048 0.67356 0.88937 0.86953 0.89573 0.11188 0.12906 0.18526 1.17429 0.81415 0.71885 0.67487 0.86520 0.88539 0.90636 0.10606 0.19702 0.20763 1.17457 0.81393 0.78937 0.25199 0.84128 0.73335 0.90186 0.07225 0.18214 0.14226 1.17427 0.81416 0.72182 0.66694 0.86049 0.92812 0.87916 0.09291 0.22327 0.14569 1.17427 0.81422 0.72001 0.64844 0.84367 0.88733 0.93093 0.05421 0.13636 0.20452 1.17427 0.81421 0.72029 0.64994 0.85252 0.87952 0.92977 0.10525 0.09636 0.20534 1.17421 0.81420 0.72309 0.71390 0.92287 0.93374 0.86870 0.23159 0.25355 0.15320 1.17443 0.81400 0.75149 0.50383 0.92850 0.88305 0.78212 0.05263 0.10013 0.23608 1.17431 0.81427 0.72337 0.62569 0.89554 0.86146 0.89580 0.15244 0.07206 0.17593 1.17428 0.81424 0.72211 0.63560 0.88687 0.87180 0.90182 0.14918 0.11248 0.17230 1.17427 0.81425 0.72474 0.64528 0.89221 0.86328 0.91729 0.15871 0.05535 0.19800 1.17446 0.81412 0.75187 0.54488 0.91084 0.90603 0.75954 0.02003 0.08404 0.23787 0.51813 0.27432 0.51525 0.27577 0.51372 0.30071 0.51326 0.25306 0.49145 0.20841 0.51320 0.30561 0.50947 0.21654 0.51090 0.24567 0.51484 0.29571 0.51519 0.29805 0.50884 0.22844 0.51002 0.24924 0.51095 0.23576 0.51071 0.28091 0.51637 0.25389 0.51402 0.30924 0.51528 0.27814 0.51456 0.27558 0.51586 0.26342 0.48722 0.16501 0.50953 0.27429 0.51170 0.27084 0.51557 0.28306</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="41">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="41">O O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="41">-0.454730 -0.271651 -0.429391 0.256271 0.098742 0.356717 -0.463265 -0.549818 0.097012 -0.506834 -0.413962 -0.427492 -0.789046 -0.226261 -0.390859 -0.440679 -0.443371 -0.203690 0.207548 0.208980 0.185571 0.233688 0.300136 0.181189 0.273988 0.243433 0.189457 0.186764 0.262714 0.240738 0.253286 0.208386 0.229743 0.176739 0.206579 0.209868 0.220720 0.347774 0.216180 0.217460 0.201364</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.07530671e+00 -8.41670144e-02 -1.36200659e+00</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">2.7332 -0.2139 -3.4619</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.4159</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-105.7562 -107.4287 -113.1219</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-3.7377 8.9756 -1.6966</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">3.0127 1.3402 -4.3530 -3.7377 8.9756 -1.6966</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">40.4667 0.4089 8.2320 -4.3721 -1.0236 -5.6456 25.1868 4.4729 -2.0635 1.0510</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4148.1465 -856.6739 -884.6832 -19.4683 -4.0728 -36.6901 -7.8036 60.6838 -12.7219 -850.7452 -886.1140 -286.9781 12.0711 -4.4071 -10.8730</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">-789.5555793</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">2.687E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.415E-4</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">2.2398905,0.9964393,-3.2363299,-2.7788666,6.6731378,-1.2613967</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C15H23N1O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">1.0753067 -0.084167 -1.3620066</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="0.44965112"
                        y3="2.10746509"
                        z3="-0.33199714">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000164982 -0.000054816 0.000026792</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000207825 0.000242512 0.000191327</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000001920 0.000275049 -0.000713386</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000228732 -0.000179807 -0.000244270</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000079460 0.000442089 0.000045658</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000069946 -0.000001933 0.000484320</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000080695 0.000013415 0.000026600</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000177207 0.000158716 0.000103800</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000340362 -0.000642869 0.000074535</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000022746 0.000127237 0.000007597</array>
                     </property>
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a23" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a12 a29" order="S"/>
                  <bond atomRefs2="a13 a32" order="S"/>
                  <bond atomRefs2="a13 a30" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a33" order="S"/>
                  <bond atomRefs2="a15 a34" order="S"/>
                  <bond atomRefs2="a15 a35" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a36" order="S"/>
                  <bond atomRefs2="a16 a37" order="S"/>
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                  <bond atomRefs2="a17 a40" order="S"/>
                  <bond atomRefs2="a18 a41" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">226.16599999999988</scalar>
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               <formula convention="iupac:inchi"
                        inline="InChI=1S/C15H23NO2/c1-13(18)14(8-4-2-5-9-14)12(17)16-15(13)10-6-3-7-11-15/h6,10,16,18H,2-5,7-9,11H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,15,17,11,12,18,16,7,8,14,10,9,5,4,6,3,2,1/E:(4,5)(8,9)/CRV:6.3,10.3,12.3,17.1/rA:41OO1NCCCCCC3CCCCC3CCCC3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s3s5;s4;s4;s2s3s4;s6;s7;s8;s5;s6;s11s12;s10;s16;s14s17;s7;s7;s8;s8;s3;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s15;s15;s16;s16;s1;s17;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
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            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2024</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000283090</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">30-Mar-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">117</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C15H23NO2)]</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">
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                  <atom elementType="H"
                        id="a39"
                        x3="4.96053"
                        y3="-0.74439"
                        z3="0.44411"/>
                  <atom elementType="H"
                        id="a40"
                        x3="4.85207"
                        y3="-0.50563"
                        z3="-1.30284"/>
                  <atom elementType="H"
                        id="a41"
                        x3="3.50254"
                        y3="-2.56739"
                        z3="-0.75132"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a38" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a23" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a12 a29" order="S"/>
                  <bond atomRefs2="a13 a32" order="S"/>
                  <bond atomRefs2="a13 a30" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a33" order="S"/>
                  <bond atomRefs2="a15 a34" order="S"/>
                  <bond atomRefs2="a15 a35" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a36" order="S"/>
                  <bond atomRefs2="a16 a37" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a39" order="S"/>
                  <bond atomRefs2="a17 a40" order="S"/>
                  <bond atomRefs2="a18 a41" order="S"/>
               </bondArray>
               <formula concise="C15H23NO2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">226.16599999999988</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/C15H23NO2/c1-13(18)14(8-4-2-5-9-14)12(17)16-15(13)10-6-3-7-11-15/h6,10,16,18H,2-5,7-9,11H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,15,17,11,12,18,16,7,8,14,10,9,5,4,6,3,2,1/E:(4,5)(8,9)/CRV:6.3,10.3,12.3,17.1/rA:41OO1NCCCCCC3CCCCC3CCCC3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s3s5;s4;s4;s2s3s4;s6;s7;s8;s5;s6;s11s12;s10;s16;s14s17;s7;s7;s8;s8;s3;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s15;s15;s16;s16;s1;s17;s17;s18;/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-29910.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=000283090-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">000283090</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="41">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="41">16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="41">15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="41">0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="41">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000669 0.000191 0.082806 0.026971</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">NO YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-4.345526e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1473.3166511887</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">226</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">524</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">226</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">68</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">68</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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="0.449651"
                                 y3="2.107465"
                                 z3="-0.331997">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.819368"
                                 y3="-0.26003"
                                 z3="2.267114">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="0.418567"
                                 y3="-0.299444"
                                 z3="1.57452">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.150979"
                                 y3="0.18205"
                                 z3="-0.132433">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.297526"
                                 y3="0.654656"
                                 z3="-0.598943">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.319877"
                                 y3="-0.042005"
                                 z3="0.422282">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.615985"
                                 y3="-1.130371"
                                 z3="-0.854982">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.225821"
                                 y3="1.285726"
                                 z3="-0.356329">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.935514"
                                 y3="-0.130185"
                                 z3="1.36923">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.493879"
                                 y3="0.867422"
                                 z3="0.885463">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.038867"
                                 y3="-1.576414"
                                 z3="-0.444674">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.669089"
                                 y3="0.840241"
                                 z3="-0.012254">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.603892"
                                 y3="0.409279"
                                 z3="-2.084035">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.880138"
                                 y3="-1.366214"
                                 z3="-0.099487">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.066808"
                                 y3="-0.461911"
                                 z3="-0.740868">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.651176"
                                 y3="0.9166"
                                 z3="-0.134189">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.250203"
                                 y3="-0.490087"
                                 z3="-0.371928">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.182334"
                                 y3="-1.564554"
                                 z3="-0.433489">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.896445"
                                 y3="-1.950175"
                                 z3="-0.670317">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.615701"
                                 y3="-0.941077"
                                 z3="-1.947407">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.193646"
                                 y3="1.586162"
                                 z3="-1.428518">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.976552"
                                 y3="2.175303"
                                 z3="0.251053">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.784122"
                                 y3="-0.558208"
                                 z3="2.492362">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.880677"
                                 y3="0.448013"
                                 z3="1.838339">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.107519"
                                 y3="1.876423"
                                 z3="1.091363">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.060891"
                                 y3="-1.815494"
                                 z3="0.635001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.300951"
                                 y3="-2.500951"
                                 z3="-0.995475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.368684"
                                 y3="1.658254"
                                 z3="-0.273933">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.734199"
                                 y3="0.678461"
                                 z3="1.078488">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.574845"
                                 y3="0.862447"
                                 z3="-2.344912">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.65537"
                                 y3="-0.662515"
                                 z3="-2.331822">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-0.174976"
                                 y3="0.872908"
                                 z3="-2.720088">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="1.173409"
                                 y3="-2.204793"
                                 z3="-0.15642">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-4.112212"
                                 y3="-0.28351"
                                 z3="-1.836682">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-5.078709"
                                 y3="-0.779256"
                                 z3="-0.424139">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="4.436177"
                                 y3="1.605942"
                                 z3="0.229942">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="3.282603"
                                 y3="1.338842"
                                 z3="-1.087229">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-0.184214"
                                 y3="2.595702"
                                 z3="-0.915761">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="4.960531"
                                 y3="-0.744387"
                                 z3="0.444114">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="4.852072"
                                 y3="-0.505626"
                                 z3="-1.30284">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="3.502544"
                                 y3="-2.567388"
                                 z3="-0.751323">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a38" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a15 a35" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                           <bond atomRefs2="a16 a37" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a39" order="S"/>
                           <bond atomRefs2="a17 a40" order="S"/>
                           <bond atomRefs2="a18 a41" order="S"/>
                        </bondArray>
                        <formula concise="C15H23NO2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">226.16599999999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H23NO2/c1-13(18)14(8-4-2-5-9-14)12(17)16-15(13)10-6-3-7-11-15/h6,10,16,18H,2-5,7-9,11H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,15,17,11,12,18,16,7,8,14,10,9,5,4,6,3,2,1/E:(4,5)(8,9)/CRV:6.3,10.3,12.3,17.1/rA:41OO1NCCCCCC3CCCCC3CCCC3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s3s5;s4;s4;s2s3s4;s6;s7;s8;s5;s6;s11s12;s10;s16;s14s17;s7;s7;s8;s8;s3;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s15;s15;s16;s16;s1;s17;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="861">0.000000 4.184359 0.000000 3.070665 2.342988 0.000000 2.511785 2.529823 2.368333 0.000000 1.484943 3.678610 2.376741 1.593473 0.000000 2.438535 3.647711 1.485358 2.542251 1.604194 0.000000 3.876074 3.247513 3.276022 1.568680 2.629335 3.381602 0.000000 2.798928 3.071973 3.637819 1.556764 2.612354 3.865369 2.541275 0.000000 3.133677 1.266591 1.379974 1.548841 2.451544 2.447708 2.531903 2.578226 0.000000 2.683055 4.667355 2.478567 3.845886 2.659454 1.555595 4.889919 4.898224 3.604162 0.000000 5.074783 3.251744 4.202576 2.598810 4.016589 4.701561 1.546577 2.976692 3.131441 6.192970 0.000000 4.321124 3.134898 4.530526 2.605482 4.014060 5.084974 2.967952 1.549150 3.212889 6.228066 2.534638 0.000000 2.444844 5.025203 3.731174 2.634380 1.536089 2.645358 2.967987 3.429344 3.819140 3.549629 4.460961 4.768267 0.000000 3.763881 4.528884 2.465053 3.403803 2.614963 1.529596 3.584588 4.894656 3.407755 2.517128 4.935580 5.972434 2.952899 0.000000 5.212223 3.760279 5.050347 3.047448 4.507136 5.526809 2.542911 2.567360 3.790456 6.888737 1.544833 1.544234 4.937460 6.049405 0.000000 3.421557 6.089135 3.853338 4.858010 3.395818 2.581383 5.696720 5.892766 4.939003 1.543193 7.146201 7.321679 3.653110 2.889467 7.863563 0.000000 4.603593 6.622474 4.301911 5.448109 4.121362 3.068934 5.920766 6.715106 5.482045 2.551183 7.369935 8.038304 4.127439 2.541462 8.325238 1.547295 0.000000 4.578382 5.831986 3.642940 4.681758 3.643403 2.553281 4.836325 6.113771 4.718462 2.850984 6.221222 7.273409 3.642620 1.358900 7.338962 2.542738 1.516118 0.000000 4.288459 3.512389 3.081146 2.213705 2.866323 3.122014 1.106308 3.512390 2.733796 4.674784 2.186455 3.988361 3.133151 2.894179 3.503014 5.402471 5.358067 4.103807 0.000000 4.021049 4.274049 4.117512 2.184379 2.832871 3.878321 1.108704 2.804002 3.481419 5.308905 2.165008 3.336812 2.601677 3.976989 2.773673 5.871858 6.090514 5.069695 1.779485 0.000000 2.908803 4.148036 4.404248 2.176814 2.786007 4.291996 2.835875 1.113951 3.515130 5.276740 3.418221 2.176955 3.104992 5.203707 2.859406 6.023748 6.852035 6.310171 3.842301 2.643899 0.000000 2.496199 3.165447 3.689517 2.191276 2.864663 3.976458 3.504398 1.105620 2.765747 4.700828 3.960799 2.171728 3.902585 5.247788 3.508272 5.779625 6.801830 6.408528 4.362926 3.830831 1.793091 0.000000 3.898036 2.630172 1.021285 3.343972 3.356186 2.199711 4.158437 4.535955 2.098041 2.745508 4.927288 5.297155 4.681017 2.927765 5.830486 4.158585 4.496945 3.914685 3.842449 5.061352 5.370170 4.485183 0.000000 3.657052 4.772378 2.586557 4.495434 3.557487 2.163662 5.474052 5.620912 3.888147 1.110626 6.659689 6.817475 4.535446 2.836841 7.466446 2.168896 2.764220 3.050021 5.129455 6.039773 6.141375 5.394041 2.415734 0.000000 2.197239 4.622474 2.796497 3.871225 2.761507 2.179086 5.166580 4.606796 3.655644 1.099887 6.384887 5.971670 3.807435 3.461867 6.851802 2.192285 3.511792 3.914170 5.173990 5.570888 4.993403 4.180321 3.105094 1.787764 0.000000 5.352438 2.573838 3.909953 2.868257 4.347784 4.730924 2.185680 3.361197 2.810086 6.173835 1.106048 2.800316 5.076752 5.015485 2.176481 7.287512 7.498180 6.338967 2.531170 3.085775 4.072037 4.153272 4.451369 6.470990 6.367965 0.000000 5.978689 4.226263 5.028551 3.544815 4.802513 5.422961 2.176543 3.987899 4.099714 6.961603 1.107627 3.502258 4.990210 5.379043 2.192954 7.794456 7.839152 6.574622 2.488118 2.485850 4.256541 5.017491 5.712012 7.412113 7.264148 1.784918 0.000000 4.839578 4.078694 5.492461 3.542997 4.783969 5.977903 3.961237 2.176563 4.205372 7.004597 3.501520 1.107725 5.437179 6.944466 2.191862 8.055292 8.883141 8.211566 5.023378 4.139559 2.463545 2.503047 6.254319 7.647196 6.622147 3.821441 4.354269 0.000000 4.640703 2.441347 4.295092 2.895821 4.366824 5.147170 3.390724 2.168565 2.927640 6.233933 2.808553 1.104595 5.375225 6.090082 2.172817 7.488061 8.198773 7.426683 4.245102 4.033234 3.079335 2.452449 4.893221 6.662362 5.963300 2.621037 3.820692 1.786507 0.000000 2.620679 5.835359 4.248402 3.576048 2.173276 2.922397 4.046308 4.310300 4.591522 3.358567 5.553853 5.739393 1.102800 3.178375 6.012914 3.033378 3.588810 3.482512 4.101510 3.686501 3.945259 4.590757 5.103207 4.401879 3.622137 6.127095 6.075098 6.344115 6.319768 0.000000 3.422632 5.237990 3.930319 2.968754 2.205870 2.900292 2.749363 3.999935 4.063505 4.008958 4.247814 5.132214 1.101268 2.641698 4.987017 4.037084 4.098017 3.286775 2.612814 2.320158 3.740240 4.653114 4.827029 4.855462 4.502570 4.893056 4.562691 5.904405 5.718107 1.780762 0.000000 2.759940 5.372128 4.491142 2.850583 2.184067 3.598075 3.093259 3.156539 4.278684 4.485846 4.402108 4.420663 1.107317 4.013067 4.565677 4.618249 5.191707 4.737223 3.562566 2.441980 2.500383 3.710740 5.489772 5.504254 4.554556 5.178092 4.912121 4.918092 5.209132 1.789620 1.788225 0.000000 4.376097 4.314201 2.682591 3.331722 3.023152 2.243658 3.069705 4.876315 3.328538 3.502523 4.268632 5.722133 3.297487 1.098145 5.553296 3.985338 3.528926 2.126606 2.147840 3.547358 5.227488 5.410502 3.143061 3.732453 4.368735 4.325182 4.561975 6.756607 5.824326 3.789276 2.716498 4.226438 0.000000 5.365765 4.700939 5.671376 3.448204 4.675248 5.888025 2.812838 2.865732 4.515838 7.237068 2.182053 2.188084 4.773131 6.332326 1.111169 8.037969 8.492241 7.537932 3.805172 2.584032 2.709828 3.868519 6.541419 7.933562 7.205818 3.092162 2.506555 2.505676 3.092976 5.823584 4.808185 4.197563 5.869617 0.000000 6.237340 4.258608 5.868978 4.054166 5.566917 6.496297 3.507045 3.522459 4.561089 7.859433 2.190168 2.186195 6.038197 6.991099 1.106783 8.897803 9.333539 8.298290 4.350056 3.786681 3.863621 4.336898 6.551918 8.365215 7.809690 2.503429 2.539898 2.543256 2.488078 7.117186 6.044216 5.661062 6.418162 1.781897 0.000000 4.057054 6.838404 4.645382 5.777118 4.326711 3.530446 6.730017 6.695407 5.759095 2.178908 8.152225 8.144955 4.633886 3.933900 8.804501 1.106350 2.188646 3.473371 6.472503 6.917614 6.834137 6.437990 4.810363 2.519389 2.497570 8.250838 8.844850 8.819422 8.266517 3.920444 5.099317 5.522929 5.031564 8.995328 9.831076 0.000000 3.030969 6.311744 4.239291 4.680433 3.101164 2.835076 5.490639 5.556957 5.097523 2.176198 6.990892 7.051964 3.005529 3.203103 7.574729 1.105631 2.189266 2.977774 5.334406 5.470952 5.492445 5.490845 4.759693 3.084488 2.532998 7.290804 7.622048 7.701017 7.373055 2.173742 3.529418 3.852035 4.227582 7.607693 8.650871 1.771162 0.000000 0.990424 4.578169 3.866098 2.715502 2.024872 3.318154 3.992153 2.489410 3.635395 3.661085 5.077157 4.005287 2.601234 4.541435 4.945111 4.259161 5.429724 5.373450 4.607875 3.952500 2.306493 2.179602 4.743430 4.646632 3.130168 5.489880 5.974636 4.335959 4.500582 2.853232 3.650494 2.494735 5.046235 4.956524 5.965578 4.862126 3.691601 0.000000 5.392907 7.037397 4.701620 6.208160 4.978846 3.707854 6.714700 7.510374 5.999703 2.979444 8.091513 8.785765 5.167474 3.189199 9.109162 2.192652 1.111377 2.145890 6.082767 7.000349 7.753738 7.528943 4.655360 2.773351 3.927754 8.094870 8.567965 9.660359 8.833191 4.671558 5.123176 6.245098 4.103135 9.366382 10.076776 2.417615 3.082255 6.282822 0.000000 5.210767 7.570535 5.289393 6.154622 4.752432 3.958206 6.513574 7.362160 6.385692 3.497857 8.009367 8.722795 4.415241 3.319798 8.936674 2.197868 1.108641 2.159890 5.960894 6.514382 7.350749 7.498805 5.563680 3.829208 4.351889 8.251422 8.399261 9.526981 8.988706 3.701048 4.323855 5.401866 4.211177 8.982912 9.973334 2.642179 2.431416 5.927246 1.766527 0.000000 5.599129 6.538930 4.479289 5.440378 4.547189 3.538212 5.317434 6.914960 5.489359 3.936292 6.623150 7.974364 4.363353 2.121299 7.856732 3.541344 2.240115 1.099649 4.442816 5.501994 7.082171 7.315625 4.684882 4.023147 5.008896 6.750253 6.808199 8.946518 8.139668 4.244917 3.772654 5.407016 2.431102 8.023628 8.771680 4.387623 3.926810 6.346394 2.622619 2.525126 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C15H23NO2</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="0.489001"
                                 y3="2.096285"
                                 z3="0.103151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.804828"
                                 y3="-0.689612"
                                 z3="2.221166">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="0.433368"
                                 y3="-0.621292"
                                 z3="1.53167">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.129801"
                                 y3="0.182306"
                                 z3="-0.055696">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.323558"
                                 y3="0.7194"
                                 z3="-0.427765">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.338263"
                                 y3="-0.163685"
                                 z3="0.446291">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.606317"
                                 y3="-0.96942"
                                 z3="-1.008175">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.194023"
                                 y3="1.318404"
                                 z3="-0.070868">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.918851"
                                 y3="-0.404267"
                                 z3="1.362168">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.520242"
                                 y3="0.63332"
                                 z3="1.068853">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.033745"
                                 y3="-1.470257"
                                 z3="-0.686444">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.641761"
                                 y3="0.830556"
                                 z3="0.18589">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.629176"
                                 y3="0.750036"
                                 z3="-1.932832">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.886646"
                                 y3="-1.373763"
                                 z3="-0.311766">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.050891"
                                 y3="-0.31059"
                                 z3="-0.770697">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.679022"
                                 y3="0.859342"
                                 z3="0.075078">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.265099"
                                 y3="-0.48468"
                                 z3="-0.419129">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.187279"
                                 y3="-1.519143"
                                 z3="-0.677594">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.894681"
                                 y3="-1.81596"
                                 z3="-0.978811">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.603109"
                                 y3="-0.581372"
                                 z3="-2.046748">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.157906"
                                 y3="1.811629"
                                 z3="-1.069022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.937073"
                                 y3="2.077925"
                                 z3="0.69038">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.795517"
                                 y3="-1.04876"
                                 z3="2.385569">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.902091"
                                 y3="0.041307"
                                 z3="1.927457">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.143132"
                                 y3="1.590424"
                                 z3="1.458074">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.059145"
                                 y3="-1.904667"
                                 z3="0.330407">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.303896"
                                 y3="-2.274477"
                                 z3="-1.398544">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.333388"
                                 y3="1.689392"
                                 z3="0.080495">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.709532"
                                 y3="0.470467"
                                 z3="1.227942">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.604605"
                                 y3="1.234486"
                                 z3="-2.106077">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.670875"
                                 y3="-0.257881"
                                 z3="-2.374597">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-0.144645"
                                 y3="1.330597"
                                 z3="-2.471627">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="1.172155"
                                 y3="-2.180668"
                                 z3="-0.52231">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-4.093467"
                                 y3="0.06781"
                                 z3="-1.814583">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-5.066052"
                                 y3="-0.67151"
                                 z3="-0.517416">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="4.470061"
                                 y3="1.462043"
                                 z3="0.559867">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="3.315424"
                                 y3="1.453999"
                                 z3="-0.783176">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-0.139648"
                                 y3="2.689995"
                                 z3="-0.379807">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="4.972154"
                                 y3="-0.892175"
                                 z3="0.335311">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="4.867776"
                                 y3="-0.333447"
                                 z3="-1.337275">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="3.498417"
                                 y3="-2.448863"
                                 z3="-1.175632">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a38" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a15 a35" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                           <bond atomRefs2="a16 a37" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a39" order="S"/>
                           <bond atomRefs2="a17 a40" order="S"/>
                           <bond atomRefs2="a18 a41" order="S"/>
                        </bondArray>
                        <formula concise="C15H23NO2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">226.16599999999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H23NO2/c1-13(18)14(8-4-2-5-9-14)12(17)16-15(13)10-6-3-7-11-15/h6,10,16,18H,2-5,7-9,11H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,15,17,11,12,18,16,7,8,14,10,9,5,4,6,3,2,1/E:(4,5)(8,9)/CRV:6.3,10.3,12.3,17.1/rA:41OO1NCCCCCC3CCCCC3CCCC3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s3s5;s4;s4;s2s3s4;s6;s7;s8;s5;s6;s11s12;s10;s16;s14s17;s7;s7;s8;s8;s3;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s15;s15;s16;s16;s1;s17;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8941494 0.2833516 0.2815107</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= 11935 NPrTT= 59787 LenC2= 11127 LenP2D= 36812.</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= 226 RedAO= T EigKep= 1.22D-03 NBF= 226</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226</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= 222 222 222 222 222 MxSgAt= 41 MxSgA2= 41.</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">-789.114542495723</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-789.091211292058</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.023331203665</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-789.387680310818</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.296469018760</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-789.218905611795</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.168774699024</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-789.518250752355</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.299345140560</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-789.553319058200</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.035068305845</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-789.554909664380</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001590606180</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-789.555062931817</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000153267437</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-789.555101289232</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000038357415</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-789.555106140905</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004851673</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-789.555446390947</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000340250042</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-789.555447286852</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000895905</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-789.555447187316</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000099536</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-789.555447418078</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000230762</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-789.555447426830</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000008752</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-789.555447428197</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001367</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-789.555447428433</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000236</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-789.555447428432</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000000</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-789.555447428444</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000012</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">-789.555447428</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.854915056619e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.785557519026e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.737193914747e+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=335023106.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      174952 IEndB=      174952 NGot=   939524096 MDV=   610349419</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   610349419 LenY=   610297902</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=  25651 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=    41.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     42 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=11111111111111111111111111111111111111111</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= 939523456 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=334860084.</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= 25651 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 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">123 vectors produced by pass 0 Test12= 1.07D-14 1.00D-09 XBig12= 2.67D+02 6.88D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 123 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">123 vectors produced by pass 1 Test12= 1.07D-14 1.00D-09 XBig12= 8.44D+01 2.05D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">123 vectors produced by pass 2 Test12= 1.07D-14 1.00D-09 XBig12= 1.56D-01 2.20D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">123 vectors produced by pass 3 Test12= 1.07D-14 1.00D-09 XBig12= 6.19D-05 6.36D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">58 vectors produced by pass 4 Test12= 1.07D-14 1.00D-09 XBig12= 4.63D-09 5.21D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">4 vectors produced by pass 5 Test12= 1.07D-14 1.00D-09 XBig12= 4.19D-13 3.93D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">1 vectors produced by pass 6 Test12= 1.07D-14 1.00D-09 XBig12= 4.19D-16 1.24D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 7.11D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 555 with 126 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 166.82 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">217.913 -3.267 142.035 -5.758 1.857 140.523</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">343.594 -4.741 241.867 -25.057 -1.023 253.285</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">PT3945.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-03-30T15:43:38.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="68">-18.76167 -18.72151 -14.01481 -9.98574 -9.97041 -9.95595 -9.91903 -9.90770 -9.90294 -9.90141 -9.89635 -9.89492 -9.89436 -9.89224 -9.89041 -9.88109 -9.88096 -9.87740 -0.93983 -0.92870 -0.85016 -0.75541 -0.75257 -0.70215 -0.67653 -0.67378 -0.66499 -0.64823 -0.60212 -0.57217 -0.54888 -0.54119 -0.52237 -0.51993 -0.48027 -0.46757 -0.45729 -0.44666 -0.42470 -0.41761 -0.40210 -0.39486 -0.38819 -0.38220 -0.37452 -0.36819 -0.35820 -0.35478 -0.35126 -0.34580 -0.34279 -0.33072 -0.32553 -0.32066 -0.31491 -0.31358 -0.29761 -0.29201 -0.28742 -0.28318 -0.27119 -0.26937 -0.25758 -0.25327 -0.23008 -0.22185 -0.20359 -0.18513</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="158">-0.03051 -0.00845 0.03682 0.07096 0.07548 0.08015 0.08763 0.10223 0.10466 0.10914 0.11357 0.11670 0.11941 0.12367 0.12842 0.13202 0.14369 0.14738 0.15124 0.15898 0.16341 0.16933 0.17253 0.17574 0.18055 0.18202 0.18896 0.18994 0.19660 0.20078 0.20594 0.20864 0.20978 0.22265 0.22620 0.22841 0.23582 0.24271 0.24519 0.25548 0.25956 0.27426 0.27850 0.27944 0.28994 0.29231 0.29988 0.30581 0.31739 0.32547 0.33655 0.34368 0.35342 0.36199 0.36724 0.36788 0.37212 0.37786 0.38604 0.39999 0.40251 0.40562 0.41602 0.43201 0.43717 0.44726 0.44938 0.45455 0.46539 0.46841 0.47535 0.49325 0.50520 0.51068 0.52853 0.52941 0.53605 0.54412 0.55855 0.56535 0.58990 0.59793 0.62525 0.62727 0.64458 0.65099 0.68175 0.70132 0.72546 0.74535 0.76087 0.77749 0.81782 0.81956 0.84236 0.85843 0.87108 0.87796 0.88844 0.89767 0.90393 0.92995 0.94968 0.95364 0.97871 0.98607 0.99533 1.00895 1.01385 1.03115 1.03865 1.08008 1.09192 1.09487 1.11992 1.13015 1.13214 1.14751 1.15257 1.16627 1.17194 1.18245 1.19586 1.20202 1.22060 1.24005 1.24909 1.26927 1.28758 1.30798 1.33820 1.38179 1.40285 1.43721 1.44874 1.51760 1.56475 1.57527 1.78921 1.83456 22.39647 22.45939 22.53842 22.57070 22.58969 22.61006 22.63803 22.64578 22.65682 22.68787 22.69290 22.69918 22.71916 22.72818 22.75728 31.54499 41.57183 41.60741</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="41">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="41">O O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="41">-0.454847 -0.271592 -0.429635 0.256653 0.099192 0.357475 -0.462820 -0.550415 0.096816 -0.507108 -0.414422 -0.427140 -0.789291 -0.226811 -0.390824 -0.440744 -0.443404 -0.203557 0.207455 0.208862 0.185672 0.233733 0.300148 0.181171 0.273962 0.243556 0.189503 0.186723 0.262623 0.240771 0.253288 0.208406 0.229918 0.176750 0.206563 0.209892 0.220739 0.347771 0.216174 0.217432 0.201361</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="18">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="18">O O N C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="18">-0.107076 -0.271592 -0.129487 0.256653 0.099192 0.357475 -0.046504 -0.131010 0.096816 -0.051975 0.018637 0.022207 -0.086827 0.003107 -0.007511 -0.010113 -0.009798 -0.002196</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.07595777e+00 1.59028841e-01 -1.35472543e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.17913067e+02 -3.26721948e+00 1.42035399e+02 -5.75825935e+00 1.85669267e+00 1.40522655e+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">-23.3000 -11.4869 -0.0004 -0.0004 0.0008 5.0779 51.7711 58.8773 83.3520</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="117">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="117">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="117">51.6616 58.8186 83.3159 121.1486 153.7898 176.4132 201.6836 231.5887 246.8112 265.3154 271.9816 280.2392 286.0292 310.0098 325.8231 346.0429 360.2129 368.7815 380.5077 418.1257 440.1895 450.1861 465.1384 485.9145 501.2938 550.8776 583.4706 586.4813 620.3446 658.5257 706.9962 716.7809 727.1990 754.9931 788.7127 814.0420 833.6361 843.0493 863.7900 870.7256 916.9110 917.2188 929.2579 937.3644 940.3734 953.0435 975.6081 983.1051 1027.4237 1042.1768 1059.5060 1071.2681 1075.0935 1090.5254 1093.6897 1100.7372 1103.2821 1125.7024 1144.0283 1154.8117 1166.1370 1184.6173 1199.4488 1227.5948 1237.2753 1259.2663 1264.8507 1267.5764 1274.4697 1282.6641 1309.7607 1324.4688 1331.8496 1334.5568 1339.2588 1341.3889 1343.8431 1351.6672 1361.9931 1369.9662 1387.3423 1388.3585 1450.1190 1455.7779 1458.7071 1460.6429 1461.5145 1464.0956 1468.1597 1472.1303 1478.5072 1483.1728 1636.1217 1665.3517 2924.2358 2953.3785 2954.9478 2969.7053 2972.3230 2983.9649 2987.3776 2989.6066 2996.4250 3008.0138 3028.1669 3031.6767 3036.7259 3052.6875 3055.9056 3065.0082 3077.0265 3090.1538 3100.0031 3105.1039 3123.5264 3555.1047 3559.2757</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="117">3.8468 3.8441 3.9559 3.0143 3.3797 3.0034 3.4302 2.3253 1.8542 2.4525 1.3816 3.3741 2.3116 3.6063 1.1708 2.0834 2.4506 3.1238 2.9842 4.1420 3.1733 3.8620 2.4127 3.3231 1.7674 3.2662 1.4149 3.2642 3.1182 3.1912 2.5127 4.0102 1.8010 2.3680 1.4720 2.0110 2.3152 2.5586 2.3828 2.1272 2.4512 2.0253 2.0715 2.0973 1.5928 2.3839 2.1898 1.2709 2.4847 1.7285 1.9464 2.2632 1.6438 2.4322 1.5655 2.0645 1.6230 1.9017 1.7783 2.3268 1.8761 1.9194 2.0440 1.5378 1.3932 1.7534 1.3635 1.3310 1.2389 1.7155 1.4066 1.9438 1.4233 1.4516 1.4173 1.5196 1.6337 1.4076 1.4261 1.7710 1.4327 1.3694 1.0909 1.0791 1.0814 1.0816 1.0699 1.0832 1.0728 1.0836 1.0847 1.0793 7.7643 6.9847 1.0666 1.0635 1.0644 1.0700 1.0602 1.0408 1.0621 1.0647 1.0768 1.0797 1.0956 1.0933 1.0979 1.1021 1.1011 1.1001 1.0942 1.0839 1.0918 1.0989 1.0973 1.0781 1.0656</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="117">0.0060 0.0078 0.0162 0.0261 0.0471 0.0551 0.0822 0.0735 0.0665 0.1017 0.0602 0.1561 0.1114 0.2042 0.0732 0.1470 0.1873 0.2503 0.2546 0.4267 0.3623 0.4612 0.3076 0.4623 0.2617 0.5840 0.2838 0.6615 0.7070 0.8154 0.7400 1.2139 0.5611 0.7953 0.5395 0.7851 0.9480 1.0714 1.0475 0.9502 1.2142 1.0039 1.0539 1.0858 0.8299 1.2758 1.2280 0.7237 1.5453 1.1061 1.2873 1.5303 1.1194 1.7042 1.1033 1.4738 1.1640 1.4198 1.3713 1.8282 1.5031 1.5870 1.7326 1.3654 1.2566 1.6382 1.2853 1.2600 1.1857 1.6629 1.4217 2.0091 1.4875 1.5232 1.4978 1.6109 1.7383 1.5152 1.5587 1.9583 1.6247 1.5552 1.3516 1.3474 1.3557 1.3596 1.3464 1.3680 1.3624 1.3836 1.3971 1.3989 12.2457 11.4132 5.3737 5.4654 5.4761 5.5600 5.5186 5.4604 5.5844 5.6066 5.6963 5.7558 5.9194 5.9205 5.9653 6.0510 6.0584 6.0890 6.1038 6.0984 6.1818 6.2426 6.3076 8.0283 7.9536</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="117">0.0272 0.5868 0.6537 1.2706 1.4380 0.0776 1.3177 2.2127 1.4699 5.5560 0.8941 5.9498 1.0613 10.7223 113.3168 1.3745 14.0770 8.7701 6.7669 1.1036 1.6235 11.4709 4.5370 5.6453 2.2835 12.7360 82.3473 11.8560 8.0757 14.4135 6.2452 16.1534 14.3852 20.9216 0.1364 1.9749 3.9730 15.1859 22.1801 6.7105 3.7773 7.6356 17.1466 4.3598 4.6665 10.0515 14.4582 1.0469 16.5721 37.0389 5.2923 12.9829 26.2436 5.3548 2.8966 5.2051 0.7664 4.1472 5.2417 11.3435 15.3274 6.8891 3.5206 7.0299 2.5137 49.9949 15.8324 0.9764 2.6473 18.2652 11.4421 52.0183 7.1479 0.7409 4.6013 14.8007 32.7973 0.1673 1.6687 19.6930 16.5892 29.3407 7.2224 5.0265 20.0483 11.6063 3.6959 6.6161 7.5596 22.7529 16.7010 21.6575 394.2070 3.8311 37.0872 44.3746 42.5374 33.4713 27.0369 20.7669 57.3365 50.6574 13.8298 59.4774 69.3497 44.4639 16.4948 20.1397 61.1432 34.7717 25.1970 11.3474 7.3128 17.2553 35.4698 19.0450 4.7476</array>
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               <property>
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                        y3="-1.130371"
                        z3="-0.854982"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.225821"
                        y3="1.285726"
                        z3="-0.356329"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.935514"
                        y3="-0.130185"
                        z3="1.36923"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.493879"
                        y3="0.867422"
                        z3="0.885463"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.038867"
                        y3="-1.576414"
                        z3="-0.444674"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.669089"
                        y3="0.840241"
                        z3="-0.012254"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.603892"
                        y3="0.409279"
                        z3="-2.084035"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.880138"
                        y3="-1.366214"
                        z3="-0.099487"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-4.066808"
                        y3="-0.461911"
                        z3="-0.740868"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.651176"
                        y3="0.9166"
                        z3="-0.134189"/>
                  <atom elementType="C"
                        id="a17"
                        x3="4.250203"
                        y3="-0.490087"
                        z3="-0.371928"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.182334"
                        y3="-1.564554"
                        z3="-0.433489"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.896445"
                        y3="-1.950175"
                        z3="-0.670317"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.615701"
                        y3="-0.941077"
                        z3="-1.947407"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.193646"
                        y3="1.586162"
                        z3="-1.428518"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.976552"
                        y3="2.175303"
                        z3="0.251053"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.784122"
                        y3="-0.558208"
                        z3="2.492362"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.880677"
                        y3="0.448013"
                        z3="1.838339"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.107519"
                        y3="1.876423"
                        z3="1.091363"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.060891"
                        y3="-1.815494"
                        z3="0.635001"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.300951"
                        y3="-2.500951"
                        z3="-0.995475"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-4.368684"
                        y3="1.658254"
                        z3="-0.273933"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-3.734199"
                        y3="0.678461"
                        z3="1.078488"/>
                  <atom elementType="H"
                        id="a30"
                        x3="1.574845"
                        y3="0.862447"
                        z3="-2.344912"/>
                  <atom elementType="H"
                        id="a31"
                        x3="0.65537"
                        y3="-0.662515"
                        z3="-2.331822"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-0.174976"
                        y3="0.872908"
                        z3="-2.720088"/>
                  <atom elementType="H"
                        id="a33"
                        x3="1.173409"
                        y3="-2.204793"
                        z3="-0.15642"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-4.112212"
                        y3="-0.28351"
                        z3="-1.836682"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-5.078709"
                        y3="-0.779256"
                        z3="-0.424139"/>
                  <atom elementType="H"
                        id="a36"
                        x3="4.436177"
                        y3="1.605942"
                        z3="0.229942"/>
                  <atom elementType="H"
                        id="a37"
                        x3="3.282603"
                        y3="1.338842"
                        z3="-1.087229"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-0.184214"
                        y3="2.595702"
                        z3="-0.915761"/>
                  <atom elementType="H"
                        id="a39"
                        x3="4.960531"
                        y3="-0.744387"
                        z3="0.444114"/>
                  <atom elementType="H"
                        id="a40"
                        x3="4.852072"
                        y3="-0.505626"
                        z3="-1.30284"/>
                  <atom elementType="H"
                        id="a41"
                        x3="3.502544"
                        y3="-2.567388"
                        z3="-0.751323"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a38" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a23" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a12 a29" order="S"/>
                  <bond atomRefs2="a13 a32" order="S"/>
                  <bond atomRefs2="a13 a30" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a33" order="S"/>
                  <bond atomRefs2="a15 a34" order="S"/>
                  <bond atomRefs2="a15 a35" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a36" order="S"/>
                  <bond atomRefs2="a16 a37" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a39" order="S"/>
                  <bond atomRefs2="a17 a40" order="S"/>
                  <bond atomRefs2="a18 a41" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">226.16599999999988</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C15H23NO2/c1-13(18)14(8-4-2-5-9-14)12(17)16-15(13)10-6-3-7-11-15/h6,10,16,18H,2-5,7-9,11H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,15,17,11,12,18,16,7,8,14,10,9,5,4,6,3,2,1/E:(4,5)(8,9)/CRV:6.3,10.3,12.3,17.1/rA:41OO1NCCCCCC3CCCCC3CCCC3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s3s5;s4;s4;s2s3s4;s6;s7;s8;s5;s6;s11s12;s10;s16;s14s17;s7;s7;s8;s8;s3;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s15;s15;s16;s16;s1;s17;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
