<?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-KIMIK2035</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000052878</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">18-May-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O" id="a1" x3="0.3092" y3="0.6033" z3="2.2396"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.4877"
                        y3="1.7282"
                        z3="-2.1528"/>
                  <atom elementType="N"
                        id="a3"
                        x3="1.4699"
                        y3="1.5069"
                        z3="-0.9048"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-0.4802"
                        y3="1.1403"
                        z3="0.1099"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-3.8186"
                        y3="-0.5150"
                        z3="0.2329"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.6968"
                        y3="-0.1069"
                        z3="0.4795"/>
                  <atom elementType="C" id="a7" x3="1.8600" y3="1.1706" z3="0.4471"/>
                  <atom elementType="C"
                        id="a8"
                        x3="4.0917"
                        y3="0.1438"
                        z3="-0.1093"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.9836"
                        y3="-1.2411"
                        z3="-0.2691"/>
                  <atom elementType="C"
                        id="a10"
                        x3="4.9297"
                        y3="-1.1323"
                        z3="-0.1369"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.8252"
                        y3="-2.5149"
                        z3="-0.2964"/>
                  <atom elementType="C"
                        id="a12"
                        x3="4.2138"
                        y3="-2.2599"
                        z3="-0.8742"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.4838"
                        y3="0.9290"
                        z3="1.0720"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.5580"
                        y3="2.3414"
                        z3="1.1263"/>
                  <atom elementType="C"
                        id="a15"
                        x3="0.0882"
                        y3="1.4853"
                        z3="-1.1001"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.9080"
                        y3="1.0087"
                        z3="0.3214"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.3874"
                        y3="-0.3960"
                        z3="-0.0137"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-4.2873"
                        y3="-1.8648"
                        z3="-0.0875"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-4.5612"
                        y3="0.4776"
                        z3="-0.5464"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-3.5299"
                        y3="-2.9128"
                        z3="0.7102"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-6.0493"
                        y3="0.4086"
                        z3="-0.2478"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.8232"
                        y3="-0.4227"
                        z3="1.5251"/>
                  <atom elementType="H"
                        id="a23"
                        x3="4.0185"
                        y3="0.5380"
                        z3="-1.1301"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.6411"
                        y3="0.8832"
                        z3="0.4832"/>
                  <atom elementType="H"
                        id="a25"
                        x3="1.0228"
                        y3="-1.4799"
                        z3="0.2004"/>
                  <atom elementType="H"
                        id="a26"
                        x3="1.7734"
                        y3="-0.9614"
                        z3="-1.3085"/>
                  <atom elementType="H"
                        id="a27"
                        x3="5.8932"
                        y3="-0.9308"
                        z3="-0.6188"/>
                  <atom elementType="H"
                        id="a28"
                        x3="5.1469"
                        y3="-1.4488"
                        z3="0.8908"/>
                  <atom elementType="H"
                        id="a29"
                        x3="2.9206"
                        y3="-2.9108"
                        z3="0.7223"/>
                  <atom elementType="H"
                        id="a30"
                        x3="2.3147"
                        y3="-3.2819"
                        z3="-0.8898"/>
                  <atom elementType="H"
                        id="a31"
                        x3="4.1252"
                        y3="-2.0023"
                        z3="-1.9368"/>
                  <atom elementType="H"
                        id="a32"
                        x3="4.8116"
                        y3="-3.1765"
                        z3="-0.8163"/>
                  <atom elementType="H"
                        id="a33"
                        x3="2.1267"
                        y3="1.7430"
                        z3="-1.6420"/>
                  <atom elementType="H"
                        id="a34"
                        x3="1.8642"
                        y3="3.1789"
                        z3="1.2711"/>
                  <atom elementType="H"
                        id="a35"
                        x3="2.9315"
                        y3="2.0632"
                        z3="2.1181"/>
                  <atom elementType="H"
                        id="a36"
                        x3="3.3913"
                        y3="2.7304"
                        z3="0.5319"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-2.1273"
                        y3="1.2503"
                        z3="1.3680"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-2.3575"
                        y3="1.7711"
                        z3="-0.3192"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-2.1366"
                        y3="-0.6413"
                        z3="-1.0545"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-1.8149"
                        y3="-1.0787"
                        z3="0.6239"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-5.3392"
                        y3="-1.9840"
                        z3="0.1916"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-4.2008"
                        y3="-2.0849"
                        z3="-1.1590"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-4.3890"
                        y3="0.3704"
                        z3="-1.6246"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-4.2855"
                        y3="1.4963"
                        z3="-0.2625"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-2.5162"
                        y3="-3.0764"
                        z3="0.3313"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-3.4777"
                        y3="-2.6562"
                        z3="1.7739"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-4.0482"
                        y3="-3.8755"
                        z3="0.6336"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-6.5301"
                        y3="-0.4566"
                        z3="-0.7145"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-6.2477"
                        y3="0.3886"
                        z3="0.8294"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-6.5473"
                        y3="1.2965"
                        z3="-0.6540"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a3 a33" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a14 a34" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a14 a36" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a37" order="S"/>
                  <bond atomRefs2="a16 a38" order="S"/>
                  <bond atomRefs2="a17 a39" order="S"/>
                  <bond atomRefs2="a17 a40" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a42" order="S"/>
                  <bond atomRefs2="a18 a41" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a43" order="S"/>
                  <bond atomRefs2="a19 a44" order="S"/>
                  <bond atomRefs2="a20 a47" order="S"/>
                  <bond atomRefs2="a20 a46" order="S"/>
                  <bond atomRefs2="a20 a45" order="S"/>
                  <bond atomRefs2="a21 a50" order="S"/>
                  <bond atomRefs2="a21 a49" order="S"/>
                  <bond atomRefs2="a21 a48" order="S"/>
               </bondArray>
               <formula concise="C 16 H 29 N 3 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">266.19009999999986</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/C16H29N3O2/c1-4-18(5-2)11-12-19-14(20)16(3,17-15(19)21)13-9-7-6-8-10-13/h13,17H,4-12H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,21,14,18,19,12,10,11,8,9,17,16,6,13,15,7,3,5,4,1,2/E:(1,2)(4,5)(7,8)(9,10)/CRV:14.3,15.3,20.1,21.1/rA:50O1O1NNNCCCCCCCC3CC3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3s6;s6;s6;s8;s9;s10s11;s1s4s7;s7;s2s3s4;s4;s5s16;s5;s5;s18;s19;s6;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s3;s14;s14;s14;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15741.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=000052878.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) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000052878</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="50">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="50">16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="50">15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="50">0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="50">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="51">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="51">1 2 3 3 3 4 4 4 5 5 5 6 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 14 14 14 16 16 16 17 17 18 18 18 19 19 19 20 20 20 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="51">13 15 7 15 33 13 15 16 17 18 19 7 8 9 22 13 14 10 23 24 11 25 26 12 27 28 12 29 30 31 32 34 35 36 17 37 38 39 40 20 41 42 21 43 44 45 46 47 48 49 50</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="51">1.2247 1.2243 1.4467 1.3956 1.0152 1.3783 1.3807 1.4494 1.4572 1.4643 1.4642 1.5275 1.5347 1.5348 1.0995 1.5306 1.5229 1.5269 1.0967 1.0953 1.527 1.0957 1.0967 1.5256 1.096 1.097 1.5255 1.0971 1.0959 1.097 1.0958 1.0971 1.0957 1.095 1.5216 1.0963 1.0926 1.0983 1.0956 1.5193 1.0948 1.0973 1.5193 1.0971 1.0929 1.0945 1.0955 1.096 1.0943 1.0955 1.0961</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="51">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="99">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="99">7 7 15 13 13 15 17 17 18 7 7 7 8 8 9 3 3 3 6 6 13 6 6 6 10 10 23 6 6 6 11 11 25 8 8 8 12 12 27 9 9 9 12 12 29 10 10 10 11 11 31 1 1 4 7 7 7 34 34 35 2 2 3 4 4 4 17 17 37 5 5 5 16 16 39 5 5 5 20 20 41 5 5 5 21 21 43 18 18 18 45 45 46 19 19 19 48 48 49</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="99">3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="99">15 33 33 15 16 16 18 19 19 8 9 22 9 22 22 6 13 14 13 14 14 10 23 24 23 24 24 11 25 26 25 26 26 12 27 28 27 28 28 12 29 30 29 30 30 11 31 32 31 32 32 4 7 7 34 35 36 35 36 36 3 4 4 17 37 38 37 38 38 16 39 40 39 40 40 20 41 42 41 42 42 21 43 44 43 44 44 45 46 47 46 47 47 48 49 50 49 50 50</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="99">113.2122 123.9315 122.8548 111.2313 124.9767 123.7893 110.6479 110.652 110.2482 110.6809 110.6794 108.8656 110.8521 107.8948 107.7585 111.2203 100.123 111.2009 110.6025 112.4834 110.5704 111.669 110.8029 111.0176 108.6752 107.3784 107.1184 111.6592 111.072 111.2766 108.008 107.5445 107.0745 111.6477 109.6806 109.4412 109.6282 109.4141 106.9114 111.6559 109.4123 109.6807 109.4432 109.6289 106.9015 111.5701 109.4187 109.6754 109.4288 109.6782 106.9574 127.3423 124.0142 108.6436 110.8471 111.3911 112.3219 106.8526 106.3616 108.7927 125.66 127.553 106.7869 111.2266 108.4433 104.8553 110.5283 112.6717 108.8853 110.3388 111.4943 111.3372 110.0553 106.4065 107.0368 111.1856 110.6167 111.9207 105.6659 109.5752 107.6284 111.1828 112.1606 111.4499 110.0255 103.79 107.8653 112.5234 111.8391 109.4776 109.0887 106.409 107.2259 112.4834 111.8058 109.5961 108.9865 106.427 107.2721</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="99">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="147">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 D144 D145 D146 D147</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="147">15 15 15 33 33 33 7 7 33 33 15 15 16 16 13 13 16 16 13 13 13 15 15 15 18 18 18 19 19 19 17 17 17 19 19 19 17 17 17 18 18 18 8 8 8 9 9 9 22 22 22 7 7 7 9 9 9 22 22 22 7 7 7 8 8 8 22 22 22 3 3 6 6 14 14 3 3 3 6 6 6 13 13 13 6 6 6 23 23 23 24 24 24 6 6 6 25 25 25 26 26 26 8 8 8 27 27 27 28 28 28 9 9 9 29 29 29 30 30 30 4 4 4 37 37 37 38 38 38 5 5 5 41 41 41 42 42 42 5 5 5 43 43 43 44 44 44</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="147">3 3 3 3 3 3 3 3 3 3 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 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="147">7 7 7 7 7 7 15 15 15 15 13 13 13 13 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 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 12 12 12 12 12 12 12 12 12 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="147">6 13 14 6 13 14 2 4 2 4 1 7 1 7 2 3 2 3 17 37 38 17 37 38 16 39 40 16 39 40 20 41 42 20 41 42 21 43 44 21 43 44 3 13 14 3 13 14 3 13 14 10 23 24 10 23 24 10 23 24 11 25 26 11 25 26 11 25 26 1 4 1 4 1 4 34 35 36 34 35 36 34 35 36 12 27 28 12 27 28 12 27 28 12 29 30 12 29 30 12 29 30 11 31 32 11 31 32 11 31 32 10 31 32 10 31 32 10 31 32 5 39 40 5 39 40 5 39 40 45 46 47 45 46 47 45 46 47 48 49 50 48 49 50 48 49 50</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="147">117.0583 0.1368 -116.7404 -63.3797 179.6988 62.8216 -179.7464 0.1921 0.6862 -179.3753 -179.464 0.5816 -0.0313 -179.9856 179.452 -0.485 0.0113 -179.9257 -91.8771 29.8649 146.0617 87.4867 -150.7714 -34.5746 -179.9994 57.3825 -62.0821 57.5023 -65.1158 175.4196 57.2599 174.3396 -65.649 179.9935 -62.9268 57.0846 -177.2695 59.0622 -61.9972 59.9993 -63.669 175.2717 71.3262 -178.3457 -54.1634 -51.9832 58.3448 -177.4729 -170.2448 -59.9168 64.2656 -177.8296 -56.5288 62.3715 -54.62 66.6808 -174.4189 63.1528 -175.5464 -56.646 177.8264 -61.5439 57.6465 54.6159 175.2456 -65.5639 -63.24 57.3897 176.5802 179.6221 -0.4217 62.2402 -117.8036 -63.0308 116.9254 66.0755 -175.0863 -52.7536 -168.4243 -49.5861 72.7466 -44.2242 74.614 -163.0533 54.79 176.511 -66.4971 -67.7367 53.9843 170.9761 176.71 -61.569 55.4229 -54.7942 66.5153 -176.5215 -177.1975 -55.888 61.0752 67.5522 -171.1383 -54.1752 -54.4678 66.7719 -176.1967 -176.219 -54.9794 62.0521 66.8351 -171.9253 -54.8938 54.4737 -66.7601 176.201 -66.8179 171.9482 54.9094 176.2309 54.9971 -62.0418 178.7818 -57.7608 57.8736 58.2614 -178.2811 -62.6467 -63.8105 59.647 175.2814 -75.1078 48.0948 166.7896 164.8324 -71.965 46.7299 49.1396 172.3423 -68.9629 -74.9067 48.1063 166.915 49.9702 172.9832 -68.208 165.1632 -71.8237 46.985</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="147">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">300</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">300</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">50</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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= 17020 NPrTT= 84783 LenC2= 14865 LenP2D= 46200.</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= 268 RedAO= T EigKep= 1.15D-03 NBF= 268</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268</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 15 out of a maximum of 300</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="144">0.00193 0.00352 0.00437 0.00484 0.00534 0.00555 0.00590 0.00653 0.00690 0.00731 0.00842 0.00902 0.01031 0.01254 0.01477 0.01627 0.01876 0.01913 0.01952 0.02436 0.03350 0.03508 0.03734 0.03950 0.04195 0.04299 0.04420 0.04488 0.04601 0.04750 0.04808 0.04877 0.04916 0.04952 0.05455 0.05544 0.05549 0.05568 0.05579 0.05613 0.05617 0.05693 0.05700 0.05731 0.05768 0.05790 0.06041 0.06561 0.06914 0.08063 0.08146 0.08175 0.08183 0.08188 0.08360 0.08508 0.09059 0.09135 0.09533 0.09578 0.09678 0.12050 0.12110 0.12498 0.12724 0.12750 0.12970 0.13081 0.14731 0.15774 0.15886 0.15925 0.15977 0.15988 0.16007 0.16022 0.16045 0.16095 0.16129 0.16266 0.18272 0.18912 0.20221 0.20745 0.20907 0.21698 0.22205 0.24213 0.24341 0.24781 0.24860 0.25114 0.27771 0.27977 0.28323 0.28533 0.29091 0.29567 0.29731 0.29978 0.30199 0.30453 0.30670 0.30834 0.32488 0.33448 0.33763 0.33875 0.33985 0.34000 0.34007 0.34019 0.34036 0.34042 0.34068 0.34091 0.34123 0.34128 0.34136 0.34144 0.34152 0.34160 0.34175 0.34187 0.34232 0.34237 0.34262 0.34344 0.34376 0.34499 0.34539 0.34679 0.35309 0.36561 0.36882 0.38530 0.40481 0.41111 0.42753 0.44556 0.45150 0.48117 0.90200 0.93303</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-9.06139391D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00161570 0.00000137 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000081 0.00000004 0.00000004</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
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                  <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">0.000062 0.000011 0.006987 0.001616</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.321463e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="51">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="51">1 2 3 3 3 4 4 4 5 5 5 6 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 14 14 14 16 16 16 17 17 18 18 18 19 19 19 20 20 20 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="51">13 15 7 15 33 13 15 16 17 18 19 7 8 9 22 13 14 10 23 24 11 25 26 12 27 28 12 29 30 31 32 34 35 36 17 37 38 39 40 20 41 42 21 43 44 45 46 47 48 49 50</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="51">1.2582 1.2562 1.4815 1.3849 1.0176 1.3964 1.4382 1.47 1.4794 1.4862 1.4882 1.57 1.5519 1.5518 1.1107 1.5547 1.5508 1.5486 1.1113 1.1062 1.5476 1.107 1.1093 1.5458 1.1072 1.1096 1.5458 1.1096 1.107 1.1098 1.107 1.1039 1.1035 1.1035 1.5492 1.103 1.1035 1.1164 1.104 1.5408 1.1053 1.1198 1.5407 1.1197 1.1062 1.1052 1.1039 1.1063 1.1052 1.1039 1.1061</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="51">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-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</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="99">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="99">7 7 15 13 13 15 17 17 18 7 7 7 8 8 9 3 3 3 6 6 13 6 6 6 10 10 23 6 6 6 11 11 25 8 8 8 12 12 27 9 9 9 12 12 29 10 10 10 11 11 31 1 1 4 7 7 7 34 34 35 2 2 3 4 4 4 17 17 37 5 5 5 16 16 39 5 5 5 20 20 41 5 5 5 21 21 43 18 18 18 45 45 46 19 19 19 48 48 49</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="99">3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="99">15 33 33 15 16 16 18 19 19 8 9 22 9 22 22 6 13 14 13 14 14 10 23 24 23 24 24 11 25 26 25 26 26 12 27 28 27 28 28 12 29 30 29 30 30 11 31 32 31 32 32 4 7 7 34 35 36 35 36 36 3 4 4 17 37 38 37 38 38 16 39 40 39 40 40 20 41 42 41 42 42 21 43 44 43 44 44 45 46 47 46 47 47 48 49 50 49 50 50</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="99">114.0222 124.4478 121.3967 111.9889 125.2105 122.8004 113.9483 112.7836 113.8459 112.2639 112.3641 105.4439 110.2143 108.4494 107.8276 112.8419 100.736 111.5477 110.3053 112.5269 108.1652 111.6292 109.2562 110.8716 108.5546 109.1674 107.235 111.6633 109.935 109.1264 109.4113 109.3847 107.2136 111.5167 109.7281 109.0735 110.4106 109.2064 106.7789 111.5302 109.1953 109.7254 109.2246 110.2954 106.7442 110.8101 109.256 110.2127 109.2669 110.3185 106.8849 126.3489 126.2372 107.4066 110.4332 109.6627 111.3283 108.4099 108.0637 108.8721 128.9319 125.2502 105.8172 112.4658 108.868 107.0389 109.0644 110.2498 109.0846 110.1211 112.2623 109.6181 109.1225 108.404 107.1997 112.7626 107.6157 111.4897 108.5677 109.7772 106.3592 113.0661 111.2208 107.7115 109.7799 108.6058 106.1667 111.9138 110.1112 110.4835 107.8039 107.6656 108.7542 111.9979 110.0647 110.3926 107.8939 107.6085 108.7775</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="99">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="146">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 D144 D145 D146</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="146">15 15 15 33 33 33 7 7 33 33 15 15 16 16 13 13 16 16 13 13 13 15 15 15 18 18 18 19 19 19 17 17 17 19 19 19 17 17 17 18 18 18 8 8 8 9 9 9 22 22 22 7 7 7 9 9 9 22 22 22 7 7 7 8 8 8 22 22 22 3 3 6 6 14 14 3 3 3 6 6 6 13 13 13 6 6 6 23 23 23 24 24 24 6 6 6 25 25 25 26 26 26 8 8 8 27 27 27 28 28 28 9 9 9 29 29 29 30 30 30 4 4 4 37 37 37 38 38 38 5 5 5 41 41 41 42 42 42 5 5 5 43 43 43 44 44</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="146">3 3 3 3 3 3 3 3 3 3 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 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="146">7 7 7 7 7 7 15 15 15 15 13 13 13 13 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 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 12 12 12 12 12 12 12 12 12 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="146">6 13 14 6 13 14 2 4 2 4 1 7 1 7 2 3 2 3 17 37 38 17 37 38 16 39 40 16 39 40 20 41 42 20 41 42 21 43 44 21 43 44 3 13 14 3 13 14 3 13 14 10 23 24 10 23 24 10 23 24 11 25 26 11 25 26 11 25 26 1 4 1 4 1 4 34 35 36 34 35 36 34 35 36 12 27 28 12 27 28 12 27 28 12 29 30 12 29 30 12 29 30 11 31 32 11 31 32 11 31 32 10 31 32 10 31 32 10 31 32 5 39 40 5 39 40 5 39 40 45 46 47 45 46 47 45 46 47 48 49 50 48 49 50 48 49</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="146">119.2783 1.6893 -112.8944 -64.8828 177.5282 62.9445 178.5452 -1.1587 2.565 -177.1388 -179.8993 1.0393 -0.0744 -179.1358 -179.7065 0.0114 0.4636 -179.8184 -80.4268 40.5604 158.3439 99.3801 -139.6327 -21.8492 -140.9321 97.2677 -21.7528 87.2818 -34.5183 -153.5389 73.6226 -166.6722 -50.4021 -155.1083 -35.4031 80.8669 -152.5325 83.4175 -32.5305 75.6307 -48.4193 -164.3672 65.1738 176.975 -62.1383 -59.7282 52.073 172.9597 -176.9299 -65.1286 55.7581 178.6456 -61.2806 56.6947 -55.2774 64.7964 -177.2283 62.5471 -177.3791 -59.4038 -178.6912 -57.0594 60.2611 55.2883 176.9201 -65.7593 -62.9191 58.7127 176.0333 179.3684 -1.5689 59.933 -121.0042 -63.5257 115.537 55.0375 174.4443 -65.0081 -176.9662 -57.5593 62.9883 -54.8606 64.5463 -174.9061 55.8235 178.4816 -64.8718 -64.6618 57.9963 174.6429 178.7515 -58.5905 58.0562 -55.8201 64.9876 -178.3391 -177.7541 -56.9465 59.7269 65.0772 -174.1152 -57.4418 -55.1588 65.2845 -177.5558 -177.4248 -56.9815 60.1781 65.4587 -174.0979 -56.9383 55.1578 -65.2791 177.4932 -65.6328 173.9304 56.7027 177.349 56.9122 -60.3155 -174.8492 -51.203 65.2336 64.2764 -172.0775 -55.6409 -55.4739 68.1722 -175.3911 -60.1889 59.6969 179.8478 -179.3429 -59.457 60.6939 64.7743 -175.3399 -55.189 -61.9816 58.0414 178.1334 62.854 -177.1229 -57.031 178.5297 -61.4473</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="146">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="0.3092" y3="0.6033" z3="2.2396">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.4877"
                                 y3="1.7282"
                                 z3="-2.1528">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="1.4699"
                                 y3="1.5069"
                                 z3="-0.9048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-0.4802"
                                 y3="1.1403"
                                 z3="0.1099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-3.8186"
                                 y3="-0.5150"
                                 z3="0.2329">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.6968"
                                 y3="-0.1069"
                                 z3="0.4795">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a7" x3="1.8600" y3="1.1706" z3="0.4471">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="4.0917"
                                 y3="0.1438"
                                 z3="-0.1093">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.9836"
                                 y3="-1.2411"
                                 z3="-0.2691">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="4.9297"
                                 y3="-1.1323"
                                 z3="-0.1369">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.8252"
                                 y3="-2.5149"
                                 z3="-0.2964">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="4.2138"
                                 y3="-2.2599"
                                 z3="-0.8742">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.4838"
                                 y3="0.9290"
                                 z3="1.0720">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.5580"
                                 y3="2.3414"
                                 z3="1.1263">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.0882"
                                 y3="1.4853"
                                 z3="-1.1001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.9080"
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                                 x3="-3.5299"
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                           </atom>
                           <atom elementType="C"
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                                 x3="-6.0493"
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                           <atom elementType="H"
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                           <atom elementType="H"
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                           <atom elementType="H"
                                 id="a26"
                                 x3="1.7734"
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                                 y3="-2.0023"
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                           <atom elementType="H"
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                                 id="a45"
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                                 id="a46"
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                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-4.0482"
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                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-6.5301"
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                                 z3="-0.7145">
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                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-6.2477"
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                                 z3="0.8294">
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                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-6.5473"
                                 y3="1.2965"
                                 z3="-0.6540">
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                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a33" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a37" order="S"/>
                           <bond atomRefs2="a16 a38" order="S"/>
                           <bond atomRefs2="a17 a39" order="S"/>
                           <bond atomRefs2="a17 a40" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a42" order="S"/>
                           <bond atomRefs2="a18 a41" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a43" order="S"/>
                           <bond atomRefs2="a19 a44" order="S"/>
                           <bond atomRefs2="a20 a47" order="S"/>
                           <bond atomRefs2="a20 a46" order="S"/>
                           <bond atomRefs2="a20 a45" order="S"/>
                           <bond atomRefs2="a21 a50" order="S"/>
                           <bond atomRefs2="a21 a49" order="S"/>
                           <bond atomRefs2="a21 a48" order="S"/>
                        </bondArray>
                        <formula concise="C 16 H 29 N 3 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">266.19009999999986</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H29N3O2/c1-4-18(5-2)11-12-19-14(20)16(3,17-15(19)21)13-9-7-6-8-10-13/h13,17H,4-12H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,21,14,18,19,12,10,11,8,9,17,16,6,13,15,7,3,5,4,1,2/E:(1,2)(4,5)(7,8)(9,10)/CRV:14.3,15.3,20.1,21.1/rA:50O1O1NNNCCCCCCCC3CC3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3s6;s6;s6;s8;s9;s10s11;s1s4s7;s7;s2s3s4;s4;s5s16;s5;s5;s18;s19;s6;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s3;s14;s14;s14;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5317758 0.1577638 0.1401001</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
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                             rows="268">1.13245 0.85921 0.97205 0.84219 1.31430 1.02488 1.06499 0.42180 0.34807 0.20903 1.13244 0.85926 0.97037 0.83192 1.24752 1.07162 1.09353 0.38236 0.37673 0.25869 1.15906 0.83116 0.80970 0.75077 0.95908 1.19947 0.98558 0.16246 0.46843 0.13236 1.15911 0.83097 0.82704 0.67006 0.99268 1.14011 1.00173 0.07854 0.40996 0.05238 1.15939 0.83082 0.83584 0.74733 0.91005 0.91856 1.19707 0.04593 0.04407 0.35105 1.17428 0.81401 0.72333 0.57377 0.86467 0.85871 0.91921 -0.01107 -0.02451 0.15882 1.17429 0.81376 0.73229 0.51938 0.90891 0.90997 0.78115 -0.02582 0.02428 -0.11173 1.17423 0.81414 0.72146 0.62574 0.87700 0.89764 0.91049 0.11479 0.14685 0.19786 1.17422 0.81414 0.72026 0.63815 0.90044 0.87369 0.91630 0.16558 0.06138 0.19116 1.17425 0.81421 0.72293 0.61980 0.89973 0.86655 0.91295 0.15329 0.07338 0.19136 1.17424 0.81421 0.72217 0.62066 0.87445 0.88887 0.91684 0.08373 0.13725 0.20229 1.17425 0.81426 0.72479 0.60326 0.87933 0.90000 0.89998 0.08539 0.13627 0.17644 1.17443 0.81385 0.78621 0.25952 0.90628 0.75232 0.86884 0.10485 0.16465 0.09331 1.17419 0.81421 0.72506 0.71404 0.91876 0.89121 0.92603 0.21286 0.18983 0.21705 1.17437 0.81432 0.79102 0.08822 0.87066 0.79880 0.87629 0.16623 0.15310 0.12292 1.17423 0.81417 0.73351 0.65784 0.75172 0.93417 0.98820 0.06813 0.11947 0.17891 1.17425 0.81414 0.73380 0.61513 0.82400 0.89641 0.94941 0.03862 0.08320 0.21402 1.17427 0.81421 0.73418 0.59345 0.93188 0.80678 0.92160 0.15871 0.02665 0.16489 1.17426 0.81421 0.73411 0.59847 0.87387 0.88977 0.90072 0.04333 0.12948 0.16004 1.17420 0.81431 0.72557 0.68448 0.91286 0.90173 0.91580 0.20809 0.19305 0.21252 1.17420 0.81431 0.72519 0.68190 0.87592 0.92472 0.92946 0.13644 0.24136 0.24203 0.51696 0.22891 0.52113 0.28597 0.52180 0.24958 0.52158 0.25661 0.51711 0.26466 0.51980 0.27491 0.51849 0.27713 0.51872 0.27860 0.51976 0.27414 0.51871 0.28598 0.51998 0.27220 0.49022 0.19389 0.51311 0.25049 0.51150 0.24521 0.51442 0.25602 0.51039 0.23245 0.51761 0.23067 0.51860 0.27456 0.52094 0.23388 0.52257 0.24659 0.52070 0.29597 0.51959 0.28629 0.52537 0.25768 0.51810 0.25971 0.51132 0.25043 0.51455 0.26585 0.51800 0.25934 0.51160 0.25317 0.51458 0.26760</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">2.2682 -0.7300 -0.7461</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.4969</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-113.0875 -125.7468 -144.1973</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">4.5759 -0.4518 4.2877</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">14.5897 1.9304 -16.5201 4.5759 -0.4518 4.2877</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">21.6793 24.3377 -1.2730 4.8730 14.7795 -14.5498 22.5267 -6.9343 12.4903 -8.6996</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-8072.3571 -2012.5271 -906.9702 26.7578 50.2348 5.2181 10.0760 -31.6441 10.4112 -1629.3749 -1505.3896 -493.7875 -16.8806 -13.3515 13.2613</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="0.298167"
                                 y3="-0.123793"
                                 z3="2.213739">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.531507"
                                 y3="2.377807"
                                 z3="-1.689306">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="1.48244"
                                 y3="1.774287"
                                 z3="-0.565691">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-0.466897"
                                 y3="1.067617"
                                 z3="0.313457">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-3.854816"
                                 y3="-0.611227"
                                 z3="-0.00402">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.803407"
                                 y3="-0.199589"
                                 z3="0.34211">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.888851"
                                 y3="1.037819"
                                 z3="0.653818">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="4.171671"
                                 y3="0.217344"
                                 z3="-0.259918">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.104234"
                                 y3="-1.233059"
                                 z3="-0.580468">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="5.074562"
                                 y3="-1.011395"
                                 z3="-0.530241">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.00719"
                                 y3="-2.460509"
                                 z3="-0.850704">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="4.371752"
                                 y3="-2.041358"
                                 z3="-1.443808">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.504746"
                                 y3="0.566279"
                                 z3="1.182155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.512263"
                                 y3="1.986148"
                                 z3="1.710673">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.113223"
                                 y3="1.814771"
                                 z3="-0.769847">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.916383"
                                 y3="0.870033"
                                 z3="0.458167">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.379609"
                                 y3="-0.514872"
                                 z3="-0.05895">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.356859"
                                 y3="-1.94293"
                                 z3="0.424089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.512719"
                                 y3="-0.086324"
                                 z3="-1.231318">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.159595"
                                 y3="-2.198265"
                                 z3="1.930732">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-5.935181"
                                 y3="0.446252"
                                 z3="-0.97296">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.98511"
                                 y3="-0.687698"
                                 z3="1.323164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.002419"
                                 y3="0.749989"
                                 z3="-1.220494">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.701929"
                                 y3="0.916544"
                                 z3="0.413548">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.155193"
                                 y3="-1.568735"
                                 z3="-0.120044">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.847614"
                                 y3="-0.74566"
                                 z3="-1.543308">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="6.029227"
                                 y3="-0.681195"
                                 z3="-0.983589">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="5.328838"
                                 y3="-1.494089"
                                 z3="0.435959">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.174542"
                                 y3="-3.006785"
                                 z3="0.100495">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.490341"
                                 y3="-3.161312"
                                 z3="-1.534295">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="4.213038"
                                 y3="-1.592972"
                                 z3="-2.446482">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="5.017568"
                                 y3="-2.928968"
                                 z3="-1.587092">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="2.124833"
                                 y3="2.270651"
                                 z3="-1.179286">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="1.81883"
                                 y3="2.813018"
                                 z3="1.943266">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="2.711315"
                                 y3="1.426221"
                                 z3="2.640545">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="3.458021"
                                 y3="2.424355"
                                 z3="1.348501">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-2.184675"
                                 y3="0.964868"
                                 z3="1.523836">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-2.410973"
                                 y3="1.675412"
                                 z3="-0.111473">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-1.983715"
                                 y3="-0.671011"
                                 z3="-1.091012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-1.933078"
                                 y3="-1.293965"
                                 z3="0.583341">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-5.43841"
                                 y3="-1.980741"
                                 z3="0.199354">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-3.883177"
                                 y3="-2.768807"
                                 z3="-0.165379">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-4.539016"
                                 y3="-0.860518"
                                 z3="-2.039752">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-3.890539"
                                 y3="0.742284"
                                 z3="-1.618507">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-3.093345"
                                 y3="-2.160999"
                                 z3="2.219282">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-4.695352"
                                 y3="-1.432891"
                                 z3="2.518767">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-4.547812"
                                 y3="-3.196275"
                                 z3="2.208322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-6.613805"
                                 y3="-0.345895"
                                 z3="-0.607604">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-5.907761"
                                 y3="1.246469"
                                 z3="-0.213055">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-6.3689"
                                 y3="0.85487"
                                 z3="-1.904812">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a33" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a38" order="S"/>
                           <bond atomRefs2="a16 a37" order="S"/>
                           <bond atomRefs2="a17 a39" order="S"/>
                           <bond atomRefs2="a17 a40" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a42" order="S"/>
                           <bond atomRefs2="a18 a41" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a43" order="S"/>
                           <bond atomRefs2="a19 a44" order="S"/>
                           <bond atomRefs2="a20 a47" order="S"/>
                           <bond atomRefs2="a20 a45" order="S"/>
                           <bond atomRefs2="a20 a46" order="S"/>
                           <bond atomRefs2="a21 a50" order="S"/>
                           <bond atomRefs2="a21 a48" order="S"/>
                           <bond atomRefs2="a21 a49" order="S"/>
                        </bondArray>
                        <formula concise="C 16 H 29 N 3 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">266.19009999999986</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H29N3O2/c1-4-18(5-2)11-12-19-14(20)16(3,17-15(19)21)13-9-7-6-8-10-13/h13,17H,4-12H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,21,14,18,19,12,10,11,8,9,17,16,6,13,15,7,3,5,4,1,2/E:(1,2)(4,5)(7,8)(9,10)/CRV:14.3,15.3,20.1,21.1/rA:50O1O1NNNCCCCCCCC3CC3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3s6;s6;s6;s8;s9;s10s11;s1s4s7;s7;s2s3s4;s4;s5s16;s5;s5;s18;s19;s6;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s3;s14;s14;s14;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1275">0.000000 4.709578 0.000000 3.567975 2.383848 0.000000 2.369778 2.394125 2.252154 0.000000 4.733214 4.776913 5.873028 3.794378 0.000000 3.128094 4.678811 2.542685 3.507352 6.679909 0.000000 2.512563 3.625456 1.481472 2.380396 6.011807 1.569954 0.000000 4.608621 5.369417 3.122424 4.750583 8.073197 1.551908 2.592173 0.000000 3.507128 4.605975 3.070990 3.564117 6.019073 1.551790 2.593597 2.545726 0.000000 5.579535 6.652679 4.545836 5.978452 8.953817 2.564794 3.968630 1.548575 2.979011 0.000000 4.710612 6.052680 4.509944 5.086475 7.157083 2.564388 3.968951 2.979252 1.547575 2.544927 0.000000 5.800759 6.605395 4.866042 6.013837 8.473174 3.006879 4.477295 2.558000 2.557409 1.545759 1.545797 0.000000 1.258190 3.549752 2.338832 1.396447 4.668973 2.564386 1.554747 3.955714 2.983760 5.128798 4.422238 5.352494 0.000000 3.099540 4.580151 2.507439 3.416329 7.087046 2.595222 1.550777 3.124985 3.972293 4.535674 5.155421 5.443276 2.515051 0.000000 3.562867 1.256221 1.384945 1.438168 4.713522 3.539941 2.404856 4.391218 3.645443 5.714850 5.163293 5.784377 2.349964 3.455104 0.000000 2.995656 2.966969 3.663053 1.470031 2.482996 4.840866 3.813953 6.164905 4.654796 7.306848 6.086643 7.185704 2.545249 4.735756 2.553400 0.000000 3.533913 3.800149 4.518015 2.510264 1.479370 5.208062 4.597678 6.595135 4.570845 7.485541 5.781867 7.058957 3.320953 5.772094 3.485229 1.549177 0.000000 5.308613 6.145610 6.992480 4.920105 1.486188 7.369895 6.924344 8.824425 6.577140 9.525240 7.491475 8.926778 5.523223 8.017342 5.960489 3.724224 2.486401 0.000000 5.917300 4.704438 6.312437 4.481806 1.488160 7.484263 6.767388 8.743824 6.747049 9.657288 7.894976 9.099512 5.605862 7.893086 5.022594 3.241903 2.471489 2.492318 0.000000 4.924953 6.870817 7.337974 5.188215 2.520882 7.416321 6.977568 8.946737 6.817132 9.629885 7.692071 9.175838 5.473495 7.878542 6.454034 4.076138 3.156104 1.540805 3.818842 0.000000 7.023862 5.783057 7.546566 5.651823 2.526861 8.860555 8.013229 10.134559 8.222307 11.114638 9.403734 10.613330 6.792024 8.996248 6.204619 4.287010 3.794900 3.186070 1.540710 4.310175 0.000000 2.886308 5.553277 3.447776 4.002123 6.967915 1.110735 2.151097 2.175587 2.167297 2.811707 2.805182 3.378062 2.782903 2.742846 4.346352 5.215302 5.542591 7.502562 7.943831 7.327875 9.280604 0.000000 5.126298 4.840048 2.797901 4.735893 8.066527 2.186563 2.839553 1.111333 2.818726 2.174491 3.381496 2.824517 4.247374 3.512889 4.057424 6.153416 6.609035 8.934986 8.556115 9.232599 9.945322 3.093874 0.000000 4.869919 5.826332 3.472714 5.172002 8.702088 2.203462 2.825924 1.106170 3.515236 2.178656 3.984340 3.508273 4.281330 2.760656 4.823221 6.618626 7.240193 9.499386 9.413876 9.514751 10.737397 2.519616 1.785259 0.000000 2.875568 4.569763 3.388435 3.125612 5.102006 2.191975 2.816246 3.508388 1.106954 3.979993 2.181518 3.510267 2.584006 4.222601 3.599452 3.964403 3.689063 5.551469 5.963027 5.731400 7.420313 2.491519 3.833297 4.363562 0.000000 4.111315 3.929069 2.727494 3.477429 5.908061 2.183240 2.830171 2.824130 1.109267 3.392656 2.182893 2.839015 3.309476 4.300341 3.187815 4.558952 4.486201 6.618126 6.402022 7.089821 7.894166 3.084464 2.642794 3.839183 1.783979 0.000000 6.586247 7.273154 5.184332 6.851299 9.932711 3.520701 4.772716 2.186684 3.984047 1.107222 3.509462 2.192959 6.063541 5.171344 6.424534 8.222997 8.461155 10.556718 10.561622 10.705459 12.017417 3.819398 2.492461 2.503294 5.028881 4.219399 0.000000 5.508709 7.338391 5.145908 6.337815 9.236478 2.839426 4.276860 2.179973 3.391067 1.109591 2.824804 2.179230 5.298471 4.655110 6.293263 7.621207 7.786139 9.696099 10.080568 9.631229 11.516428 2.632577 3.088544 2.490918 4.211179 4.073889 1.779454 0.000000 4.588135 6.777317 5.115239 5.468655 7.427079 2.841913 4.279953 3.393991 2.180682 2.826568 1.109597 2.179503 4.589618 5.287785 5.777246 6.408992 6.089635 7.613048 8.330474 7.602173 9.801165 2.628491 4.067400 4.221780 2.488855 3.094433 3.838337 2.653635 0.000000 5.299048 6.311691 5.129737 5.481176 7.007546 3.520043 4.773085 3.983243 2.185640 3.508342 1.107048 2.191390 5.021616 6.084952 5.567448 6.296100 5.735565 7.225225 7.654423 7.560127 9.182541 3.811644 4.205131 5.031315 2.513768 2.499711 4.356371 3.836483 1.778918 0.000000 6.261179 6.233066 4.725672 6.049610 8.486442 3.421230 4.683457 2.839017 2.838767 2.180008 2.180182 1.109772 5.619680 5.743228 5.588586 7.216175 7.094054 9.044654 8.937865 9.467172 10.455432 4.066639 2.652710 3.836204 3.842306 2.669998 2.503984 3.092451 3.092642 2.501891 0.000000 6.677430 7.678837 5.971683 7.047278 9.305764 4.009219 5.526839 3.517984 3.518083 2.190267 2.191652 1.107005 6.344371 6.427299 6.871939 8.166711 7.929774 9.638309 9.951561 9.855421 11.477456 4.198067 3.834011 4.346280 4.349759 3.849332 2.537745 2.499700 2.500150 2.538434 1.780647 0.000000 4.536815 2.706981 1.017617 3.223761 6.741118 2.979462 2.221673 3.041521 3.554573 4.460267 4.823939 4.869501 3.332561 2.929659 2.102865 4.579783 5.413344 7.895404 7.043801 8.314893 8.266489 3.969151 2.416493 3.318456 4.099156 3.050819 4.898569 5.200762 5.530919 5.455809 4.570992 5.964080 0.000000 3.318197 4.348456 2.736236 3.305639 6.907071 3.550901 2.195202 4.138527 4.777179 5.598586 6.085109 6.446290 2.711815 1.103931 3.356572 4.464586 5.719319 7.941415 7.653279 7.800941 8.615721 3.741624 4.362743 3.774773 4.888499 4.982090 6.205115 5.757023 6.253309 6.945285 6.664448 7.460949 3.184043 0.000000 2.899654 5.492634 3.451266 3.955372 7.366071 2.816833 2.185037 3.465070 4.220811 4.645513 5.232880 5.609198 2.781250 1.103541 4.304862 5.146622 6.080512 8.137748 8.334614 7.800650 9.422296 2.505816 4.126968 3.030154 4.360290 4.792461 5.346409 4.498871 5.130105 6.206737 6.103158 6.493026 3.955772 1.790513 0.000000 4.150467 5.014656 2.826595 4.279841 8.032537 2.885555 2.206209 2.822623 4.350901 4.236419 5.376025 5.345511 3.493129 1.103473 4.005829 5.665054 6.685649 9.000003 8.745951 8.929484 9.875947 3.147882 3.114418 2.166780 4.837810 4.583118 4.657701 4.436991 5.579889 6.359763 5.577711 6.301425 2.861943 1.786548 1.795333 0.000000 2.797437 3.879902 4.297559 2.103886 2.758222 5.256748 4.166038 6.644073 5.258680 7.798805 6.657861 7.799425 2.740183 4.810316 3.356137 1.103007 2.175509 3.792507 3.757082 3.751171 4.535334 5.431198 6.771827 6.975700 4.502910 5.347208 8.744420 7.980152 6.820641 6.945020 7.952150 8.758546 5.252028 4.429405 5.042877 5.831026 0.000000 3.997898 2.552510 3.921066 2.080724 2.706464 5.559778 4.413693 6.743827 5.391313 7.964140 6.856296 7.848239 3.377139 5.258805 2.612364 1.103515 2.191138 4.143150 2.962279 4.715258 3.830540 6.063018 6.574035 7.172511 4.821006 5.103656 8.806314 8.381534 7.291494 7.031444 7.746749 8.863464 4.697667 4.838113 5.820098 6.094057 1.797309 0.000000 4.053124 3.429600 4.274304 2.701129 2.164751 5.019224 4.578352 6.274445 4.157869 7.088695 5.307465 6.511088 3.590350 5.926529 3.267936 2.186162 1.116363 3.089518 2.599501 4.024661 4.108078 5.524286 6.153844 7.034335 3.406087 3.858656 8.013668 7.515486 5.786463 5.139580 6.409918 7.373088 5.053843 5.983699 6.353441 6.719003 3.090941 2.578323 0.000000 3.000992 4.539960 4.732886 2.792775 2.122310 4.867251 4.477647 6.345321 4.202148 7.101192 5.274804 6.664743 3.124431 5.638357 3.960139 2.167679 1.104044 2.514206 3.377267 2.755104 4.633278 5.010336 6.531591 6.995606 3.179255 4.372288 8.138123 7.266168 5.408759 5.247666 6.858860 7.462941 5.681547 5.726562 5.762108 6.593582 2.459707 3.086802 1.787203 0.000000 6.357225 6.829470 7.910985 5.832790 2.103496 8.433292 7.937695 9.868949 7.619621 10.582746 8.524139 9.947006 6.540207 9.012962 6.794548 4.538564 3.401728 1.105300 2.548047 2.163413 2.740693 8.595963 9.929859 10.548299 6.614178 7.592656 11.601502 10.780837 8.674415 8.201486 10.015051 10.649788 8.785079 8.870675 9.164323 9.993592 4.584501 4.757041 3.913483 3.592556 0.000000 5.489985 6.328008 7.042003 5.159302 2.163791 7.181144 6.962600 8.591077 6.195152 9.135792 6.931225 8.384951 5.673845 8.187235 6.111119 4.183090 2.711506 1.119786 2.954363 2.189887 3.898656 7.329402 8.699299 9.360610 5.179517 6.231675 10.162841 9.319213 7.066734 6.530676 8.493215 9.014997 7.906980 8.253244 8.304143 9.118879 4.436066 4.682026 2.977499 2.557074 1.781243 0.000000 6.483308 5.164271 6.735947 5.083056 2.162055 7.747339 7.223329 8.955761 6.811833 9.732536 7.805064 9.008402 6.152720 8.478781 5.514812 4.014051 2.950608 2.697278 1.119658 4.206931 2.189743 8.243272 8.730465 9.724798 6.050691 6.406925 10.622400 10.193385 8.287708 7.413569 8.792062 9.788344 7.412928 8.353532 8.927579 9.285648 4.644794 3.831157 2.732322 3.722822 2.660339 2.754081 0.000000 5.742949 3.736716 5.571567 3.944573 2.107093 7.038470 6.217086 8.192714 6.396625 9.199606 7.643695 8.720358 5.214712 7.323013 4.230906 2.868133 2.509098 3.405882 1.106171 4.616960 2.164469 7.613989 7.902991 8.831202 5.748532 5.928409 10.041473 9.706654 8.180824 7.480695 8.473897 9.635012 6.222020 7.040672 7.886177 8.101472 3.582435 2.308895 2.431385 3.581355 3.621517 3.799921 1.779591 0.000000 3.956335 6.514663 6.646831 4.577593 2.815085 6.491732 6.124165 8.036380 5.976161 8.694605 6.836011 8.316262 4.632487 6.991448 5.918084 3.697826 2.899912 2.206068 4.269138 1.105232 5.006416 6.318327 8.405698 8.573112 4.886030 6.369721 9.781079 8.634708 6.670159 6.802023 8.687648 8.992506 7.643243 6.996176 6.836643 8.043887 3.328719 4.540495 3.795970 2.185011 3.100312 2.584545 4.681942 4.877827 0.000000 5.171268 7.040377 7.613474 5.384771 2.783179 7.905078 7.275588 9.437609 7.475263 10.243306 8.469858 9.913859 5.729244 8.018264 6.669684 4.155984 3.584696 2.182291 3.988701 1.103911 4.154578 7.808602 9.715876 9.912653 6.419552 7.731956 11.306995 10.238468 8.382149 8.429053 10.199938 10.650687 8.596903 7.797019 7.940282 9.095348 3.611459 4.668843 4.578640 3.375698 2.496388 3.106274 4.596972 4.743011 1.785009 0.000000 5.737917 7.898899 8.292502 6.198803 3.472344 8.154955 7.859687 9.683718 7.475379 10.240289 8.183951 9.707240 6.382647 8.772105 7.463600 5.149983 4.126930 2.188795 4.637257 1.106252 5.031238 7.988828 10.021788 10.280769 6.371377 7.809079 11.330829 10.177767 8.007097 7.971450 10.049392 10.294325 9.267543 8.758766 8.616799 9.819580 4.834051 5.803522 4.882332 3.618865 2.511303 2.501785 4.847884 5.530722 1.785327 1.796571 0.000000 7.468913 6.751517 8.369356 6.374233 2.836677 9.466110 8.706378 10.805768 8.763104 11.707553 9.853641 11.147030 7.396558 9.700409 7.067369 4.967909 4.272937 2.951053 2.207025 3.987176 1.105221 9.797135 10.690220 11.431638 7.879745 8.522380 12.653065 12.043011 10.168259 9.574487 11.052474 11.954936 9.139854 9.359220 10.032385 10.627432 5.087075 4.689949 4.666596 4.922031 2.169206 3.677281 2.573060 3.101973 4.866161 3.825731 4.508041 0.000000 6.802976 5.688879 7.417413 5.469205 2.776565 8.847809 7.847430 10.131941 8.394946 11.216504 9.675982 10.862455 6.597690 8.668601 6.073321 4.064891 3.946381 3.603264 2.181591 4.417929 1.103882 9.229524 9.973619 10.633297 7.603903 8.116895 12.116158 11.584172 10.033779 9.576133 10.746217 11.776462 8.155067 8.173371 9.080959 9.567850 4.117943 3.524462 4.454849 4.783948 3.287135 4.497072 3.106394 2.509717 5.044604 4.013945 5.239323 1.785999 0.000000 7.897469 6.036633 8.017613 6.308694 3.476071 9.502197 8.646995 10.687177 8.826513 11.675839 10.000697 11.133834 7.540534 9.655391 6.650374 5.040715 4.604111 4.159300 2.187430 5.377180 1.106087 10.014831 10.394400 11.311139 8.103779 8.378752 12.526839 12.158696 10.488610 9.734123 10.874867 12.002917 8.641431 9.256401 10.170400 10.469752 5.410681 4.422051 4.713855 5.521315 3.651577 4.726043 2.511820 2.497382 6.069010 5.253824 6.053595 1.784535 1.796675 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5022879 0.1467910 0.1367388</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= 257 257 257 257 258 MxSgAt= 50 MxSgA2= 50.</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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= 17020 NPrTT= 84783 LenC2= 14696 LenP2D= 45478.</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= 268 RedAO= T EigKep= 1.29D-03 NBF= 268</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 255 255 255 256 257 MxSgAt= 50 MxSgA2= 50.</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">-939.985117778984</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-940.168734809146</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.183617030162</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-940.326732896777</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.157998087632</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-939.303627604969</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.023105291808</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-940.490154342705</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.186526737737</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-940.561192377706</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.071038035000</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-940.574582765174</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.013390387468</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-940.574950825756</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000368060583</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-940.574972842938</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000022017182</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-940.574985676562</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000012833623</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-940.575461294322</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000475617761</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-940.575461342069</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000047746</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-940.575461508935</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000166867</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-940.575462054868</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000545932</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-940.575462109353</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000054486</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-940.575462110054</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000700</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-940.575462110258</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000205</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-940.575462110330</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">-940.575462110317</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000013</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">-940.575462110</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">9.373878779842e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.876733102465e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.155662097008e+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=659644839.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      237338 IEndB=      237338 NGot=   939524096 MDV=   289611678</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   289611678 LenY=   289539413</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=  36046 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">8.92388025e-01 -2.87223530e-01 -2.93557246e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="50">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="50">8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012609294 -0.012828549 0.045744886</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.030235461 0.009755103 -0.040605031</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006882556 0.006837522 -0.010929901</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008391174 -0.005738316 0.019691528</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002166773 0.002114633 0.003085162</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004020415 -0.008479798 -0.003945555</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000717716 0.005820290 -0.000544176</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005815254 -0.001773511 0.004281648</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001258834 -0.007916346 -0.000731863</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002358871 -0.001840310 -0.002540861</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000350186 -0.003620261 0.000780618</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002932240 -0.004554651 -0.000354816</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016794008 0.004770580 -0.012676151</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000835279 0.011673327 0.009654533</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.043555660 0.003481358 -0.005050456</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003719581 0.009680242 -0.002285656</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006625764 0.003554758 0.007616945</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001237645 -0.009558065 0.017040469</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015937133 0.008452944 0.010886911</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002672027 -0.012878990 -0.000564461</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012364423 0.001091832 -0.006454146</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001010922 0.000576268 0.007100223</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001787249 0.003050928 -0.008333699</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001134969 0.006654473 0.003289501</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007289634 0.001118202 0.003839925</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001355132 0.005588615 -0.005585143</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007142813 0.001584376 -0.001985391</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001304386 -0.002112230 0.007463788</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001076527 -0.003351931 0.007302136</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003907538 -0.005669751 -0.002893816</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000661241 0.001885113 -0.008029842</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004233562 -0.006285258 -0.001094265</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002499530 0.001130028 -0.003053916</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004062907 0.003785436 0.000062807</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002143930 -0.002561728 0.004429825</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004649584 -0.001002082 -0.003620386</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001567520 -0.000472799 0.004911225</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005125003 0.002759746 -0.003504627</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004456656 -0.000892602 -0.014100142</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000707668 -0.004865055 0.004047326</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006198359 0.005225589 -0.000638919</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000690396 -0.002185888 -0.015040318</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003381341 -0.000958039 -0.014055712</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008665246 0.003980997 0.001532162</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006440287 -0.001028952 -0.000269723</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000300462 0.003667805 0.004676741</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002785566 -0.006425813 -0.000526030</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004085949 -0.005283072 -0.000894340</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001386576 -0.001308460 0.005713176</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003422960 0.005352294 -0.002842192</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.045744886</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.009005800</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-940.601077080075</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-940.601102264803</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000025184729</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-940.601102250784</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000014019</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-940.601102328169</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000077385</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-940.601102329883</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001714</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-940.601102331275</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001392</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-940.601102331351</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000075</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-940.601102331381</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000030</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">-940.601102331</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">8</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.358343463350e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.798593399891e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.117697511614e+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=659644839.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      237338 IEndB=      237338 NGot=   939524096 MDV=   289611678</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   289611678 LenY=   289539413</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=  36046 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="268">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268</array>
                     <array dataType="xsd:string" dictRef="x:label" size="268">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="268">-18.754231 -18.746791 -14.051549 -14.034647 -13.981856 -10.036524 -10.013039 -9.971755 -9.931510 -9.917640 -9.915587 -9.913705 -9.913425 -9.903327 -9.902743 -9.897433 -9.893593 -9.893275 -9.893172 -9.877087 -9.875600 -0.985533 -0.956999 -0.896612 -0.843557 -0.828048 -0.762537 -0.717508 -0.696209 -0.680641 -0.673991 -0.663568 -0.645519 -0.607891 -0.588887 -0.573650 -0.553957 -0.551532 -0.538449 -0.522386 -0.502619 -0.500640 -0.464912 -0.451354 -0.437554 -0.432199 -0.418966 -0.411573 -0.405627 -0.393803 -0.393589 -0.391136 -0.381583 -0.381260 -0.376502 -0.371285 -0.364736 -0.361151 -0.355775 -0.346777 -0.341519 -0.334625 -0.329250 -0.326533 -0.325449 -0.320220 -0.311675 -0.306444 -0.305083 -0.302630 -0.301917 -0.287134 -0.283604 -0.278814 -0.271395 -0.263904 -0.237139 -0.234298 -0.224087 -0.213975 -0.155903 -0.054533 0.007405 0.046612 0.071567 0.079323 0.084273 0.087090 0.090463 0.093229 0.097092 0.100364 0.104184 0.107810 0.110907 0.117118 0.122125 0.126066 0.128453 0.134675 0.136427 0.140923 0.143013 0.150601 0.155737 0.157517 0.159026 0.165669 0.170934 0.172815 0.178401 0.181973 0.184556 0.187319 0.187774 0.191915 0.192272 0.194320 0.194929 0.201096 0.203110 0.204637 0.213570 0.216189 0.219526 0.222737 0.229060 0.230489 0.236499 0.247859 0.251655 0.260878 0.265381 0.270983 0.274368 0.280308 0.281755 0.295953 0.299007 0.301567 0.309388 0.312910 0.315701 0.324188 0.331857 0.334264 0.336736 0.347799 0.359266 0.363740 0.375088 0.380904 0.383970 0.388723 0.391487 0.395436 0.407922 0.421590 0.426995 0.432725 0.434132 0.444886 0.450351 0.458438 0.467697 0.469058 0.474906 0.484756 0.490748 0.500432 0.502461 0.513049 0.518058 0.522416 0.533973 0.536677 0.558607 0.587438 0.601321 0.639058 0.654491 0.671341 0.688481 0.704064 0.720163 0.731639 0.753378 0.772162 0.778555 0.801931 0.807648 0.823662 0.830884 0.845323 0.869243 0.877459 0.881457 0.886933 0.896335 0.907224 0.912931 0.924339 0.944140 0.954974 0.957677 0.966163 0.971955 0.982727 0.997039 1.000678 1.035165 1.053326 1.065619 1.067097 1.068930 1.081980 1.083295 1.100921 1.103359 1.108521 1.109332 1.115086 1.122752 1.130735 1.142668 1.151123 1.163284 1.175009 1.188919 1.209548 1.225780 1.234153 1.247314 1.262886 1.273544 1.320168 1.328212 1.360776 1.370591 1.400072 1.461985 1.476625 1.512183 1.529582 1.566484 1.672324 1.761169 22.372311 22.433040 22.503040 22.524214 22.546457 22.563783 22.597498 22.607405 22.626901 22.632278 22.649997 22.655062 22.665274 22.673266 22.691387 22.702363 31.484227 31.534547 31.549155 41.542758 41.573689</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="268">29.117030 29.117685 22.043808 22.044444 22.049599 15.958608 15.954973 15.958262 15.957514 15.957965 15.958129 15.959301 15.959184 15.955560 15.957410 15.958226 15.957263 15.958565 15.957856 15.957106 15.957092 2.198570 2.621632 2.303128 1.916110 1.793446 1.376404 1.557485 1.508393 1.393512 1.391145 1.442999 1.487926 1.677725 1.614242 1.552751 1.386694 1.377052 1.460004 1.558064 1.306039 1.194414 1.460658 1.171762 1.258540 1.117160 1.171803 1.209304 1.230700 1.059281 1.108019 1.202437 1.219974 1.496538 1.497953 1.355975 1.297169 1.885282 1.516637 1.342953 1.237898 1.203018 1.338753 1.238594 1.356053 1.352560 1.236695 1.190713 1.181012 1.152155 1.161717 1.300558 1.205726 1.096692 1.408721 1.372220 2.239410 2.195507 1.948556 2.383785 1.701367 2.230270 2.302279 1.437076 1.281074 1.141893 1.137827 1.294099 1.064165 1.157290 1.273250 1.166744 1.235507 1.276910 1.203494 1.379957 1.243964 1.204131 1.015964 1.259210 1.771876 1.157454 1.207747 1.398956 1.156753 1.231754 1.205816 1.323670 1.182775 1.409252 1.149337 1.336209 1.252851 1.357214 1.453989 1.262325 1.251756 1.184744 1.274228 1.382368 1.409710 1.371265 1.328272 1.364612 1.434131 1.335754 1.499780 1.521652 1.533767 1.742760 1.409776 1.520552 1.695989 1.739247 1.457369 1.357197 1.614703 1.501922 1.791216 1.529143 1.500198 1.555859 1.654305 1.551786 1.679999 1.757888 1.704181 1.674975 1.818160 1.593730 2.422243 1.714988 2.380965 2.309230 2.199795 2.217120 2.145763 2.352788 2.087734 2.028345 2.164914 1.925926 2.131278 1.977853 2.490950 2.503931 2.620871 2.549006 2.336948 1.996352 2.335234 2.606779 2.679341 2.170537 2.203929 2.399106 1.863060 1.980866 1.964168 1.882342 2.043447 2.143340 2.337714 1.849721 2.282993 2.355622 2.276233 2.433236 2.359670 2.532805 2.472180 2.716217 2.587594 2.695633 2.718780 2.639548 2.907009 2.785336 2.812148 2.886543 2.943974 2.862322 2.916264 2.958651 3.020038 3.023910 3.064073 2.977930 3.009868 2.947734 2.828531 2.781600 2.891086 2.692996 2.626485 2.642311 2.820496 2.606364 2.680758 2.633493 2.640762 2.689047 2.609928 2.641146 2.647927 2.783521 2.729611 2.853993 2.731534 2.706008 2.755263 2.799324 2.747047 2.838649 2.730532 2.855168 2.846694 2.890111 2.738185 3.056907 3.180671 3.479810 3.640281 3.831974 3.608748 5.125449 5.223390 57.399234 57.410601 57.403242 57.413775 57.409812 57.410702 57.409351 57.413421 57.398631 57.380709 57.383104 57.383619 57.376752 57.386659 57.384151 57.392155 80.072042 80.075603 80.072065 105.845122 105.840600</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">9.358343463350D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT7895.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-05-18T05:21:30.000+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="50">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="50">O O N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="50">-0.188970 -0.224431 -0.458063 -0.162575 -0.040119 -0.051211 0.273526 -0.480214 -0.455327 -0.428450 -0.434714 -0.393978 0.075740 -0.783231 0.144083 -0.420354 -0.342982 -0.326617 -0.318258 -0.742603 -0.745536 0.254131 0.192901 0.228620 0.221817 0.218229 0.205286 0.204374 0.202685 0.206096 0.195313 0.207819 0.315887 0.236398 0.243283 0.229556 0.257165 0.251718 0.206844 0.245177 0.230844 0.183328 0.194117 0.216951 0.222186 0.238244 0.219601 0.222664 0.235225 0.217823</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="268">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="268">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
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                                dataType="xsd:double"
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                        id="a45"
                        x3="-3.09334483"
                        y3="-2.16099871"
                        z3="2.2192818"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-4.69535189"
                        y3="-1.43289118"
                        z3="2.51876702"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-4.54781214"
                        y3="-3.19627516"
                        z3="2.20832224"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-6.61380497"
                        y3="-0.34589524"
                        z3="-0.60760418"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-5.90776075"
                        y3="1.24646889"
                        z3="-0.21305493"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-6.36889994"
                        y3="0.85486995"
                        z3="-1.90481236"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a3 a33" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a14 a34" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a14 a36" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a38" order="S"/>
                  <bond atomRefs2="a16 a37" order="S"/>
                  <bond atomRefs2="a17 a39" order="S"/>
                  <bond atomRefs2="a17 a40" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a42" order="S"/>
                  <bond atomRefs2="a18 a41" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a43" order="S"/>
                  <bond atomRefs2="a19 a44" order="S"/>
                  <bond atomRefs2="a20 a47" order="S"/>
                  <bond atomRefs2="a20 a45" order="S"/>
                  <bond atomRefs2="a20 a46" order="S"/>
                  <bond atomRefs2="a21 a50" order="S"/>
                  <bond atomRefs2="a21 a48" order="S"/>
                  <bond atomRefs2="a21 a49" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">266.19009999999986</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C16H29N3O2/c1-4-18(5-2)11-12-19-14(20)16(3,17-15(19)21)13-9-7-6-8-10-13/h13,17H,4-12H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,21,14,18,19,12,10,11,8,9,17,16,6,13,15,7,3,5,4,1,2/E:(1,2)(4,5)(7,8)(9,10)/CRV:14.3,15.3,20.1,21.1/rA:50O1O1NNNCCCCCCCC3CC3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3s6;s6;s6;s8;s9;s10s11;s1s4s7;s7;s2s3s4;s4;s5s16;s5;s5;s18;s19;s6;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s3;s14;s14;s14;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2035</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000052878</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">18-May-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">144</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C16H29N3O2)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="0.29817"
                        y3="-0.12379"
                        z3="2.21374"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.53151"
                        y3="2.37781"
                        z3="-1.68931"/>
                  <atom elementType="N"
                        id="a3"
                        x3="1.48244"
                        y3="1.77429"
                        z3="-0.56569"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-0.4669"
                        y3="1.06762"
                        z3="0.31346"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-3.85482"
                        y3="-0.61123"
                        z3="-0.00402"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.80341"
                        y3="-0.19959"
                        z3="0.34211"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.88885"
                        y3="1.03782"
                        z3="0.65382"/>
                  <atom elementType="C"
                        id="a8"
                        x3="4.17167"
                        y3="0.21734"
                        z3="-0.25992"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.10423"
                        y3="-1.23306"
                        z3="-0.58047"/>
                  <atom elementType="C"
                        id="a10"
                        x3="5.07456"
                        y3="-1.0114"
                        z3="-0.53024"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.00719"
                        y3="-2.46051"
                        z3="-0.8507"/>
                  <atom elementType="C"
                        id="a12"
                        x3="4.37175"
                        y3="-2.04136"
                        z3="-1.44381"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.50475"
                        y3="0.56628"
                        z3="1.18216"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.51226"
                        y3="1.98615"
                        z3="1.71067"/>
                  <atom elementType="C"
                        id="a15"
                        x3="0.11322"
                        y3="1.81477"
                        z3="-0.76985"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.91638"
                        y3="0.87003"
                        z3="0.45817"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.37961"
                        y3="-0.51487"
                        z3="-0.05895"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-4.35686"
                        y3="-1.94293"
                        z3="0.42409"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-4.51272"
                        y3="-0.08632"
                        z3="-1.23132"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-4.1596"
                        y3="-2.19827"
                        z3="1.93073"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-5.93518"
                        y3="0.44625"
                        z3="-0.97296"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.98511"
                        y3="-0.6877"
                        z3="1.32316"/>
                  <atom elementType="H"
                        id="a23"
                        x3="4.00242"
                        y3="0.74999"
                        z3="-1.22049"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.70193"
                        y3="0.91654"
                        z3="0.41355"/>
                  <atom elementType="H"
                        id="a25"
                        x3="1.15519"
                        y3="-1.56874"
                        z3="-0.12004"/>
                  <atom elementType="H"
                        id="a26"
                        x3="1.84761"
                        y3="-0.74566"
                        z3="-1.54331"/>
                  <atom elementType="H"
                        id="a27"
                        x3="6.02923"
                        y3="-0.6812"
                        z3="-0.98359"/>
                  <atom elementType="H"
                        id="a28"
                        x3="5.32884"
                        y3="-1.49409"
                        z3="0.43596"/>
                  <atom elementType="H"
                        id="a29"
                        x3="3.17454"
                        y3="-3.00678"
                        z3="0.1005"/>
                  <atom elementType="H"
                        id="a30"
                        x3="2.49034"
                        y3="-3.16131"
                        z3="-1.5343"/>
                  <atom elementType="H"
                        id="a31"
                        x3="4.21304"
                        y3="-1.59297"
                        z3="-2.44648"/>
                  <atom elementType="H"
                        id="a32"
                        x3="5.01757"
                        y3="-2.92897"
                        z3="-1.58709"/>
                  <atom elementType="H"
                        id="a33"
                        x3="2.12483"
                        y3="2.27065"
                        z3="-1.17929"/>
                  <atom elementType="H"
                        id="a34"
                        x3="1.81883"
                        y3="2.81302"
                        z3="1.94327"/>
                  <atom elementType="H"
                        id="a35"
                        x3="2.71132"
                        y3="1.42622"
                        z3="2.64055"/>
                  <atom elementType="H"
                        id="a36"
                        x3="3.45802"
                        y3="2.42436"
                        z3="1.3485"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-2.18467"
                        y3="0.96487"
                        z3="1.52384"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-2.41097"
                        y3="1.67541"
                        z3="-0.11147"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-1.98372"
                        y3="-0.67101"
                        z3="-1.09101"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-1.93308"
                        y3="-1.29397"
                        z3="0.58334"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-5.43841"
                        y3="-1.98074"
                        z3="0.19935"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-3.88318"
                        y3="-2.76881"
                        z3="-0.16538"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-4.53902"
                        y3="-0.86052"
                        z3="-2.03975"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-3.89054"
                        y3="0.74228"
                        z3="-1.61851"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-3.09335"
                        y3="-2.1610"
                        z3="2.21928"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-4.69535"
                        y3="-1.43289"
                        z3="2.51877"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-4.54781"
                        y3="-3.19627"
                        z3="2.20832"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-6.61381"
                        y3="-0.3459"
                        z3="-0.6076"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-5.90776"
                        y3="1.24647"
                        z3="-0.21306"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-6.3689"
                        y3="0.85487"
                        z3="-1.90481"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a3 a33" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a14 a34" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a14 a36" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a38" order="S"/>
                  <bond atomRefs2="a16 a37" order="S"/>
                  <bond atomRefs2="a17 a39" order="S"/>
                  <bond atomRefs2="a17 a40" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a42" order="S"/>
                  <bond atomRefs2="a18 a41" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a43" order="S"/>
                  <bond atomRefs2="a19 a44" order="S"/>
                  <bond atomRefs2="a20 a47" order="S"/>
                  <bond atomRefs2="a20 a45" order="S"/>
                  <bond atomRefs2="a20 a46" order="S"/>
                  <bond atomRefs2="a21 a50" order="S"/>
                  <bond atomRefs2="a21 a48" order="S"/>
                  <bond atomRefs2="a21 a49" order="S"/>
               </bondArray>
               <formula concise="C 16 H 29 N 3 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">266.19009999999986</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/C16H29N3O2/c1-4-18(5-2)11-12-19-14(20)16(3,17-15(19)21)13-9-7-6-8-10-13/h13,17H,4-12H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,21,14,18,19,12,10,11,8,9,17,16,6,13,15,7,3,5,4,1,2/E:(1,2)(4,5)(7,8)(9,10)/CRV:14.3,15.3,20.1,21.1/rA:50O1O1NNNCCCCCCCC3CC3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3s6;s6;s6;s8;s9;s10s11;s1s4s7;s7;s2s3s4;s4;s5s16;s5;s5;s18;s19;s6;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s3;s14;s14;s14;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16689.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=000052878-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">000052878</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="50">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="50">16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="50">15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="50">0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="50">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000172 0.000041 0.064685 0.017990</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-4.154113e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1804.4604538532</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">268</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">620</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">268</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">81</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">81</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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="0.298167"
                                 y3="-0.123793"
                                 z3="2.213739">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.531507"
                                 y3="2.377807"
                                 z3="-1.689306">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="1.48244"
                                 y3="1.774287"
                                 z3="-0.565691">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-0.466897"
                                 y3="1.067617"
                                 z3="0.313457">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-3.854816"
                                 y3="-0.611227"
                                 z3="-0.00402">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.803407"
                                 y3="-0.199589"
                                 z3="0.34211">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.888851"
                                 y3="1.037819"
                                 z3="0.653818">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="4.171671"
                                 y3="0.217344"
                                 z3="-0.259918">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.104234"
                                 y3="-1.233059"
                                 z3="-0.580468">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="5.074562"
                                 y3="-1.011395"
                                 z3="-0.530241">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.00719"
                                 y3="-2.460509"
                                 z3="-0.850704">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="4.371752"
                                 y3="-2.041358"
                                 z3="-1.443808">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.504746"
                                 y3="0.566279"
                                 z3="1.182155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.512263"
                                 y3="1.986148"
                                 z3="1.710673">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.113223"
                                 y3="1.814771"
                                 z3="-0.769847">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.916383"
                                 y3="0.870033"
                                 z3="0.458167">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.379609"
                                 y3="-0.514872"
                                 z3="-0.05895">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.356859"
                                 y3="-1.94293"
                                 z3="0.424089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.512719"
                                 y3="-0.086324"
                                 z3="-1.231318">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.159595"
                                 y3="-2.198265"
                                 z3="1.930732">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-5.935181"
                                 y3="0.446252"
                                 z3="-0.97296">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.98511"
                                 y3="-0.687698"
                                 z3="1.323164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.002419"
                                 y3="0.749989"
                                 z3="-1.220494">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.701929"
                                 y3="0.916544"
                                 z3="0.413548">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.155193"
                                 y3="-1.568735"
                                 z3="-0.120044">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.847614"
                                 y3="-0.74566"
                                 z3="-1.543308">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="6.029227"
                                 y3="-0.681195"
                                 z3="-0.983589">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="5.328838"
                                 y3="-1.494089"
                                 z3="0.435959">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.174542"
                                 y3="-3.006785"
                                 z3="0.100495">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.490341"
                                 y3="-3.161312"
                                 z3="-1.534295">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="4.213038"
                                 y3="-1.592972"
                                 z3="-2.446482">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="5.017568"
                                 y3="-2.928968"
                                 z3="-1.587092">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="2.124833"
                                 y3="2.270651"
                                 z3="-1.179286">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="1.81883"
                                 y3="2.813018"
                                 z3="1.943266">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="2.711315"
                                 y3="1.426221"
                                 z3="2.640545">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="3.458021"
                                 y3="2.424355"
                                 z3="1.348501">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-2.184675"
                                 y3="0.964868"
                                 z3="1.523836">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-2.410973"
                                 y3="1.675412"
                                 z3="-0.111473">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-1.983715"
                                 y3="-0.671011"
                                 z3="-1.091012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-1.933078"
                                 y3="-1.293965"
                                 z3="0.583341">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-5.43841"
                                 y3="-1.980741"
                                 z3="0.199354">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-3.883177"
                                 y3="-2.768807"
                                 z3="-0.165379">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-4.539016"
                                 y3="-0.860518"
                                 z3="-2.039752">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-3.890539"
                                 y3="0.742284"
                                 z3="-1.618507">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-3.093345"
                                 y3="-2.160999"
                                 z3="2.219282">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-4.695352"
                                 y3="-1.432891"
                                 z3="2.518767">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-4.547812"
                                 y3="-3.196275"
                                 z3="2.208322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-6.613805"
                                 y3="-0.345895"
                                 z3="-0.607604">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-5.907761"
                                 y3="1.246469"
                                 z3="-0.213055">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-6.3689"
                                 y3="0.85487"
                                 z3="-1.904812">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a33" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a38" order="S"/>
                           <bond atomRefs2="a16 a37" order="S"/>
                           <bond atomRefs2="a17 a39" order="S"/>
                           <bond atomRefs2="a17 a40" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a42" order="S"/>
                           <bond atomRefs2="a18 a41" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a43" order="S"/>
                           <bond atomRefs2="a19 a44" order="S"/>
                           <bond atomRefs2="a20 a47" order="S"/>
                           <bond atomRefs2="a20 a45" order="S"/>
                           <bond atomRefs2="a20 a46" order="S"/>
                           <bond atomRefs2="a21 a50" order="S"/>
                           <bond atomRefs2="a21 a48" order="S"/>
                           <bond atomRefs2="a21 a49" order="S"/>
                        </bondArray>
                        <formula concise="C 16 H 29 N 3 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">266.19009999999986</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H29N3O2/c1-4-18(5-2)11-12-19-14(20)16(3,17-15(19)21)13-9-7-6-8-10-13/h13,17H,4-12H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,21,14,18,19,12,10,11,8,9,17,16,6,13,15,7,3,5,4,1,2/E:(1,2)(4,5)(7,8)(9,10)/CRV:14.3,15.3,20.1,21.1/rA:50O1O1NNNCCCCCCCC3CC3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3s6;s6;s6;s8;s9;s10s11;s1s4s7;s7;s2s3s4;s4;s5s16;s5;s5;s18;s19;s6;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s3;s14;s14;s14;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1275">0.000000 4.709578 0.000000 3.567974 2.383848 0.000000 2.369779 2.394124 2.252154 0.000000 4.733214 4.776913 5.873028 3.794378 0.000000 3.128093 4.678811 2.542684 3.507352 6.679909 0.000000 2.512563 3.625456 1.481471 2.380395 6.011806 1.569953 0.000000 4.608621 5.369417 3.122424 4.750583 8.073197 1.551908 2.592173 0.000000 3.507127 4.605975 3.070989 3.564117 6.019073 1.551790 2.593596 2.545725 0.000000 5.579535 6.652679 4.545836 5.978452 8.953817 2.564794 3.968631 1.548576 2.979011 0.000000 4.710611 6.052680 4.509944 5.086475 7.157083 2.564389 3.968950 2.979252 1.547576 2.544927 0.000000 5.800759 6.605395 4.866042 6.013837 8.473174 3.006879 4.477294 2.558000 2.557409 1.545759 1.545797 0.000000 1.258189 3.549752 2.338832 1.396448 4.668973 2.564385 1.554746 3.955713 2.983759 5.128798 4.422238 5.352494 0.000000 3.099540 4.580152 2.507440 3.416329 7.087046 2.595222 1.550778 3.124985 3.972293 4.535674 5.155421 5.443276 2.515051 0.000000 3.562867 1.256221 1.384945 1.438168 4.713522 3.539941 2.404856 4.391219 3.645443 5.714850 5.163294 5.784378 2.349965 3.455104 0.000000 2.995656 2.966969 3.663053 1.470031 2.482996 4.840865 3.813953 6.164905 4.654795 7.306848 6.086643 7.185704 2.545249 4.735756 2.553399 0.000000 3.533913 3.800149 4.518015 2.510264 1.479371 5.208062 4.597677 6.595134 4.570845 7.485540 5.781867 7.058956 3.320954 5.772095 3.485229 1.549177 0.000000 5.308613 6.145610 6.992480 4.920105 1.486189 7.369896 6.924344 8.824425 6.577140 9.525240 7.491475 8.926779 5.523223 8.017343 5.960489 3.724224 2.486402 0.000000 5.917301 4.704439 6.312437 4.481806 1.488160 7.484264 6.767388 8.743824 6.747049 9.657289 7.894976 9.099513 5.605863 7.893087 5.022595 3.241904 2.471489 2.492318 0.000000 4.924954 6.870817 7.337974 5.188216 2.520882 7.416321 6.977567 8.946737 6.817133 9.629886 7.692072 9.175839 5.473495 7.878542 6.454034 4.076138 3.156105 1.540806 3.818842 0.000000 7.023861 5.783057 7.546565 5.651822 2.526861 8.860555 8.013229 10.134559 8.222307 11.114638 9.403734 10.613330 6.792024 8.996248 6.204618 4.287010 3.794900 3.186069 1.540709 4.310174 0.000000 2.886308 5.553278 3.447776 4.002123 6.967916 1.110735 2.151097 2.175587 2.167297 2.811708 2.805182 3.378062 2.782903 2.742845 4.346353 5.215302 5.542591 7.502563 7.943832 7.327876 9.280604 0.000000 5.126298 4.840048 2.797901 4.735893 8.066527 2.186563 2.839553 1.111334 2.818726 2.174492 3.381497 2.824517 4.247374 3.512890 4.057424 6.153416 6.609035 8.934987 8.556115 9.232600 9.945322 3.093874 0.000000 4.869919 5.826331 3.472714 5.172002 8.702088 2.203461 2.825924 1.106169 3.515235 2.178656 3.984339 3.508272 4.281330 2.760656 4.823221 6.618626 7.240192 9.499386 9.413876 9.514751 10.737397 2.519615 1.785259 0.000000 2.875568 4.569763 3.388434 3.125612 5.102007 2.191975 2.816246 3.508387 1.106954 3.979993 2.181517 3.510267 2.584006 4.222601 3.599452 3.964404 3.689063 5.551470 5.963028 5.731401 7.420313 2.491520 3.833297 4.363561 0.000000 4.111314 3.929068 2.727493 3.477429 5.908061 2.183240 2.830170 2.824130 1.109267 3.392656 2.182893 2.839015 3.309475 4.300340 3.187814 4.558952 4.486201 6.618126 6.402023 7.089822 7.894166 3.084464 2.642794 3.839182 1.783979 0.000000 6.586247 7.273153 5.184332 6.851299 9.932711 3.520701 4.772717 2.186684 3.984047 1.107223 3.509462 2.192959 6.063541 5.171344 6.424534 8.222997 8.461155 10.556719 10.561622 10.705459 12.017417 3.819398 2.492461 2.503294 5.028881 4.219399 0.000000 5.508708 7.338390 5.145907 6.337814 9.236478 2.839426 4.276860 2.179973 3.391066 1.109591 2.824804 2.179229 5.298470 4.655109 6.293263 7.621207 7.786139 9.696098 10.080568 9.631229 11.516427 2.632577 3.088545 2.490917 4.211178 4.073888 1.779454 0.000000 4.588134 6.777316 5.115238 5.468655 7.427079 2.841913 4.279952 3.393991 2.180682 2.826568 1.109596 2.179503 4.589617 5.287785 5.777246 6.408991 6.089634 7.613048 8.330474 7.602173 9.801164 2.628492 4.067400 4.221780 2.488854 3.094432 3.838337 2.653635 0.000000 5.299048 6.311690 5.129736 5.481175 7.007545 3.520044 4.773084 3.983243 2.185640 3.508342 1.107048 2.191390 5.021616 6.084952 5.567448 6.296099 5.735565 7.225225 7.654423 7.560127 9.182540 3.811645 4.205131 5.031314 2.513768 2.499711 4.356371 3.836483 1.778918 0.000000 6.261179 6.233066 4.725672 6.049611 8.486443 3.421231 4.683457 2.839017 2.838767 2.180008 2.180183 1.109773 5.619680 5.743228 5.588587 7.216175 7.094054 9.044655 8.937866 9.467173 10.455432 4.066640 2.652711 3.836203 3.842306 2.669998 2.503984 3.092451 3.092642 2.501891 0.000000 6.677430 7.678837 5.971683 7.047279 9.305764 4.009219 5.526839 3.517984 3.518084 2.190267 2.191653 1.107005 6.344371 6.427299 6.871939 8.166711 7.929773 9.638309 9.951561 9.855422 11.477455 4.198067 3.834012 4.346280 4.349759 3.849332 2.537746 2.499700 2.500150 2.538434 1.780647 0.000000 4.536815 2.706981 1.017617 3.223761 6.741118 2.979462 2.221673 3.041521 3.554573 4.460268 4.823940 4.869501 3.332562 2.929660 2.102865 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4.837810 4.583117 4.657702 4.436991 5.579889 6.359764 5.577711 6.301425 2.861944 1.786547 1.795333 0.000000 2.797437 3.879902 4.297559 2.103886 2.758222 5.256748 4.166037 6.644073 5.258680 7.798806 6.657861 7.799426 2.740183 4.810317 3.356136 1.103007 2.175509 3.792508 3.757082 3.751171 4.535333 5.431199 6.771828 6.975700 4.502911 5.347208 8.744420 7.980152 6.820640 6.945020 7.952151 8.758546 5.252028 4.429405 5.042877 5.831026 0.000000 3.997898 2.552510 3.921066 2.080724 2.706464 5.559777 4.413693 6.743827 5.391313 7.964140 6.856296 7.848239 3.377139 5.258805 2.612363 1.103515 2.191138 4.143151 2.962280 4.715258 3.830540 6.063018 6.574035 7.172510 4.821006 5.103656 8.806314 8.381533 7.291493 7.031444 7.746749 8.863464 4.697666 4.838113 5.820097 6.094057 1.797309 0.000000 4.053124 3.429600 4.274304 2.701129 2.164750 5.019224 4.578351 6.274446 4.157870 7.088695 5.307465 6.511089 3.590350 5.926529 3.267936 2.186162 1.116362 3.089518 2.599501 4.024661 4.108077 5.524287 6.153845 7.034335 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3.581354 3.621517 3.799920 1.779591 0.000000 3.956336 6.514663 6.646831 4.577593 2.815085 6.491732 6.124165 8.036380 5.976161 8.694606 6.836011 8.316262 4.632487 6.991449 5.918084 3.697826 2.899913 2.206069 4.269138 1.105233 5.006416 6.318327 8.405699 8.573112 4.886031 6.369721 9.781080 8.634708 6.670159 6.802023 8.687649 8.992506 7.643243 6.996177 6.836643 8.043888 3.328719 4.540496 3.795970 2.185010 3.100312 2.584545 4.681943 4.877827 0.000000 5.171268 7.040377 7.613474 5.384772 2.783179 7.905078 7.275587 9.437609 7.475263 10.243307 8.469858 9.913859 5.729244 8.018264 6.669684 4.155984 3.584697 2.182291 3.988701 1.103910 4.154577 7.808603 9.715877 9.912653 6.419552 7.731956 11.306995 10.238468 8.382148 8.429053 10.199938 10.650687 8.596903 7.797019 7.940281 9.095348 3.611459 4.668843 4.578640 3.375697 2.496388 3.106274 4.596972 4.743010 1.785010 0.000000 5.737917 7.898899 8.292501 6.198803 3.472344 8.154955 7.859686 9.683718 7.475378 10.240289 8.183951 9.707240 6.382646 8.772105 7.463600 5.149983 4.126930 2.188795 4.637257 1.106252 5.031238 7.988828 10.021788 10.280769 6.371377 7.809079 11.330829 10.177766 8.007096 7.971449 10.049392 10.294324 9.267543 8.758766 8.616798 9.819579 4.834051 5.803522 4.882331 3.618865 2.511302 2.501784 4.847883 5.530721 1.785327 1.796571 0.000000 7.468913 6.751517 8.369356 6.374233 2.836677 9.466110 8.706377 10.805768 8.763104 11.707553 9.853641 11.147031 7.396558 9.700410 7.067369 4.967909 4.272937 2.951053 2.207025 3.987176 1.105221 9.797135 10.690220 11.431638 7.879745 8.522380 12.653065 12.043010 10.168258 9.574487 11.052475 11.954936 9.139854 9.359220 10.032384 10.627432 5.087075 4.689949 4.666596 4.922031 2.169206 3.677281 2.573059 3.101973 4.866161 3.825731 4.508041 0.000000 6.802977 5.688879 7.417413 5.469205 2.776565 8.847810 7.847430 10.131942 8.394946 11.216505 9.675982 10.862456 6.597690 8.668602 6.073321 4.064891 3.946382 3.603265 2.181591 4.417929 1.103882 9.229525 9.973620 10.633297 7.603903 8.116895 12.116158 11.584172 10.033778 9.576133 10.746218 11.776462 8.155067 8.173372 9.080959 9.567850 4.117944 3.524463 4.454848 4.783948 3.287135 4.497072 3.106393 2.509718 5.044605 4.013945 5.239323 1.785998 0.000000 7.897470 6.036633 8.017613 6.308694 3.476071 9.502198 8.646994 10.687177 8.826513 11.675839 10.000697 11.133834 7.540534 9.655391 6.650374 5.040715 4.604111 4.159300 2.187430 5.377180 1.106087 10.014831 10.394400 11.311138 8.103779 8.378752 12.526839 12.158696 10.488609 9.734123 10.874868 12.002918 8.641431 9.256402 10.170399 10.469752 5.410681 4.422052 4.713855 5.521315 3.651577 4.726043 2.511820 2.497383 6.069010 5.253824 6.053595 1.784535 1.796675 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C16H29N3O2</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="-0.286262"
                                 y3="0.12354"
                                 z3="2.211131">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.390247"
                                 y3="-2.482387"
                                 z3="-1.653012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-1.580594"
                                 y3="-1.817901"
                                 z3="-0.488119">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="0.404478"
                                 y3="-1.124958"
                                 z3="0.319047">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="3.809632"
                                 y3="0.486836"
                                 z3="-0.133007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.84203"
                                 y3="0.199276"
                                 z3="0.409109">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.939824"
                                 y3="-1.046256"
                                 z3="0.72443">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-4.233626"
                                 y3="-0.207705"
                                 z3="-0.144285">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.152146"
                                 y3="1.198646"
                                 z3="-0.557003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-5.123143"
                                 y3="1.029923"
                                 z3="-0.418369">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.041747"
                                 y3="2.434989"
                                 z3="-0.830967">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-4.429427"
                                 y3="2.025935"
                                 z3="-1.375494">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.533575"
                                 y3="-0.586684"
                                 z3="1.20244">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.548749"
                                 y3="-1.958711"
                                 z3="1.820582">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.218597"
                                 y3="-1.886947"
                                 z3="-0.729512">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.860593"
                                 y3="-0.949303"
                                 z3="0.418374">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.332054"
                                 y3="0.414907"
                                 z3="-0.144303">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.345845"
                                 y3="1.819218"
                                 z3="0.249082">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.423536"
                                 y3="-0.07789"
                                 z3="-1.365414">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.195752"
                                 y3="2.112985"
                                 z3="1.754159">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="5.843651"
                                 y3="-0.628968"
                                 z3="-1.134392">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.987603"
                                 y3="0.713201"
                                 z3="1.382979">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.100661"
                                 y3="-0.765453"
                                 z3="-1.096283">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.756168"
                                 y3="-0.88169"
                                 z3="0.560204">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.184927"
                                 y3="1.528398"
                                 z3="-0.131446">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.931168"
                                 y3="0.684552"
                                 z3="-1.514786">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-6.09569"
                                 y3="0.705908"
                                 z3="-0.836827">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-5.341761"
                                 y3="1.539352"
                                 z3="0.542818">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.172851"
                                 y3="3.006111"
                                 z3="0.111283">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.532868"
                                 y3="3.110575"
                                 z3="-1.545237">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.30678"
                                 y3="1.551613"
                                 z3="-2.371271">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-5.064109"
                                 y3="2.921066"
                                 z3="-1.52171">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.248371"
                                 y3="-2.317177"
                                 z3="-1.071507">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-1.862924"
                                 y3="-2.791875"
                                 z3="2.053268">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-2.711914"
                                 y3="-1.373889"
                                 z3="2.742082">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-3.511612"
                                 y3="-2.388718"
                                 z3="1.495558">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="2.157419"
                                 y3="-1.023932"
                                 z3="1.478067">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="2.325258"
                                 y3="-1.77622"
                                 z3="-0.145575">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="1.909675"
                                 y3="0.553818"
                                 z3="-1.168297">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="1.917045"
                                 y3="1.216407"
                                 z3="0.491528">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="5.421058"
                                 y3="1.83296"
                                 z3="-0.006684">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="3.869498"
                                 y3="2.63925"
                                 z3="-0.346367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="4.439813"
                                 y3="0.676681"
                                 z3="-2.192452">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="3.776832"
                                 y3="-0.904345"
                                 z3="-1.715213">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="3.137654"
                                 y3="2.101009"
                                 z3="2.073255">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="4.735112"
                                 y3="1.352317"
                                 z3="2.344999">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="4.608343"
                                 y3="3.110288"
                                 z3="1.996955">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="6.545538"
                                 y3="0.159552"
                                 z3="-0.807125">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="5.824438"
                                 y3="-1.410661"
                                 z3="-0.3552">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="6.24383"
                                 y3="-1.066673"
                                 z3="-2.068041">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a33" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a38" order="S"/>
                           <bond atomRefs2="a16 a37" order="S"/>
                           <bond atomRefs2="a17 a39" order="S"/>
                           <bond atomRefs2="a17 a40" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a42" order="S"/>
                           <bond atomRefs2="a18 a41" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a43" order="S"/>
                           <bond atomRefs2="a19 a44" order="S"/>
                           <bond atomRefs2="a20 a47" order="S"/>
                           <bond atomRefs2="a20 a45" order="S"/>
                           <bond atomRefs2="a20 a46" order="S"/>
                           <bond atomRefs2="a21 a50" order="S"/>
                           <bond atomRefs2="a21 a48" order="S"/>
                           <bond atomRefs2="a21 a49" order="S"/>
                        </bondArray>
                        <formula concise="C 16 H 29 N 3 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">266.19009999999986</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H29N3O2/c1-4-18(5-2)11-12-19-14(20)16(3,17-15(19)21)13-9-7-6-8-10-13/h13,17H,4-12H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,21,14,18,19,12,10,11,8,9,17,16,6,13,15,7,3,5,4,1,2/E:(1,2)(4,5)(7,8)(9,10)/CRV:14.3,15.3,20.1,21.1/rA:50O1O1NNNCCCCCCCC3CC3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3s6;s6;s6;s8;s9;s10s11;s1s4s7;s7;s2s3s4;s4;s5s16;s5;s5;s18;s19;s6;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s3;s14;s14;s14;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5022879 0.1467910 0.1367388</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= 17020 NPrTT= 84783 LenC2= 14696 LenP2D= 45478.</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= 268 RedAO= T EigKep= 1.29D-03 NBF= 268</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 255 255 255 256 257 MxSgAt= 50 MxSgA2= 50.</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">-940.029293295127</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-940.188320684158</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.159027389031</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-940.310685384604</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.122364700446</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-939.416170461512</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.894514923092</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-940.543414219051</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.127243757539</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-940.597116854674</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.053702635623</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-940.600551360165</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003434505492</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-940.600661004936</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000109644771</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-940.600704727789</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000043722853</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-940.600708717744</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003989954</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-940.601063222340</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000354504596</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-940.601063935325</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000712985</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-940.601063871262</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000064063</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-940.601063966957</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000095695</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-940.601063982312</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000015355</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-940.601063982756</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000444</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-940.601063982832</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000075</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-940.601063982859</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000027</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">-940.601063983</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">9.358345386506e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.798593622218e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.117697565731e+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=659645291.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      237790 IEndB=      237790 NGot=   939524096 MDV=   289611226</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   289611226 LenY=   289538961</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=  36046 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=    50.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     51 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=11111111111111111111111111111111111111111111111111</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= 939523324 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=659422015.</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= 36046 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 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">150 vectors produced by pass 0 Test12= 1.51D-14 1.00D-09 XBig12= 2.13D+02 4.64D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 150 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">150 vectors produced by pass 1 Test12= 1.51D-14 1.00D-09 XBig12= 4.99D+01 2.01D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">150 vectors produced by pass 2 Test12= 1.51D-14 1.00D-09 XBig12= 1.16D-01 3.48D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">150 vectors produced by pass 3 Test12= 1.51D-14 1.00D-09 XBig12= 6.31D-05 6.84D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">69 vectors produced by pass 4 Test12= 1.51D-14 1.00D-09 XBig12= 6.60D-09 5.24D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">4 vectors produced by pass 5 Test12= 1.51D-14 1.00D-09 XBig12= 4.37D-13 6.55D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 1.51D-14 1.00D-09 XBig12= 3.07D-16 1.42D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.31D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 675 with 153 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 196.46 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">234.229 -3.186 178.906 -7.922 9.725 176.241</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">331.003 -8.062 294.868 -22.623 50.868 332.014</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">PT5288.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-05-18T05:43:53.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="81">-18.75423 -18.74679 -14.05155 -14.03465 -13.98186 -10.03652 -10.01304 -9.97175 -9.93151 -9.91764 -9.91558 -9.91370 -9.91342 -9.90332 -9.90274 -9.89743 -9.89359 -9.89328 -9.89317 -9.87709 -9.87560 -0.98553 -0.95700 -0.89661 -0.84356 -0.82805 -0.76254 -0.71751 -0.69621 -0.68064 -0.67399 -0.66357 -0.64552 -0.60789 -0.58889 -0.57365 -0.55396 -0.55153 -0.53845 -0.52239 -0.50262 -0.50064 -0.46491 -0.45135 -0.43756 -0.43220 -0.41897 -0.41157 -0.40563 -0.39380 -0.39359 -0.39114 -0.38158 -0.38126 -0.37650 -0.37128 -0.36473 -0.36115 -0.35577 -0.34678 -0.34152 -0.33463 -0.32925 -0.32653 -0.32545 -0.32022 -0.31168 -0.30645 -0.30508 -0.30263 -0.30192 -0.28714 -0.28360 -0.27882 -0.27140 -0.26390 -0.23714 -0.23430 -0.22409 -0.21397 -0.15590</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="187">-0.05453 0.00740 0.04661 0.07157 0.07932 0.08428 0.08709 0.09046 0.09323 0.09709 0.10036 0.10418 0.10781 0.11091 0.11712 0.12213 0.12607 0.12845 0.13468 0.13643 0.14092 0.14301 0.15060 0.15574 0.15752 0.15903 0.16567 0.17093 0.17282 0.17840 0.18197 0.18456 0.18732 0.18777 0.19191 0.19227 0.19432 0.19493 0.20109 0.20311 0.20464 0.21357 0.21619 0.21953 0.22273 0.22906 0.23049 0.23650 0.24786 0.25164 0.26088 0.26538 0.27099 0.27437 0.28031 0.28175 0.29595 0.29901 0.30157 0.30939 0.31291 0.31570 0.32419 0.33186 0.33426 0.33674 0.34780 0.35926 0.36374 0.37509 0.38091 0.38397 0.38873 0.39149 0.39544 0.40792 0.42159 0.42700 0.43273 0.43413 0.44490 0.45035 0.45844 0.46770 0.46906 0.47491 0.48476 0.49075 0.50043 0.50246 0.51305 0.51806 0.52242 0.53397 0.53668 0.55861 0.58744 0.60133 0.63906 0.65450 0.67135 0.68848 0.70407 0.72017 0.73165 0.75339 0.77216 0.77857 0.80194 0.80765 0.82367 0.83089 0.84533 0.86924 0.87746 0.88146 0.88694 0.89634 0.90724 0.91293 0.92434 0.94414 0.95498 0.95768 0.96616 0.97195 0.98272 0.99704 1.00068 1.03517 1.05333 1.06562 1.06710 1.06893 1.08198 1.08329 1.10092 1.10336 1.10852 1.10933 1.11509 1.12275 1.13073 1.14267 1.15112 1.16328 1.17501 1.18892 1.20955 1.22578 1.23415 1.24732 1.26289 1.27355 1.32017 1.32821 1.36078 1.37059 1.40008 1.46199 1.47663 1.51219 1.52958 1.56648 1.67232 1.76117 22.37231 22.43304 22.50304 22.52422 22.54646 22.56378 22.59750 22.60741 22.62690 22.63228 22.65000 22.65506 22.66528 22.67327 22.69139 22.70236 31.48423 31.53455 31.54915 41.54276 41.57369</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="50">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="50">O O N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="50">-0.222206 -0.245458 -0.445922 -0.189048 -0.101988 -0.003020 0.220437 -0.460102 -0.447586 -0.408690 -0.413875 -0.385971 0.117254 -0.738430 0.177157 -0.369682 -0.363992 -0.329790 -0.330857 -0.672832 -0.673141 0.222339 0.184785 0.208630 0.223340 0.203837 0.200931 0.198075 0.197502 0.202445 0.190323 0.203560 0.320281 0.234775 0.244721 0.220968 0.253361 0.237717 0.210293 0.231976 0.204190 0.188486 0.190501 0.221390 0.222064 0.226108 0.203971 0.206386 0.226811 0.207974</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="21">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="21">O O N N N C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="21">-0.222206 -0.245458 -0.125640 -0.189048 -0.101988 0.219319 0.220437 -0.066687 -0.020409 -0.009684 -0.013927 0.007912 0.117254 -0.037967 0.177157 0.121397 0.078276 0.062886 0.081034 -0.020690 -0.031969</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">-1.09454221e+00 3.86938408e-01 -2.39506927e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.34228516e+02 -3.18636227e+00 1.78906065e+02 -7.92213783e+00 9.72499781e+00 1.76240501e+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">0.0001 0.0005 0.0007 2.5135 7.0104 17.5240 19.8839 23.2809 26.5337</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="144">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="144">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
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                        <array dataType="xsd:double" dictRef="cc:redmass" size="144">3.6564 3.3676 4.3144 3.0398 3.0248 4.3804 3.1422 2.1696 3.1187 3.9313 4.7334 1.7628 1.3800 1.3326 1.8600 2.6670 1.7389 2.2177 2.0048 3.1826 2.0804 3.0905 3.4093 3.0259 1.9661 3.0684 4.0454 2.7290 3.0196 2.7756 1.1890 1.6979 2.6248 3.9138 8.3855 3.6366 4.0866 6.9926 5.0900 5.0764 2.6181 1.2815 1.5088 2.1894 1.1388 1.3439 2.2636 1.7391 1.5569 2.4091 1.9964 2.2243 2.0303 1.9743 2.2479 1.9320 2.6105 3.0754 1.6180 1.3892 1.8250 2.1375 2.0510 2.0718 2.1954 1.8101 2.6459 1.7360 2.5437 3.0306 2.6307 1.8560 2.3480 2.2465 1.9139 1.5767 1.3433 1.2837 1.2910 1.2638 1.2519 1.4673 1.2593 1.3206 1.5560 1.4426 1.3761 1.4932 1.5236 1.8720 1.4783 1.3679 1.8632 1.4040 1.2747 1.2399 1.2349 1.6121 1.1080 1.0876 1.0911 1.0882 1.0545 1.0554 1.0694 1.0750 1.0545 1.0946 1.0547 1.0508 1.0716 1.0710 1.0778 11.0067 9.8012 1.0720 1.0714 1.0706 1.0648 1.0662 1.0608 1.0614 1.0662 1.0760 1.0358 1.0357 1.0351 1.0879 1.0958 1.0967 1.0595 1.0969 1.0876 1.1026 1.1035 1.0893 1.0988 1.0981 1.1003 1.1002 1.1001 1.1006 1.1060 1.0795</array>
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                        z3="-0.259918"/>
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                        id="a9"
                        x3="2.104234"
                        y3="-1.233059"
                        z3="-0.580468"/>
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                        id="a10"
                        x3="5.074562"
                        y3="-1.011395"
                        z3="-0.530241"/>
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                        id="a11"
                        x3="3.00719"
                        y3="-2.460509"
                        z3="-0.850704"/>
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                        id="a12"
                        x3="4.371752"
                        y3="-2.041358"
                        z3="-1.443808"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.504746"
                        y3="0.566279"
                        z3="1.182155"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.512263"
                        y3="1.986148"
                        z3="1.710673"/>
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                        id="a15"
                        x3="0.113223"
                        y3="1.814771"
                        z3="-0.769847"/>
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                        id="a16"
                        x3="-1.916383"
                        y3="0.870033"
                        z3="0.458167"/>
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                        id="a17"
                        x3="-2.379609"
                        y3="-0.514872"
                        z3="-0.05895"/>
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                        id="a18"
                        x3="-4.356859"
                        y3="-1.94293"
                        z3="0.424089"/>
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                        id="a19"
                        x3="-4.512719"
                        y3="-0.086324"
                        z3="-1.231318"/>
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                        id="a20"
                        x3="-4.159595"
                        y3="-2.198265"
                        z3="1.930732"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-5.935181"
                        y3="0.446252"
                        z3="-0.97296"/>
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                        id="a22"
                        x3="2.98511"
                        y3="-0.687698"
                        z3="1.323164"/>
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                        id="a23"
                        x3="4.002419"
                        y3="0.749989"
                        z3="-1.220494"/>
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                        id="a24"
                        x3="4.701929"
                        y3="0.916544"
                        z3="0.413548"/>
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                        y3="-1.568735"
                        z3="-0.120044"/>
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                        y3="-0.74566"
                        z3="-1.543308"/>
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                        y3="-0.681195"
                        z3="-0.983589"/>
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                        id="a28"
                        x3="5.328838"
                        y3="-1.494089"
                        z3="0.435959"/>
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                        id="a29"
                        x3="3.174542"
                        y3="-3.006785"
                        z3="0.100495"/>
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                        y3="-3.161312"
                        z3="-1.534295"/>
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                        y3="-1.592972"
                        z3="-2.446482"/>
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                        z3="-1.587092"/>
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                        z3="-1.179286"/>
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                        id="a34"
                        x3="1.81883"
                        y3="2.813018"
                        z3="1.943266"/>
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                        id="a35"
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                        y3="1.426221"
                        z3="2.640545"/>
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                        id="a36"
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                        y3="2.424355"
                        z3="1.348501"/>
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                        id="a37"
                        x3="-2.184675"
                        y3="0.964868"
                        z3="1.523836"/>
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                        id="a38"
                        x3="-2.410973"
                        y3="1.675412"
                        z3="-0.111473"/>
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                        id="a39"
                        x3="-1.983715"
                        y3="-0.671011"
                        z3="-1.091012"/>
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                        id="a40"
                        x3="-1.933078"
                        y3="-1.293965"
                        z3="0.583341"/>
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                        id="a41"
                        x3="-5.43841"
                        y3="-1.980741"
                        z3="0.199354"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-3.883177"
                        y3="-2.768807"
                        z3="-0.165379"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-4.539016"
                        y3="-0.860518"
                        z3="-2.039752"/>
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                        id="a44"
                        x3="-3.890539"
                        y3="0.742284"
                        z3="-1.618507"/>
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                        id="a45"
                        x3="-3.093345"
                        y3="-2.160999"
                        z3="2.219282"/>
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                        id="a46"
                        x3="-4.695352"
                        y3="-1.432891"
                        z3="2.518767"/>
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                        id="a47"
                        x3="-4.547812"
                        y3="-3.196275"
                        z3="2.208322"/>
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                        id="a48"
                        x3="-6.613805"
                        y3="-0.345895"
                        z3="-0.607604"/>
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                        id="a49"
                        x3="-5.907761"
                        y3="1.246469"
                        z3="-0.213055"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-6.3689"
                        y3="0.85487"
                        z3="-1.904812"/>
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               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a3 a33" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a14 a34" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a14 a36" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a38" order="S"/>
                  <bond atomRefs2="a16 a37" order="S"/>
                  <bond atomRefs2="a17 a39" order="S"/>
                  <bond atomRefs2="a17 a40" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a42" order="S"/>
                  <bond atomRefs2="a18 a41" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a43" order="S"/>
                  <bond atomRefs2="a19 a44" order="S"/>
                  <bond atomRefs2="a20 a47" order="S"/>
                  <bond atomRefs2="a20 a45" order="S"/>
                  <bond atomRefs2="a20 a46" order="S"/>
                  <bond atomRefs2="a21 a50" order="S"/>
                  <bond atomRefs2="a21 a48" order="S"/>
                  <bond atomRefs2="a21 a49" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">266.19009999999986</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C16H29N3O2/c1-4-18(5-2)11-12-19-14(20)16(3,17-15(19)21)13-9-7-6-8-10-13/h13,17H,4-12H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,21,14,18,19,12,10,11,8,9,17,16,6,13,15,7,3,5,4,1,2/E:(1,2)(4,5)(7,8)(9,10)/CRV:14.3,15.3,20.1,21.1/rA:50O1O1NNNCCCCCCCC3CC3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3s6;s6;s6;s8;s9;s10s11;s1s4s7;s7;s2s3s4;s4;s5s16;s5;s5;s18;s19;s6;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s3;s14;s14;s14;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
