<?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-KIMIK2030</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000208806</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">9-Nov-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-6.7550"
                        y3="-0.7533"
                        z3="-0.27685"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.96815"
                        y3="2.00866"
                        z3="1.25033"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-3.91565"
                        y3="-0.86051"
                        z3="-0.0023"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-0.30393"
                        y3="-0.12621"
                        z3="0.77763"/>
                  <atom elementType="N"
                        id="a5"
                        x3="0.61625"
                        y3="-1.04744"
                        z3="0.43495"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.4994"
                        y3="-0.51204"
                        z3="-0.34041"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-4.60256"
                        y3="-1.53324"
                        z3="-1.15318"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-4.6851"
                        y3="0.36096"
                        z3="0.40774"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.69287"
                        y3="-0.6497"
                        z3="0.96916"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-6.02385"
                        y3="-1.91825"
                        z3="-0.70915"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-6.10214"
                        y3="-0.07033"
                        z3="0.81425"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.36139"
                        y3="1.67086"
                        z3="0.69744"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.68361"
                        y3="3.12858"
                        z3="0.82994"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.04256"
                        y3="1.28183"
                        z3="0.93545"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.89011"
                        y3="3.7817"
                        z3="-0.54589"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.28094"
                        y3="0.72762"
                        z3="0.3673"/>
                  <atom elementType="C"
                        id="a17"
                        x3="1.87392"
                        y3="-0.65818"
                        z3="0.24178"/>
                  <atom elementType="C"
                        id="a18"
                        x3="2.22614"
                        y3="5.27278"
                        z3="-0.40866"/>
                  <atom elementType="C"
                        id="a19"
                        x3="2.86879"
                        y3="-1.69518"
                        z3="-0.11712"/>
                  <atom elementType="C"
                        id="a20"
                        x3="2.43801"
                        y3="5.92769"
                        z3="-1.77141"/>
                  <atom elementType="C"
                        id="a21"
                        x3="4.0766"
                        y3="-1.77385"
                        z3="0.59525"/>
                  <atom elementType="C"
                        id="a22"
                        x3="2.61117"
                        y3="-2.59245"
                        z3="-1.16477"/>
                  <atom elementType="C"
                        id="a23"
                        x3="5.02313"
                        y3="-2.74123"
                        z3="0.25045"/>
                  <atom elementType="C"
                        id="a24"
                        x3="3.56466"
                        y3="-3.5568"
                        z3="-1.50316"/>
                  <atom elementType="C"
                        id="a25"
                        x3="4.7705"
                        y3="-3.63119"
                        z3="-0.79934"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.38269"
                        y3="0.51041"
                        z3="-0.76175"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.09178"
                        y3="-1.21333"
                        z3="-1.09959"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-4.65262"
                        y3="-0.89581"
                        z3="-2.06181"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-4.03178"
                        y3="-2.44881"
                        z3="-1.41733"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-4.16594"
                        y3="0.83279"
                        z3="1.27042"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-4.74024"
                        y3="1.12773"
                        z3="-0.39529"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-2.16747"
                        y3="-0.06196"
                        z3="1.79122"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-1.65959"
                        y3="-1.71391"
                        z3="1.29523"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-6.00846"
                        y3="-2.65747"
                        z3="0.1113"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-6.63798"
                        y3="-2.28648"
                        z3="-1.54902"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-6.7687"
                        y3="0.79251"
                        z3="0.98652"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-6.0926"
                        y3="-0.73287"
                        z3="1.69748"/>
                  <atom elementType="H"
                        id="a38"
                        x3="0.86163"
                        y3="3.65214"
                        z3="1.37147"/>
                  <atom elementType="H"
                        id="a39"
                        x3="2.58709"
                        y3="3.26252"
                        z3="1.45932"/>
                  <atom elementType="H"
                        id="a40"
                        x3="0.97458"
                        y3="3.65747"
                        z3="-1.15763"/>
                  <atom elementType="H"
                        id="a41"
                        x3="2.69574"
                        y3="3.26121"
                        z3="-1.0978"/>
                  <atom elementType="H"
                        id="a42"
                        x3="3.3254"
                        y3="0.98232"
                        z3="0.17956"/>
                  <atom elementType="H"
                        id="a43"
                        x3="1.41132"
                        y3="5.79367"
                        z3="0.13295"/>
                  <atom elementType="H"
                        id="a44"
                        x3="3.13346"
                        y3="5.40167"
                        z3="0.21327"/>
                  <atom elementType="H"
                        id="a45"
                        x3="3.26287"
                        y3="5.46152"
                        z3="-2.3220"/>
                  <atom elementType="H"
                        id="a46"
                        x3="2.67505"
                        y3="6.99256"
                        z3="-1.66558"/>
                  <atom elementType="H"
                        id="a47"
                        x3="1.54197"
                        y3="5.85382"
                        z3="-2.39874"/>
                  <atom elementType="H"
                        id="a48"
                        x3="4.27066"
                        y3="-1.09121"
                        z3="1.42081"/>
                  <atom elementType="H"
                        id="a49"
                        x3="1.6666"
                        y3="-2.5400"
                        z3="-1.70569"/>
                  <atom elementType="H"
                        id="a50"
                        x3="5.95923"
                        y3="-2.80451"
                        z3="0.80338"/>
                  <atom elementType="H"
                        id="a51"
                        x3="3.36478"
                        y3="-4.25323"
                        z3="-2.3163"/>
                  <atom elementType="H"
                        id="a52"
                        x3="5.51128"
                        y3="-4.38324"
                        z3="-1.06535"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a26" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a28" order="S"/>
                  <bond atomRefs2="a7 a29" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a30" order="S"/>
                  <bond atomRefs2="a8 a31" order="S"/>
                  <bond atomRefs2="a9 a32" order="S"/>
                  <bond atomRefs2="a9 a33" order="S"/>
                  <bond atomRefs2="a10 a34" order="S"/>
                  <bond atomRefs2="a10 a35" order="S"/>
                  <bond atomRefs2="a11 a37" order="S"/>
                  <bond atomRefs2="a11 a36" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a38" order="S"/>
                  <bond atomRefs2="a13 a39" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a40" order="S"/>
                  <bond atomRefs2="a15 a41" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a42" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a43" order="S"/>
                  <bond atomRefs2="a18 a44" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a20 a47" order="S"/>
                  <bond atomRefs2="a20 a46" order="S"/>
                  <bond atomRefs2="a20 a45" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a48" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a49" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a50" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a51" order="S"/>
                  <bond atomRefs2="a25 a52" order="S"/>
               </bondArray>
               <formula concise="C 20 H 27 N 3 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">314.2328999999998</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/C20H27N3O2/c1-2-3-7-18-16-19(17-8-5-4-6-9-17)21-23(20(18)24)11-10-22-12-14-25-15-13-22/h4-6,8-9,16H,2-3,7,10-15H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,18,15,25,23,24,13,21,22,6,9,7,8,10,11,16,19,12,17,14,5,3,4,2,1/E:(5,6)(8,9)(12,13)(14,15)/CRV:4.3,5.3,6.3,8.3,9.3,16.3,17.3,18.3,19.3,20.3,21.2,24.1/rA:52OO1NNN2CCCCCCC3CC3CC3C3CC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s3;s3;s3;s4s6;s1s7;s1s8;;s12;s2s4s12;s13;s12;s5s16;s15;s17;s18;s19;s19;s21;s22;s23s24;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s15;s15;s16;s18;s18;s20;s20;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6986.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=000208806.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000208806</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="52">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="52">16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="52">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 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="52">0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="52">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="54">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 R52 R53 R54</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="54">1 1 2 3 3 3 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 12 13 13 13 15 15 15 16 16 17 18 18 18 19 19 20 20 20 21 21 22 22 23 23 24 24 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="54">10 11 14 6 7 8 5 9 14 17 9 26 27 10 28 29 11 30 31 32 33 34 35 36 37 13 14 16 15 38 39 18 40 41 17 42 19 20 43 44 21 22 45 46 47 23 48 24 49 25 50 25 51 52</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="54">1.4417 1.4433 1.2183 1.4972 1.4996 1.5007 1.3464 1.4966 1.4408 1.3306 1.5442 1.112 1.111 1.538 1.111 1.1108 1.536 1.1119 1.1117 1.1164 1.1135 1.1045 1.1037 1.1038 1.1042 1.4988 1.4762 1.358 1.5369 1.1149 1.1092 1.5346 1.1081 1.1066 1.4498 1.0913 1.4812 1.5267 1.1084 1.1075 1.4044 1.4032 1.0958 1.0961 1.0963 1.3967 1.0887 1.3977 1.0898 1.3993 1.089 1.3982 1.0891 1.0886</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="54">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="98">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="98">10 6 6 7 5 5 9 4 3 3 3 9 9 26 3 3 3 10 10 28 3 3 3 11 11 30 4 4 4 6 6 32 1 1 1 7 7 34 1 1 1 8 8 36 13 13 14 12 12 12 15 15 38 2 2 4 13 13 13 18 18 40 12 12 17 5 5 16 15 15 15 20 20 43 17 17 21 18 18 18 45 45 46 19 19 23 19 19 24 21 21 25 22 22 25 23 23 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="98">1 3 3 3 4 4 4 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 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="98">11 7 8 8 9 14 14 17 9 26 27 26 27 27 10 28 29 28 29 29 11 30 31 30 31 31 6 32 33 32 33 33 7 34 35 34 35 35 8 36 37 36 37 37 14 16 16 15 38 39 38 39 39 4 12 12 18 40 41 40 41 41 17 42 42 16 19 19 20 43 44 43 44 44 21 22 22 45 46 47 46 47 47 23 48 48 24 49 49 25 50 50 25 51 51 24 52 52</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="98">112.3109 111.3702 110.9326 109.8738 115.3096 124.9293 119.7473 118.8653 106.3682 113.5072 110.7602 110.3949 109.3665 106.4378 108.3016 113.0099 108.4742 109.7605 109.7053 107.552 108.4689 108.5396 112.9205 110.1554 109.8213 106.9129 110.1827 107.7345 110.122 110.8233 110.4355 107.4701 110.6677 108.9745 102.4498 111.6623 112.2112 110.4707 110.4936 102.3989 108.9458 112.2665 111.8528 110.4511 116.5222 123.4668 120.009 111.2883 109.9487 110.043 109.5303 110.3154 105.5577 118.2648 127.3753 114.358 111.2396 109.6062 110.1462 109.8288 110.01 105.869 119.6607 121.8539 118.4813 122.1684 117.7235 120.1077 111.5529 109.8364 110.0395 109.6688 109.7318 105.852 119.5998 120.349 120.0509 111.7435 111.1361 111.619 107.3992 107.4007 107.3059 119.7624 120.1862 120.0477 119.7808 119.9308 120.2867 120.2249 119.8307 119.9441 120.2098 119.7846 120.0055 119.9689 119.9902 120.0406</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="98">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="138">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="138">11 11 11 10 10 10 7 7 7 8 8 8 6 6 6 8 8 8 6 6 6 7 7 7 9 14 5 5 5 14 14 14 5 5 9 9 4 4 3 3 3 26 26 26 27 27 27 3 3 3 28 28 28 29 29 29 3 3 3 30 30 30 31 31 31 14 14 14 16 16 16 13 13 16 16 13 13 14 14 12 12 12 38 38 38 39 39 39 13 13 13 40 40 40 41 41 41 12 12 42 42 5 5 16 16 15 15 15 43 43 43 44 44 44 17 17 22 22 17 17 21 21 19 19 48 48 19 19 49 49 21 21 50 50 22 22 51 51</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="138">1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="138">10 10 10 11 11 11 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 5 5 9 9 9 9 9 9 14 14 14 14 17 17 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 13 13 13 13 13 13 14 14 14 14 16 16 16 16 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 17 17 17 17 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="138">7 34 35 8 36 37 9 26 27 9 26 27 10 28 29 10 28 29 11 30 31 11 30 31 17 17 6 32 33 6 32 33 2 12 2 12 16 19 4 32 33 4 32 33 4 32 33 1 34 35 1 34 35 1 34 35 1 36 37 1 36 37 1 36 37 15 38 39 15 38 39 2 4 2 4 17 42 17 42 18 40 41 18 40 41 18 40 41 20 43 44 20 43 44 20 43 44 5 19 5 19 21 22 21 22 45 46 47 45 46 47 45 46 47 23 48 23 48 24 49 24 49 25 50 25 50 25 51 25 51 24 52 24 52 23 52 23 52</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="138">-58.5057 64.6487 -178.3097 58.4646 178.2231 -64.795 -146.772 91.6382 -28.0243 90.509 -31.0808 -150.7433 177.3637 -60.81 58.3549 -59.3113 62.515 -178.3201 -176.9481 -57.267 61.089 59.4706 179.1517 -62.4923 179.7477 1.1072 -93.6906 145.2989 28.3725 85.0257 -35.9848 -152.9112 -179.9628 -0.4359 1.4527 -179.0204 -1.007 179.2209 -171.6354 -52.4906 66.4871 -48.0818 71.0629 -169.9593 68.7062 -172.149 -53.1713 57.9702 -63.6138 171.7304 -65.8299 172.5861 47.9303 176.1982 54.6142 -70.0416 -58.0105 -171.6341 63.546 -176.6752 69.7011 -55.1188 65.8273 -47.7964 -172.6163 -105.4425 16.0988 131.9564 74.0457 -164.4129 -48.5553 -1.3503 179.1741 179.1427 -0.3329 -179.0589 0.1924 0.4123 179.6636 -179.7459 58.6009 -57.4944 58.4693 -63.184 -179.2792 -57.3019 -178.9551 64.9496 179.7835 -58.4002 57.7469 -58.6929 63.1233 179.2704 57.4533 179.2696 -64.5833 0.2666 -179.9666 -179.0099 0.7569 -129.835 50.368 50.3881 -129.4089 -60.1851 179.8588 60.1052 177.9018 57.9458 -61.8079 62.0288 -57.9272 -177.6809 -179.3236 1.3761 0.474 -178.8263 179.2883 -1.1885 -0.5078 179.0154 -0.0897 -179.878 179.2115 -0.5767 0.1576 -179.9986 -179.3639 0.4799 -0.2601 179.9542 179.5279 -0.2578 0.2261 -179.9884 -179.6174 0.1682</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="138">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">312</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">52</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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= 20910 NPrTT= 105717 LenC2= 16671 LenP2D= 50046.</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= 304 RedAO= T EigKep= 9.42D-04 NBF= 304</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304</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="150">0.00161 0.00223 0.00279 0.00306 0.00349 0.00408 0.00414 0.00565 0.00683 0.00776 0.01036 0.01137 0.01299 0.01535 0.01574 0.01716 0.01791 0.01920 0.01958 0.02052 0.02082 0.02094 0.02104 0.02112 0.02117 0.02118 0.02121 0.02295 0.03101 0.03539 0.03574 0.04235 0.04281 0.04452 0.04553 0.04765 0.04833 0.04921 0.04965 0.05241 0.05296 0.05349 0.05465 0.05502 0.05559 0.05589 0.05776 0.06227 0.06283 0.08175 0.08324 0.08542 0.08737 0.08835 0.08879 0.09144 0.09183 0.09312 0.10731 0.11604 0.11765 0.12122 0.12202 0.12556 0.12655 0.12836 0.13243 0.15192 0.15863 0.15910 0.15999 0.16000 0.16001 0.16003 0.16011 0.16036 0.16054 0.16202 0.18420 0.21601 0.21795 0.21910 0.21986 0.22006 0.22147 0.22405 0.23053 0.23171 0.23524 0.24223 0.24665 0.24972 0.25169 0.25507 0.25966 0.27499 0.27566 0.28352 0.28845 0.29082 0.29223 0.29783 0.30511 0.31656 0.31984 0.32126 0.32147 0.32383 0.32428 0.32449 0.32483 0.32514 0.32593 0.32675 0.32735 0.32773 0.32844 0.32872 0.32960 0.33011 0.33171 0.33212 0.33267 0.33302 0.33434 0.34069 0.34114 0.34142 0.34531 0.34715 0.34859 0.34906 0.34920 0.34956 0.35077 0.35537 0.36937 0.37730 0.38208 0.39369 0.41635 0.41929 0.45263 0.45641 0.45769 0.47219 0.50935 0.53755 0.56003 0.87594</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-7.13055051D-09.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00055650 0.00000013</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000007 0.00000002</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
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                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000020 0.000003 0.002432 0.000557</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.734428e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="54">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 R52 R53 R54</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="54">1 1 2 3 3 3 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 12 13 13 13 15 15 15 16 16 17 18 18 18 19 19 20 20 20 21 21 22 22 23 23 24 24 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="54">10 11 14 6 7 8 5 9 14 17 9 26 27 10 28 29 11 30 31 32 33 34 35 36 37 13 14 16 15 38 39 18 40 41 17 42 19 20 43 44 21 22 45 46 47 23 48 24 49 25 50 25 51 52</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="54">1.4724 1.4737 1.2755 1.4786 1.4858 1.4884 1.3724 1.4802 1.43 1.352 1.549 1.116 1.1059 1.5383 1.119 1.1065 1.5364 1.105 1.1186 1.1013 1.0997 1.1116 1.1027 1.1025 1.1113 1.5095 1.4695 1.3856 1.557 1.1072 1.1069 1.545 1.1063 1.1089 1.4432 1.0945 1.4895 1.5438 1.1087 1.1097 1.4217 1.4231 1.1065 1.1055 1.106 1.4117 1.0951 1.4084 1.0938 1.413 1.0956 1.4158 1.0957 1.0955</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="54">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="98">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="98">10 6 6 7 5 5 9 4 3 3 3 9 9 26 3 3 3 10 10 28 3 3 3 11 11 30 4 4 4 6 6 32 1 1 1 7 7 34 1 1 1 8 8 36 13 13 14 12 12 12 15 15 38 2 2 4 13 13 13 18 18 40 12 12 17 5 5 16 15 15 15 20 20 43 17 17 21 18 18 18 45 45 46 19 19 23 19 19 24 21 21 25 22 22 25 23 23 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="98">1 3 3 3 4 4 4 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 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="98">11 7 8 8 9 14 14 17 9 26 27 26 27 27 10 28 29 28 29 29 11 30 31 30 31 31 6 32 33 32 33 33 7 34 35 34 35 35 8 36 37 36 37 37 14 16 16 15 38 39 38 39 39 4 12 12 18 40 41 40 41 41 17 42 42 16 19 19 20 43 44 43 44 44 21 22 22 45 46 47 46 47 47 23 48 48 24 49 49 25 50 50 25 51 51 24 52 52</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="98">109.6462 113.6352 112.8703 110.0562 115.1181 126.6146 118.2427 117.6584 110.3113 112.1705 108.911 109.0738 108.6595 107.6185 109.6012 111.7237 109.0391 108.9287 109.3768 108.1334 109.7618 109.7967 110.9466 109.619 109.2388 107.4389 111.4436 107.2629 107.823 109.8297 110.3034 110.1131 111.2439 109.7085 105.5261 109.3355 111.2142 109.7507 111.1386 105.4375 109.6687 111.2103 109.5389 109.7731 117.205 123.7401 119.036 112.5949 108.8721 109.9819 107.7721 109.3824 108.1136 120.3338 125.4143 114.251 112.1414 108.6802 109.4178 109.5364 109.6338 107.3064 121.5004 118.9836 119.5046 120.9284 116.1151 122.9564 112.5301 109.0149 109.4959 109.5827 109.5839 106.4474 121.5203 120.0862 118.3919 111.0801 111.4159 110.911 107.7949 107.6679 107.8064 120.7592 120.5921 118.6381 120.7822 118.4831 120.7344 120.3402 119.6051 120.0539 120.3708 119.6721 119.9569 119.3548 120.2801 120.365</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="98">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="137">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="137">11 11 11 10 10 10 7 7 7 8 8 8 6 6 6 8 8 8 6 6 6 7 7 7 9 14 5 5 5 14 14 14 5 5 9 9 4 4 3 3 3 26 26 26 27 27 27 3 3 3 28 28 28 29 29 29 3 3 3 30 30 30 31 31 31 14 14 14 16 16 16 13 13 16 16 13 13 14 14 12 12 12 38 38 38 39 39 39 13 13 13 40 40 40 41 41 41 12 12 42 42 5 5 16 16 15 15 15 43 43 43 44 44 44 17 17 22 22 17 17 21 21 19 19 48 48 19 19 49 49 21 21 50 50 22 22 51</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="137">1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="137">10 10 10 11 11 11 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 5 5 9 9 9 9 9 9 14 14 14 14 17 17 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 13 13 13 13 13 13 14 14 14 14 16 16 16 16 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 17 17 17 17 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="137">7 34 35 8 36 37 9 26 27 9 26 27 10 28 29 10 28 29 11 30 31 11 30 31 17 17 6 32 33 6 32 33 2 12 2 12 16 19 4 32 33 4 32 33 4 32 33 1 34 35 1 34 35 1 34 35 1 36 37 1 36 37 1 36 37 15 38 39 15 38 39 2 4 2 4 17 42 17 42 18 40 41 18 40 41 18 40 41 20 43 44 20 43 44 20 43 44 5 19 5 19 21 22 21 22 45 46 47 45 46 47 45 46 47 23 48 23 48 24 49 24 49 25 50 25 50 25 51 25 51 24 52 24 52 23 52 23</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="137">-57.882 63.2226 -178.6087 57.7768 178.3862 -63.488 -151.6513 86.539 -32.4796 82.1298 -39.6799 -158.6986 174.2691 -64.8968 54.5691 -58.041 62.7931 -177.741 -173.7923 -53.2278 65.382 58.0956 178.6601 -62.73 179.3121 1.157 -92.7702 146.9846 28.4194 85.5489 -34.6963 -153.2615 179.0153 -1.2997 0.9115 -179.4035 -0.341 179.5842 -171.3957 -52.6738 68.8723 -47.7718 70.9502 -167.5037 69.2799 -171.9982 -50.4521 58.3699 -62.953 175.6904 -64.1425 174.5345 53.178 177.8628 56.5399 -64.8167 -58.2226 -175.3632 63.1182 -178.8946 63.9648 -57.5539 63.6291 -53.5115 -175.0302 -74.3296 45.1192 163.4073 104.0726 -136.4786 -18.1905 -1.1956 179.138 -179.676 0.6576 -178.3696 0.3973 0.0051 178.772 178.1952 56.9518 -59.9296 58.1095 -63.134 179.9847 -59.2042 179.5523 62.6709 179.7274 -58.4857 57.599 -59.5228 62.2641 178.3488 57.9757 179.7626 -64.1527 -0.1953 179.8847 -178.9559 1.1241 -166.0916 13.445 13.8319 -166.6315 -59.9341 179.8667 59.7673 178.6019 58.4027 -61.6967 62.1445 -58.0547 -178.154 179.8202 1.0207 0.2759 -178.5235 -179.7963 0.0383 -0.2454 179.5892 -0.0669 -179.7329 178.7557 -0.9104 0.0054 -179.8438 -179.8255 0.3253 -0.1775 179.9358 179.4871 -0.3997 0.2081 -179.9053 -179.9431</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="137">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-6.755003"
                                 y3="-0.753295"
                                 z3="-0.276845">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.968148"
                                 y3="2.008658"
                                 z3="1.25033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-3.915648"
                                 y3="-0.86051"
                                 z3="-0.0023">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-0.30393"
                                 y3="-0.126212"
                                 z3="0.777626">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="0.61625"
                                 y3="-1.047438"
                                 z3="0.434945">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.499402"
                                 y3="-0.512036"
                                 z3="-0.340408">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-4.602561"
                                 y3="-1.533238"
                                 z3="-1.153183">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-4.685104"
                                 y3="0.36096"
                                 z3="0.407741">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.69287"
                                 y3="-0.649698"
                                 z3="0.96916">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-6.023852"
                                 y3="-1.918246"
                                 z3="-0.709147">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-6.102138"
                                 y3="-0.070325"
                                 z3="0.814249">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.361387"
                                 y3="1.670864"
                                 z3="0.697439">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.683607"
                                 y3="3.128576"
                                 z3="0.829938">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.042558"
                                 y3="1.281826"
                                 z3="0.935447">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.890105"
                                 y3="3.781696"
                                 z3="-0.545886">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.280938"
                                 y3="0.727622"
                                 z3="0.367296">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.873924"
                                 y3="-0.65818"
                                 z3="0.241783">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.226137"
                                 y3="5.27278"
                                 z3="-0.408656">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="2.868792"
                                 y3="-1.695181"
                                 z3="-0.117116">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="2.438013"
                                 y3="5.927689"
                                 z3="-1.77141">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="4.076601"
                                 y3="-1.773845"
                                 z3="0.595249">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="2.611169"
                                 y3="-2.592451"
                                 z3="-1.164772">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="5.023133"
                                 y3="-2.741228"
                                 z3="0.250451">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="3.564663"
                                 y3="-3.5568"
                                 z3="-1.503162">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="4.7705"
                                 y3="-3.63119"
                                 z3="-0.799344">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.382689"
                                 y3="0.510414"
                                 z3="-0.761748">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.091783"
                                 y3="-1.213334"
                                 z3="-1.099585">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.652622"
                                 y3="-0.89581"
                                 z3="-2.061806">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.031778"
                                 y3="-2.448806"
                                 z3="-1.417326">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.165937"
                                 y3="0.832785"
                                 z3="1.270418">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.740243"
                                 y3="1.127727"
                                 z3="-0.395289">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-2.167469"
                                 y3="-0.061959"
                                 z3="1.791216">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-1.659588"
                                 y3="-1.713906"
                                 z3="1.295234">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-6.008459"
                                 y3="-2.657474"
                                 z3="0.111296">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-6.637977"
                                 y3="-2.286485"
                                 z3="-1.549024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-6.768697"
                                 y3="0.792507"
                                 z3="0.986524">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-6.092604"
                                 y3="-0.73287"
                                 z3="1.697481">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="0.861632"
                                 y3="3.652143"
                                 z3="1.37147">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="2.587087"
                                 y3="3.262517"
                                 z3="1.459316">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="0.974579"
                                 y3="3.65747"
                                 z3="-1.157625">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="2.695738"
                                 y3="3.261214"
                                 z3="-1.097803">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="3.325399"
                                 y3="0.982318"
                                 z3="0.179563">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="1.411317"
                                 y3="5.793673"
                                 z3="0.132954">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="3.133456"
                                 y3="5.401667"
                                 z3="0.213265">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="3.262868"
                                 y3="5.461517"
                                 z3="-2.321996">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="2.675053"
                                 y3="6.992562"
                                 z3="-1.665579">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="1.541971"
                                 y3="5.853822"
                                 z3="-2.398739">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="4.270657"
                                 y3="-1.091209"
                                 z3="1.420813">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="1.666599"
                                 y3="-2.540004"
                                 z3="-1.705694">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="5.959226"
                                 y3="-2.804509"
                                 z3="0.803383">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="3.364784"
                                 y3="-4.253225"
                                 z3="-2.316296">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="5.511277"
                                 y3="-4.383244"
                                 z3="-1.065348">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a26" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a28" order="S"/>
                           <bond atomRefs2="a7 a29" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a30" order="S"/>
                           <bond atomRefs2="a8 a31" order="S"/>
                           <bond atomRefs2="a9 a32" order="S"/>
                           <bond atomRefs2="a9 a33" order="S"/>
                           <bond atomRefs2="a10 a34" order="S"/>
                           <bond atomRefs2="a10 a35" order="S"/>
                           <bond atomRefs2="a11 a37" order="S"/>
                           <bond atomRefs2="a11 a36" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a38" order="S"/>
                           <bond atomRefs2="a13 a39" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a40" order="S"/>
                           <bond atomRefs2="a15 a41" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a42" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a43" order="S"/>
                           <bond atomRefs2="a18 a44" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a20 a47" order="S"/>
                           <bond atomRefs2="a20 a46" order="S"/>
                           <bond atomRefs2="a20 a45" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a48" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a49" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a50" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a24 a51" order="S"/>
                           <bond atomRefs2="a25 a52" order="S"/>
                        </bondArray>
                        <formula concise="C 20 H 27 N 3 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">314.2328999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H27N3O2/c1-2-3-7-18-16-19(17-8-5-4-6-9-17)21-23(20(18)24)11-10-22-12-14-25-15-13-22/h4-6,8-9,16H,2-3,7,10-15H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,18,15,25,23,24,13,21,22,6,9,7,8,10,11,16,19,12,17,14,5,3,4,2,1/E:(5,6)(8,9)(12,13)(14,15)/CRV:4.3,5.3,6.3,8.3,9.3,16.3,17.3,18.3,19.3,20.3,21.2,24.1/rA:52OO1NNN2CCCCCCC3CC3CC3C3CC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s3;s3;s3;s4s6;s1s7;s1s8;;s12;s2s4s12;s13;s12;s5s16;s15;s17;s18;s19;s19;s21;s22;s23s24;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s15;s15;s16;s18;s18;s20;s20;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2107090 0.1098830 0.0779367</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="87">-10.00222 -9.94969 -9.93507 -9.93423 -9.93304 -9.93115 -9.92600 -9.92540 -9.92064 -9.91973 -9.91752 -9.90962 -9.90908 -9.90833 -9.90799 -9.90723 -9.89938 -9.89494 -9.89068 -9.87792 -0.99009 -0.94811 -0.94200 -0.83778 -0.80570 -0.77982 -0.76039 -0.71862 -0.70445 -0.69769 -0.68516 -0.67638 -0.66309 -0.62633 -0.60492 -0.59176 -0.58808 -0.56819 -0.55462 -0.54212 -0.53607 -0.52060 -0.50315 -0.49326 -0.47610 -0.45854 -0.43866 -0.42828 -0.42415 -0.42146 -0.41981 -0.41811 -0.41158 -0.40861 -0.40664 -0.38914 -0.38423 -0.38193 -0.38103 -0.37515 -0.36884 -0.36455 -0.35410 -0.34907 -0.34609 -0.34176 -0.34040 -0.33198 -0.32631 -0.31882 -0.31428 -0.31230 -0.30732 -0.30470 -0.29831 -0.29284 -0.29063 -0.28033 -0.26768 -0.25790 -0.24706 -0.23575 -0.23393 -0.20424 -0.19940 -0.19576 -0.17474</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="212">-0.08673 -0.05440 -0.04075 -0.01718 0.05447 0.06585 0.07855 0.08229 0.08584 0.08974 0.09509 0.09723 0.09800 0.10295 0.10815 0.11329 0.11910 0.12280 0.12683 0.13033 0.13179 0.13662 0.13785 0.14014 0.14488 0.14812 0.15271 0.15479 0.15797 0.16176 0.16596 0.16797 0.17447 0.17705 0.18019 0.18309 0.18753 0.19266 0.19463 0.19819 0.20160 0.20790 0.21128 0.21255 0.21434 0.22100 0.22245 0.22603 0.23083 0.23354 0.24464 0.24664 0.24928 0.25848 0.26550 0.26894 0.27404 0.27477 0.27724 0.28296 0.29429 0.30046 0.30159 0.30856 0.31178 0.31776 0.32300 0.32573 0.32902 0.33261 0.33699 0.34178 0.34748 0.34922 0.35436 0.35705 0.35945 0.36603 0.37150 0.37795 0.38011 0.38305 0.38642 0.39172 0.39598 0.40054 0.40677 0.41563 0.41789 0.42173 0.42919 0.43241 0.43632 0.44374 0.45006 0.45516 0.46199 0.47187 0.47797 0.48967 0.49305 0.49777 0.50074 0.50305 0.50955 0.52700 0.53604 0.54885 0.56035 0.58479 0.58819 0.60624 0.61584 0.62516 0.64389 0.64705 0.65293 0.66153 0.66690 0.68052 0.69376 0.70666 0.71115 0.73396 0.75778 0.77640 0.79040 0.79549 0.83917 0.84402 0.85532 0.86562 0.87262 0.88016 0.88947 0.89769 0.90874 0.91669 0.92650 0.92882 0.94277 0.94500 0.95188 0.96529 0.97291 0.98149 0.98562 0.99997 1.01284 1.02375 1.03783 1.04317 1.04947 1.05277 1.07065 1.08839 1.08991 1.09384 1.11075 1.11327 1.12160 1.13079 1.13309 1.14792 1.15950 1.16170 1.16531 1.17539 1.18890 1.21159 1.21651 1.22705 1.24281 1.25269 1.26656 1.29917 1.33071 1.34642 1.39691 1.43332 1.47380 1.48403 1.49299 1.51969 1.55829 1.72040 1.73910 22.30314 22.43052 22.46611 22.52214 22.53466 22.54052 22.55344 22.55504 22.59860 22.61109 22.61596 22.63039 22.64908 22.65626 22.67217 22.67674 22.68240 22.69177 22.75654 22.79102 31.44499 31.53039 31.55885 41.53879 41.58130</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="304">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304</array>
                     <array dataType="xsd:string"
                            delimiter="|"
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               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
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                               id="mol.l202.orient"
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                                 id="a23"
                                 x3="5.265997"
                                 y3="-2.828604"
                                 z3="-0.219537">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="3.348736"
                                 y3="-4.264013"
                                 z3="-0.695449">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="4.750566"
                                 y3="-4.085676"
                                 z3="-0.607844">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.131465"
                                 y3="0.535324"
                                 z3="-0.873333">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.941189"
                                 y3="-1.229471"
                                 z3="-1.128047">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.478668"
                                 y3="-0.544175"
                                 z3="-2.241046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.946893"
                                 y3="-2.183992"
                                 z3="-1.716324">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.974436"
                                 y3="0.895467"
                                 z3="1.189982">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.488518"
                                 y3="1.307557"
                                 z3="-0.47706">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-2.010462"
                                 y3="0.063268"
                                 z3="1.669682">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-1.54292"
                                 y3="-1.629561"
                                 z3="1.256318">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-5.920268"
                                 y3="-2.404122"
                                 z3="-0.23023">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-6.48899"
                                 y3="-1.95855"
                                 z3="-1.89095">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-6.512383"
                                 y3="1.023819"
                                 z3="0.941376">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-5.939469"
                                 y3="-0.607857"
                                 z3="1.478803">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="1.455938"
                                 y3="3.4716"
                                 z3="1.695716">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="3.051323"
                                 y3="3.124996"
                                 z3="0.955506">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="0.436112"
                                 y3="3.748799"
                                 z3="-0.574424">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="2.017216"
                                 y3="3.438173"
                                 z3="-1.340469">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="3.525669"
                                 y3="0.814899"
                                 z3="0.263455">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="1.390158"
                                 y3="5.761108"
                                 z3="0.604425">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="2.978937"
                                 y3="5.457958"
                                 z3="-0.131203">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="1.973551"
                                 y3="5.805933"
                                 z3="-2.448862">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="1.734049"
                                 y3="7.244724"
                                 z3="-1.416104">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="0.379981"
                                 y3="6.114617"
                                 z3="-1.703511">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="4.820987"
                                 y3="-0.803458"
                                 z3="0.392771">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="1.391638"
                                 y3="-3.330231"
                                 z3="-0.465915">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="6.348628"
                                 y3="-2.680329"
                                 z3="-0.139865">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="2.938335"
                                 y3="-5.234908"
                                 z3="-0.994674">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="5.429613"
                                 y3="-4.914265"
                                 z3="-0.83691">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a26" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a28" order="S"/>
                           <bond atomRefs2="a7 a29" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a31" order="S"/>
                           <bond atomRefs2="a8 a30" order="S"/>
                           <bond atomRefs2="a9 a32" order="S"/>
                           <bond atomRefs2="a9 a33" order="S"/>
                           <bond atomRefs2="a10 a34" order="S"/>
                           <bond atomRefs2="a10 a35" order="S"/>
                           <bond atomRefs2="a11 a37" order="S"/>
                           <bond atomRefs2="a11 a36" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a38" order="S"/>
                           <bond atomRefs2="a13 a39" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a41" order="S"/>
                           <bond atomRefs2="a15 a40" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a42" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a44" order="S"/>
                           <bond atomRefs2="a18 a43" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a20 a45" order="S"/>
                           <bond atomRefs2="a20 a47" order="S"/>
                           <bond atomRefs2="a20 a46" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a48" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a49" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a50" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a24 a51" order="S"/>
                           <bond atomRefs2="a25 a52" order="S"/>
                        </bondArray>
                        <formula concise="C 20 H 27 N 3 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">314.2328999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H27N3O2/c1-2-3-7-18-16-19(17-8-5-4-6-9-17)21-23(20(18)24)11-10-22-12-14-25-15-13-22/h4-6,8-9,16H,2-3,7,10-15H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,18,15,25,23,24,13,21,22,6,9,7,8,10,11,16,19,12,17,14,5,3,4,2,1/E:(5,6)(8,9)(12,13)(14,15)/CRV:4.3,5.3,6.3,8.3,9.3,16.3,17.3,18.3,19.3,20.3,21.2,24.1/rA:52OO1NNN2CCCCCCC3CC3CC3C3CC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s3;s3;s3;s4s6;s1s7;s1s8;;s12;s2s4s12;s13;s12;s5s16;s15;s17;s18;s19;s19;s21;s22;s23s24;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s15;s15;s16;s18;s18;s20;s20;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1987545 0.1149192 0.0773001</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= 283 283 283 283 283 MxSgAt= 52 MxSgA2= 52.</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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= 20910 NPrTT= 105717 LenC2= 16697 LenP2D= 50099.</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= 304 RedAO= T EigKep= 9.02D-04 NBF= 304</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304</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= 283 283 283 283 283 MxSgAt= 52 MxSgA2= 52.</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">-1091.04654004288</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1090.85384930694</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.192690735943</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1091.34429553152</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.490446224585</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1091.43907720792</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.094781676397</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1091.52480283136</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.085725623445</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1091.53552462758</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.010721796219</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1091.53705246399</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001527836404</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1091.53727822268</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000225758697</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1091.53733632966</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000058106978</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1091.53717183427</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000164495394</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1091.53717623579</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004401522</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1091.53717295583</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000003279965</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1091.53717871576</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005759929</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1091.53717907915</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000363399</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1091.53717909049</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000011338</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1091.53717909139</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000902</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1091.53717909147</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">-1091.53717909156</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000092</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">-1091.53717909</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.086844658375e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.730066525355e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.457354861141e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      299550 IEndB=      299550 NGot=   939524096 MDV=   939333907</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939333907 LenY=   939241050</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">1.45058654e+00 -1.71329769e-01 -4.71775403e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="52">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="52">8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016448586 0.006377705 -0.007976128</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.053835765 0.052870057 0.019043604</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002743884 0.007916433 -0.018232898</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006458019 0.002899668 0.005133215</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000009126 -0.022107906 -0.004994312</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002866184 -0.006281503 0.008196928</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001208337 -0.009304284 0.007724918</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003479411 -0.004435962 0.013119973</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005327132 0.005622236 0.006783098</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001636460 -0.003145162 -0.010464181</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002367092 0.010147580 0.001214699</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.018667870 0.014597725 0.011079553</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002926776 0.004595565 0.010396542</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.042428926 -0.047954775 -0.016090841</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000434396 0.003490604 -0.000689590</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006992763 -0.024703088 -0.002568360</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013340318 0.010595273 -0.001907782</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000693629 0.001321416 0.000888500</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010431179 0.007274305 0.003185574</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000937493 0.005722421 -0.001664238</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003062739 0.004544531 0.001799096</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005929766 -0.002780807 -0.003275984</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009549142 -0.000385352 0.005414447</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003524835 -0.006426420 -0.007626563</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007965917 -0.007303416 -0.002179190</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002428209 0.001541927 0.001481872</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002902979 -0.000448288 0.003585453</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000943794 0.003870240 -0.001332364</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001228125 0.001882476 0.001186785</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002173991 -0.001408679 -0.002555606</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000005715 -0.000524105 -0.004264140</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003464393 -0.001937383 -0.008704410</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004872837 0.007882169 -0.005068645</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004208187 -0.005028167 0.001252986</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004686818 -0.005886667 -0.000908954</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004623002 0.002162309 0.005571670</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003903484 -0.000123649 0.005308164</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002290920 -0.004072314 -0.004607301</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001780433 -0.000144954 -0.003089541</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000706439 0.000624735 0.000655688</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001976904 -0.000327405 -0.000012243</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002374480 0.001373975 -0.000149359</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000767583 -0.001040129 0.000033085</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001112310 -0.001271353 0.000638791</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005233151 -0.003568917 -0.002767917</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001542493 0.006455437 -0.000054048</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005610545 -0.001038058 -0.003041004</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000378059 0.003195029 0.003796824</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003151783 0.001369722 -0.000994030</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003882085 -0.000530162 0.002451588</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000595127 -0.002840818 -0.003533870</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003360103 -0.003313817 -0.001189556</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.053835765</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.010076063</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1091.55593451799</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1091.55595065851</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000016140518</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1091.55579871162</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000151946895</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1091.55580398004</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005268425</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1091.55580283319</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001146846</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1091.55580454722</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001714027</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1091.55580464151</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000094287</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1091.55580464492</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003413</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1091.55580464532</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000401</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1091.55580464542</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000093</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1091.55580464543</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000015</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">-1091.55580465</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">11</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.086074483912e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.714802204316e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.450123990192e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      299550 IEndB=      299550 NGot=   939524096 MDV=   939333907</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939333907 LenY=   939241050</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="304">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304</array>
                     <array dataType="xsd:string" dictRef="x:label" size="304">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="304">-18.754599 -18.736594 -14.088500 -14.050817 -13.995433 -10.004773 -9.961544 -9.940165 -9.936482 -9.934868 -9.934699 -9.933104 -9.929260 -9.926249 -9.922171 -9.917638 -9.916635 -9.915118 -9.914321 -9.913226 -9.909520 -9.905209 -9.892364 -9.891016 -9.880265 -0.976252 -0.927881 -0.926472 -0.841614 -0.807446 -0.777398 -0.759612 -0.714638 -0.705135 -0.695602 -0.683050 -0.678469 -0.661651 -0.632884 -0.606758 -0.593795 -0.583780 -0.570326 -0.554556 -0.540319 -0.537770 -0.517867 -0.501731 -0.490717 -0.477487 -0.459384 -0.440978 -0.428577 -0.423744 -0.421781 -0.417140 -0.416664 -0.412206 -0.408137 -0.402371 -0.388109 -0.382726 -0.380040 -0.378887 -0.376112 -0.368411 -0.364150 -0.353192 -0.351877 -0.345400 -0.341379 -0.340049 -0.329200 -0.324593 -0.316795 -0.316241 -0.311214 -0.308612 -0.305079 -0.299850 -0.295417 -0.286515 -0.279005 -0.272112 -0.259692 -0.252893 -0.238666 -0.234096 -0.205119 -0.200735 -0.196484 -0.170058 -0.097671 -0.070756 -0.043521 -0.012299 0.051721 0.056068 0.074326 0.078461 0.082238 0.088539 0.092444 0.096527 0.101189 0.101911 0.108674 0.112592 0.118048 0.121725 0.125193 0.126580 0.127014 0.135615 0.137421 0.137556 0.142118 0.148963 0.151613 0.157548 0.158634 0.162268 0.164230 0.168324 0.172338 0.176157 0.178831 0.180789 0.185956 0.189257 0.193659 0.199182 0.202019 0.205523 0.206655 0.210518 0.213663 0.219751 0.220219 0.226436 0.231349 0.233907 0.239416 0.246041 0.247957 0.254932 0.260755 0.263351 0.270719 0.275844 0.279403 0.280870 0.288412 0.299625 0.303575 0.306550 0.308510 0.312970 0.318907 0.320780 0.326215 0.329033 0.331182 0.338723 0.340804 0.344662 0.347767 0.353146 0.358141 0.364453 0.366770 0.373533 0.374959 0.378329 0.383618 0.385852 0.389619 0.396225 0.397451 0.406292 0.414932 0.416046 0.420147 0.426346 0.428686 0.434689 0.438314 0.453638 0.457350 0.466570 0.470601 0.476584 0.481852 0.488237 0.491126 0.501373 0.513374 0.531741 0.533830 0.537360 0.557374 0.575702 0.583416 0.591779 0.609639 0.613898 0.618248 0.637882 0.643728 0.652024 0.661281 0.680900 0.686159 0.700906 0.716179 0.726715 0.755456 0.780453 0.787713 0.825524 0.832644 0.850944 0.853754 0.866709 0.874976 0.887042 0.901966 0.905962 0.907676 0.918367 0.926659 0.935948 0.940072 0.949510 0.951979 0.964018 0.976293 0.986554 0.993310 1.004102 1.008636 1.031216 1.035556 1.043209 1.047531 1.058691 1.077455 1.080493 1.088562 1.095942 1.104573 1.114747 1.122295 1.138837 1.140379 1.141166 1.147620 1.152961 1.177593 1.190732 1.197519 1.207015 1.217933 1.235064 1.257644 1.272245 1.285447 1.309069 1.329302 1.340450 1.391081 1.444766 1.473736 1.488702 1.490378 1.541353 1.570705 1.709836 1.755027 22.297419 22.430055 22.464933 22.516844 22.536363 22.541635 22.550132 22.553668 22.599088 22.606181 22.612317 22.621630 22.647538 22.655627 22.664607 22.671549 22.677837 22.708027 22.750760 22.777310 31.452815 31.531847 31.555938 41.526867 41.582915</array>
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                  </module>
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               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
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               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Thu Nov  9 16:34:32 2017</scalar>
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                  <module cmlx:templateRef="l601.grossorbpop">
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                         units="nonsi:debye">1.5516279 -0.4193997 -0.3638179</array>
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                  <atom elementType="C"
                        id="a18"
                        x3="1.88705069"
                        y3="5.35270088"
                        z3="-0.29865533"/>
                  <atom elementType="C"
                        id="a19"
                        x3="2.98310745"
                        y3="-1.92645219"
                        z3="-0.01523875"/>
                  <atom elementType="C"
                        id="a20"
                        x3="1.47136225"
                        y3="6.17753798"
                        z3="-1.53565097"/>
                  <atom elementType="C"
                        id="a21"
                        x3="4.39214804"
                        y3="-1.75959219"
                        z3="0.07462668"/>
                  <atom elementType="C"
                        id="a22"
                        x3="2.47565248"
                        y3="-3.19824952"
                        z3="-0.40290518"/>
                  <atom elementType="C"
                        id="a23"
                        x3="5.26599658"
                        y3="-2.8286042"
                        z3="-0.21953674"/>
                  <atom elementType="C"
                        id="a24"
                        x3="3.34873575"
                        y3="-4.26401307"
                        z3="-0.69544931"/>
                  <atom elementType="C"
                        id="a25"
                        x3="4.75056649"
                        y3="-4.08567602"
                        z3="-0.60784449"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.13146526"
                        y3="0.53532393"
                        z3="-0.87333337"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-1.94118895"
                        y3="-1.22947109"
                        z3="-1.12804706"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-4.47866769"
                        y3="-0.5441749"
                        z3="-2.24104562"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-3.94689282"
                        y3="-2.18399163"
                        z3="-1.71632387"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-3.97443567"
                        y3="0.89546704"
                        z3="1.18998242"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-4.48851793"
                        y3="1.30755713"
                        z3="-0.47706017"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-2.01046213"
                        y3="0.06326802"
                        z3="1.66968208"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-1.5429204"
                        y3="-1.62956101"
                        z3="1.25631819"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-5.92026823"
                        y3="-2.40412249"
                        z3="-0.23023046"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-6.48899025"
                        y3="-1.95854962"
                        z3="-1.89094957"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-6.51238269"
                        y3="1.02381921"
                        z3="0.94137561"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-5.93946938"
                        y3="-0.60785746"
                        z3="1.47880324"/>
                  <atom elementType="H"
                        id="a38"
                        x3="1.45593794"
                        y3="3.47160045"
                        z3="1.69571568"/>
                  <atom elementType="H"
                        id="a39"
                        x3="3.05132325"
                        y3="3.12499646"
                        z3="0.95550602"/>
                  <atom elementType="H"
                        id="a40"
                        x3="0.43611208"
                        y3="3.74879862"
                        z3="-0.57442384"/>
                  <atom elementType="H"
                        id="a41"
                        x3="2.0172163"
                        y3="3.4381729"
                        z3="-1.34046943"/>
                  <atom elementType="H"
                        id="a42"
                        x3="3.52566853"
                        y3="0.81489871"
                        z3="0.26345466"/>
                  <atom elementType="H"
                        id="a43"
                        x3="1.3901575"
                        y3="5.76110782"
                        z3="0.60442491"/>
                  <atom elementType="H"
                        id="a44"
                        x3="2.97893659"
                        y3="5.45795823"
                        z3="-0.13120266"/>
                  <atom elementType="H"
                        id="a45"
                        x3="1.97355058"
                        y3="5.80593264"
                        z3="-2.44886186"/>
                  <atom elementType="H"
                        id="a46"
                        x3="1.73404932"
                        y3="7.24472364"
                        z3="-1.41610375"/>
                  <atom elementType="H"
                        id="a47"
                        x3="0.37998062"
                        y3="6.11461674"
                        z3="-1.70351136"/>
                  <atom elementType="H"
                        id="a48"
                        x3="4.82098691"
                        y3="-0.80345816"
                        z3="0.392771"/>
                  <atom elementType="H"
                        id="a49"
                        x3="1.39163791"
                        y3="-3.33023107"
                        z3="-0.46591452"/>
                  <atom elementType="H"
                        id="a50"
                        x3="6.34862811"
                        y3="-2.68032932"
                        z3="-0.1398647"/>
                  <atom elementType="H"
                        id="a51"
                        x3="2.93833479"
                        y3="-5.23490751"
                        z3="-0.99467441"/>
                  <atom elementType="H"
                        id="a52"
                        x3="5.42961323"
                        y3="-4.9142653"
                        z3="-0.83690958"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a26" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a28" order="S"/>
                  <bond atomRefs2="a7 a29" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a31" order="S"/>
                  <bond atomRefs2="a8 a30" order="S"/>
                  <bond atomRefs2="a9 a32" order="S"/>
                  <bond atomRefs2="a9 a33" order="S"/>
                  <bond atomRefs2="a10 a34" order="S"/>
                  <bond atomRefs2="a10 a35" order="S"/>
                  <bond atomRefs2="a11 a37" order="S"/>
                  <bond atomRefs2="a11 a36" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a38" order="S"/>
                  <bond atomRefs2="a13 a39" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a41" order="S"/>
                  <bond atomRefs2="a15 a40" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a42" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a44" order="S"/>
                  <bond atomRefs2="a18 a43" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a20 a45" order="S"/>
                  <bond atomRefs2="a20 a47" order="S"/>
                  <bond atomRefs2="a20 a46" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a48" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a49" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a50" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a51" order="S"/>
                  <bond atomRefs2="a25 a52" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">314.2328999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C20H27N3O2/c1-2-3-7-18-16-19(17-8-5-4-6-9-17)21-23(20(18)24)11-10-22-12-14-25-15-13-22/h4-6,8-9,16H,2-3,7,10-15H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,18,15,25,23,24,13,21,22,6,9,7,8,10,11,16,19,12,17,14,5,3,4,2,1/E:(5,6)(8,9)(12,13)(14,15)/CRV:4.3,5.3,6.3,8.3,9.3,16.3,17.3,18.3,19.3,20.3,21.2,24.1/rA:52OO1NNN2CCCCCCC3CC3CC3C3CC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s3;s3;s3;s4s6;s1s7;s1s8;;s12;s2s4s12;s13;s12;s5s16;s15;s17;s18;s19;s19;s21;s22;s23s24;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s15;s15;s16;s18;s18;s20;s20;s20;s21;s22;s23;s24;s25;/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-KIMIK2030</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000208806</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">9-Nov-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">150</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C20H27N3O2)]</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="-6.64188"
                        y3="-0.42815"
                        z3="-0.51707"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.77471"
                        y3="2.07532"
                        z3="1.14906"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-3.76853"
                        y3="-0.70811"
                        z3="-0.20162"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-0.14217"
                        y3="-0.15164"
                        z3="0.75595"/>
                  <atom elementType="N"
                        id="a5"
                        x3="0.74804"
                        y3="-1.15343"
                        z3="0.46032"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.32675"
                        y3="-0.46786"
                        z3="-0.42501"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-4.46995"
                        y3="-1.26647"
                        z3="-1.38643"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-4.48584"
                        y3="0.4979"
                        z3="0.29479"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.54886"
                        y3="-0.58612"
                        z3="0.90929"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-5.9210"
                        y3="-1.6131"
                        z3="-1.0112"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-5.93521"
                        y3="0.13122"
                        z3="0.64887"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.57331"
                        y3="1.57611"
                        z3="0.70621"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.95771"
                        y3="3.0320"
                        z3="0.8120"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.15415"
                        y3="1.24104"
                        z3="0.88819"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.52854"
                        y3="3.85631"
                        z3="-0.43718"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.4723"
                        y3="0.56171"
                        z3="0.41888"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.04556"
                        y3="-0.81141"
                        z3="0.29501"/>
                  <atom elementType="C"
                        id="a18"
                        x3="1.88705"
                        y3="5.3527"
                        z3="-0.29866"/>
                  <atom elementType="C"
                        id="a19"
                        x3="2.98311"
                        y3="-1.92645"
                        z3="-0.01524"/>
                  <atom elementType="C"
                        id="a20"
                        x3="1.47136"
                        y3="6.17754"
                        z3="-1.53565"/>
                  <atom elementType="C"
                        id="a21"
                        x3="4.39215"
                        y3="-1.75959"
                        z3="0.07463"/>
                  <atom elementType="C"
                        id="a22"
                        x3="2.47565"
                        y3="-3.19825"
                        z3="-0.40291"/>
                  <atom elementType="C"
                        id="a23"
                        x3="5.2660"
                        y3="-2.8286"
                        z3="-0.21954"/>
                  <atom elementType="C"
                        id="a24"
                        x3="3.34874"
                        y3="-4.26401"
                        z3="-0.69545"/>
                  <atom elementType="C"
                        id="a25"
                        x3="4.75057"
                        y3="-4.08568"
                        z3="-0.60784"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.13146"
                        y3="0.53532"
                        z3="-0.87333"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-1.94119"
                        y3="-1.22947"
                        z3="-1.12805"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-4.47867"
                        y3="-0.54418"
                        z3="-2.24105"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-3.94689"
                        y3="-2.18399"
                        z3="-1.71632"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-3.97444"
                        y3="0.89547"
                        z3="1.18998"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-4.48852"
                        y3="1.30756"
                        z3="-0.47706"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-2.01046"
                        y3="0.06327"
                        z3="1.66968"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-1.54292"
                        y3="-1.62956"
                        z3="1.25632"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-5.92027"
                        y3="-2.40412"
                        z3="-0.23023"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-6.48899"
                        y3="-1.95855"
                        z3="-1.89095"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-6.51238"
                        y3="1.02382"
                        z3="0.94138"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-5.93947"
                        y3="-0.60786"
                        z3="1.4788"/>
                  <atom elementType="H"
                        id="a38"
                        x3="1.45594"
                        y3="3.4716"
                        z3="1.69572"/>
                  <atom elementType="H"
                        id="a39"
                        x3="3.05132"
                        y3="3.1250"
                        z3="0.95551"/>
                  <atom elementType="H"
                        id="a40"
                        x3="0.43611"
                        y3="3.7488"
                        z3="-0.57442"/>
                  <atom elementType="H"
                        id="a41"
                        x3="2.01722"
                        y3="3.43817"
                        z3="-1.34047"/>
                  <atom elementType="H"
                        id="a42"
                        x3="3.52567"
                        y3="0.8149"
                        z3="0.26346"/>
                  <atom elementType="H"
                        id="a43"
                        x3="1.39016"
                        y3="5.76111"
                        z3="0.60443"/>
                  <atom elementType="H"
                        id="a44"
                        x3="2.97894"
                        y3="5.45796"
                        z3="-0.1312"/>
                  <atom elementType="H"
                        id="a45"
                        x3="1.97355"
                        y3="5.80593"
                        z3="-2.44886"/>
                  <atom elementType="H"
                        id="a46"
                        x3="1.73405"
                        y3="7.24472"
                        z3="-1.4161"/>
                  <atom elementType="H"
                        id="a47"
                        x3="0.37998"
                        y3="6.11462"
                        z3="-1.70351"/>
                  <atom elementType="H"
                        id="a48"
                        x3="4.82099"
                        y3="-0.80346"
                        z3="0.39277"/>
                  <atom elementType="H"
                        id="a49"
                        x3="1.39164"
                        y3="-3.33023"
                        z3="-0.46592"/>
                  <atom elementType="H"
                        id="a50"
                        x3="6.34863"
                        y3="-2.68033"
                        z3="-0.13987"/>
                  <atom elementType="H"
                        id="a51"
                        x3="2.93834"
                        y3="-5.23491"
                        z3="-0.99467"/>
                  <atom elementType="H"
                        id="a52"
                        x3="5.42961"
                        y3="-4.91427"
                        z3="-0.83691"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a26" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a28" order="S"/>
                  <bond atomRefs2="a7 a29" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a31" order="S"/>
                  <bond atomRefs2="a8 a30" order="S"/>
                  <bond atomRefs2="a9 a32" order="S"/>
                  <bond atomRefs2="a9 a33" order="S"/>
                  <bond atomRefs2="a10 a34" order="S"/>
                  <bond atomRefs2="a10 a35" order="S"/>
                  <bond atomRefs2="a11 a37" order="S"/>
                  <bond atomRefs2="a11 a36" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a38" order="S"/>
                  <bond atomRefs2="a13 a39" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a41" order="S"/>
                  <bond atomRefs2="a15 a40" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a42" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a44" order="S"/>
                  <bond atomRefs2="a18 a43" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a20 a45" order="S"/>
                  <bond atomRefs2="a20 a47" order="S"/>
                  <bond atomRefs2="a20 a46" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a48" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a49" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a50" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a51" order="S"/>
                  <bond atomRefs2="a25 a52" order="S"/>
               </bondArray>
               <formula concise="C 20 H 27 N 3 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">314.2328999999998</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/C20H27N3O2/c1-2-3-7-18-16-19(17-8-5-4-6-9-17)21-23(20(18)24)11-10-22-12-14-25-15-13-22/h4-6,8-9,16H,2-3,7,10-15H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,18,15,25,23,24,13,21,22,6,9,7,8,10,11,16,19,12,17,14,5,3,4,2,1/E:(5,6)(8,9)(12,13)(14,15)/CRV:4.3,5.3,6.3,8.3,9.3,16.3,17.3,18.3,19.3,20.3,21.2,24.1/rA:52OO1NNN2CCCCCCC3CC3CC3C3CC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s3;s3;s3;s4s6;s1s7;s1s8;;s12;s2s4s12;s13;s12;s5s16;s15;s17;s18;s19;s19;s21;s22;s23s24;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s15;s15;s16;s18;s18;s20;s20;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7966.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=000208806-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">000208806</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="52">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="52">16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="52">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 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="52">0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="52">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000220 0.000046 0.066125 0.024006</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.891846e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">2087.0479341955</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">304</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">708</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">304</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">92</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">92</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C20H27N3O2</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="6.474403"
                                 y3="-1.019935"
                                 z3="0.369445">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.789388"
                                 y3="1.946437"
                                 z3="-1.16298">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="3.584331"
                                 y3="-1.078923"
                                 z3="0.090141">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-0.002476"
                                 y3="-0.234863"
                                 z3="-0.804017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-0.96107"
                                 y3="-1.173493"
                                 z3="-0.515043">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.167515"
                                 y3="-0.736714"
                                 z3="0.338934">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="4.257399"
                                 y3="-1.711961"
                                 z3="1.253653">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="4.383169"
                                 y3="0.080275"
                                 z3="-0.393101">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.365759"
                                 y3="-0.769542"
                                 z3="-0.986046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="5.673538"
                                 y3="-2.157821"
                                 z3="0.850866">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="5.796417"
                                 y3="-0.385883"
                                 z3="-0.775108">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.583404"
                                 y3="1.614308"
                                 z3="-0.696045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.859399"
                                 y3="3.096608"
                                 z3="-0.768032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.195694"
                                 y3="1.178406"
                                 z3="-0.904944">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.353753"
                                 y3="3.861058"
                                 z3="0.490566">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.551815"
                                 y3="0.663932"
                                 z3="-0.415479">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.227192"
                                 y3="-0.739365"
                                 z3="-0.324427">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-1.601326"
                                 y3="5.382482"
                                 z3="0.386264">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.241263"
                                 y3="-1.787691"
                                 z3="-0.022349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-1.109242"
                                 y3="6.148704"
                                 z3="1.632887">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-4.634963"
                                 y3="-1.514699"
                                 z3="-0.088615">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-2.825182"
                                 y3="-3.101352"
                                 z3="0.333227">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-5.582289"
                                 y3="-2.521538"
                                 z3="0.197355">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-3.771523"
                                 y3="-4.104977"
                                 z3="0.617629">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-5.157146"
                                 y3="-3.821124"
                                 z3="0.553741">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.053484"
                                 y3="0.268855"
                                 z3="0.809388">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.735318"
                                 y3="-1.48173"
                                 z3="1.032565">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.331072"
                                 y3="-1.009907"
                                 z3="2.121895">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.671624"
                                 y3="-2.594583"
                                 z3="1.573216">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.891322"
                                 y3="0.532962"
                                 z3="-1.272946">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="4.456275"
                                 y3="0.871573"
                                 z3="0.394177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="1.86466"
                                 y3="-0.140903"
                                 z3="-1.740288">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="1.277451"
                                 y3="-1.802352"
                                 z3="-1.35311">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="5.603651"
                                 y3="-2.930499"
                                 z3="0.054804">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="6.225505"
                                 y3="-2.56244"
                                 z3="1.715467">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="6.434775"
                                 y3="0.467103"
                                 z3="-1.058559">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="5.734749"
                                 y3="-1.106137"
                                 z3="-1.619187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-1.337696"
                                 y3="3.515617"
                                 z3="-1.650211">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-2.944783"
                                 y3="3.273595"
                                 z3="-0.893907">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-0.270711"
                                 y3="3.669818"
                                 z3="0.609918">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-1.860538"
                                 y3="3.462078"
                                 z3="1.392541">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-3.581244"
                                 y3="0.991535"
                                 z3="-0.239991">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-1.08707"
                                 y3="5.771145"
                                 z3="-0.515808">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-2.684386"
                                 y3="5.57205"
                                 z3="0.236662">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-1.625901"
                                 y3="5.79692"
                                 z3="2.545877">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-1.293061"
                                 y3="7.234688"
                                 z3="1.537853">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-0.023521"
                                 y3="6.001375"
                                 z3="1.783725">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-4.995318"
                                 y3="-0.523026"
                                 z3="-0.381942">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-1.753319"
                                 y3="-3.314848"
                                 z3="0.378013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-6.651772"
                                 y3="-2.29156"
                                 z3="0.136207">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-3.4309"
                                 y3="-5.109609"
                                 z3="0.892022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-5.893127"
                                 y3="-4.601417"
                                 z3="0.77648">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a26" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a28" order="S"/>
                           <bond atomRefs2="a7 a29" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a31" order="S"/>
                           <bond atomRefs2="a8 a30" order="S"/>
                           <bond atomRefs2="a9 a32" order="S"/>
                           <bond atomRefs2="a9 a33" order="S"/>
                           <bond atomRefs2="a10 a34" order="S"/>
                           <bond atomRefs2="a10 a35" order="S"/>
                           <bond atomRefs2="a11 a37" order="S"/>
                           <bond atomRefs2="a11 a36" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a38" order="S"/>
                           <bond atomRefs2="a13 a39" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a41" order="S"/>
                           <bond atomRefs2="a15 a40" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a42" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a44" order="S"/>
                           <bond atomRefs2="a18 a43" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a20 a45" order="S"/>
                           <bond atomRefs2="a20 a47" order="S"/>
                           <bond atomRefs2="a20 a46" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a48" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a49" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a50" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a24 a51" order="S"/>
                           <bond atomRefs2="a25 a52" order="S"/>
                        </bondArray>
                        <formula concise="C 20 H 27 N 3 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">314.2328999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H27N3O2/c1-2-3-7-18-16-19(17-8-5-4-6-9-17)21-23(20(18)24)11-10-22-12-14-25-15-13-22/h4-6,8-9,16H,2-3,7,10-15H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,18,15,25,23,24,13,21,22,6,9,7,8,10,11,16,19,12,17,14,5,3,4,2,1/E:(5,6)(8,9)(12,13)(14,15)/CRV:4.3,5.3,6.3,8.3,9.3,16.3,17.3,18.3,19.3,20.3,21.2,24.1/rA:52OO1NNN2CCCCCCC3CC3CC3C3CC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s3;s3;s3;s4s6;s1s7;s1s8;;s12;s2s4s12;s13;s12;s5s16;s15;s17;s18;s19;s19;s21;s22;s23s24;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s15;s15;s16;s18;s18;s20;s20;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1987545 0.1149192 0.0773001</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= 20910 NPrTT= 105717 LenC2= 16697 LenP2D= 50099.</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= 304 RedAO= T EigKep= 9.02D-04 NBF= 304</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304</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= 283 283 283 283 283 MxSgAt= 52 MxSgA2= 52.</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">-1091.06862000175</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1091.09655186772</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.027931865969</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1090.90167388098</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.194877986738</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1091.14196595363</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.240292072642</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1091.48547607226</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.343510118637</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1091.52142919171</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.035953119447</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1091.55011053496</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.028681343245</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1091.55413959649</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004029061532</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1091.55554641745</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001406820966</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1091.55572707583</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000180658373</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1091.55573166191</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004586082</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1091.55572689105</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000004770862</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1091.55572995817</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003067128</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1091.55572712375</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002834419</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1091.55573382665</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006702900</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1091.55573422088</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000394227</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1091.55573423443</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000013551</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1091.55573423592</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001492</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1091.55573423599</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000067</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1091.55573423606</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000070</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">-1091.55573424</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">20</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.086074867170e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.714802924170e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.450124388569e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      300058 IEndB=      300058 NGot=   939524096 MDV=   939333399</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939333399 LenY=   939240542</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    52.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     53 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="1">IDoAtm=11</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= 939523268 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">IRaf= 650000000 NMat= 159 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 159 NMatS0= 159 NMatT0= 0 NMatD0= 159 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Integrals replicated using symmetry in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 159 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">156 vectors produced by pass 0 Test12= 1.95D-14 1.00D-09 XBig12= 6.59D+02 1.13D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 156 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">156 vectors produced by pass 1 Test12= 1.95D-14 1.00D-09 XBig12= 2.97D+02 3.05D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">156 vectors produced by pass 2 Test12= 1.95D-14 1.00D-09 XBig12= 6.44D-01 8.59D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">156 vectors produced by pass 3 Test12= 1.95D-14 1.00D-09 XBig12= 1.86D-04 8.77D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">92 vectors produced by pass 4 Test12= 1.95D-14 1.00D-09 XBig12= 3.61D-08 1.97D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">6 vectors produced by pass 5 Test12= 1.95D-14 1.00D-09 XBig12= 4.36D-12 2.49D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 1.95D-14 1.00D-09 XBig12= 1.96D-15 2.76D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 4.26D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 724 with 159 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 260.75 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">323.554 36.786 300.676 -13.086 -22.924 158.009</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">573.064 76.055 536.517 -41.847 -64.528 264.646</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">PT7416.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Thu Nov  9 17:05:42 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="92">-18.75458 -18.73659 -14.08850 -14.05081 -13.99542 -10.00477 -9.96155 -9.94017 -9.93648 -9.93486 -9.93470 -9.93311 -9.92926 -9.92624 -9.92217 -9.91763 -9.91663 -9.91511 -9.91432 -9.91322 -9.90952 -9.90520 -9.89236 -9.89101 -9.88026 -0.97625 -0.92787 -0.92647 -0.84161 -0.80745 -0.77740 -0.75961 -0.71463 -0.70513 -0.69561 -0.68305 -0.67847 -0.66165 -0.63288 -0.60676 -0.59379 -0.58378 -0.57032 -0.55455 -0.54032 -0.53777 -0.51787 -0.50173 -0.49071 -0.47749 -0.45938 -0.44097 -0.42858 -0.42374 -0.42178 -0.41714 -0.41666 -0.41220 -0.40813 -0.40237 -0.38811 -0.38272 -0.38004 -0.37889 -0.37611 -0.36841 -0.36415 -0.35319 -0.35188 -0.34540 -0.34138 -0.34005 -0.32920 -0.32459 -0.31679 -0.31624 -0.31122 -0.30861 -0.30508 -0.29985 -0.29542 -0.28651 -0.27900 -0.27211 -0.25969 -0.25289 -0.23867 -0.23410 -0.20512 -0.20073 -0.19648 -0.17006</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="212">-0.09767 -0.07076 -0.04352 -0.01230 0.05173 0.05607 0.07433 0.07847 0.08224 0.08853 0.09245 0.09653 0.10119 0.10192 0.10867 0.11260 0.11805 0.12173 0.12519 0.12658 0.12701 0.13562 0.13742 0.13755 0.14213 0.14896 0.15161 0.15755 0.15864 0.16227 0.16423 0.16832 0.17233 0.17616 0.17883 0.18079 0.18595 0.18926 0.19366 0.19919 0.20203 0.20552 0.20666 0.21052 0.21366 0.21975 0.22022 0.22643 0.23135 0.23392 0.23943 0.24604 0.24796 0.25497 0.26076 0.26335 0.27072 0.27590 0.27940 0.28087 0.28843 0.29965 0.30358 0.30655 0.30851 0.31297 0.31891 0.32079 0.32622 0.32902 0.33118 0.33872 0.34080 0.34467 0.34777 0.35315 0.35816 0.36446 0.36678 0.37357 0.37498 0.37835 0.38363 0.38585 0.38962 0.39628 0.39744 0.40628 0.41493 0.41607 0.42017 0.42636 0.42869 0.43470 0.43832 0.45365 0.45736 0.46657 0.47061 0.47658 0.48184 0.48823 0.49113 0.50138 0.51338 0.53174 0.53382 0.53737 0.55738 0.57571 0.58343 0.59177 0.60965 0.61389 0.61825 0.63788 0.64373 0.65201 0.66126 0.68088 0.68617 0.70091 0.71618 0.72672 0.75545 0.78047 0.78771 0.82552 0.83265 0.85094 0.85380 0.86671 0.87498 0.88705 0.90199 0.90597 0.90770 0.91837 0.92666 0.93595 0.94008 0.94952 0.95198 0.96402 0.97634 0.98659 0.99331 1.00410 1.00864 1.03121 1.03555 1.04319 1.04754 1.05868 1.07745 1.08050 1.08856 1.09595 1.10457 1.11475 1.12230 1.13884 1.14038 1.14117 1.14762 1.15296 1.17761 1.19076 1.19753 1.20700 1.21793 1.23507 1.25764 1.27225 1.28544 1.30908 1.32930 1.34046 1.39108 1.44477 1.47375 1.48869 1.49037 1.54136 1.57071 1.70984 1.75503 22.29742 22.43006 22.46494 22.51685 22.53637 22.54164 22.55014 22.55367 22.59909 22.60618 22.61232 22.62163 22.64754 22.65563 22.66461 22.67155 22.67784 22.70803 22.75076 22.77731 31.45282 31.53185 31.55594 41.52688 41.58292</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="52">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="52">O O N N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="52">-0.247388 -0.278651 -0.097147 -0.205032 -0.040401 -0.343280 -0.350460 -0.339319 -0.381486 -0.313007 -0.319061 0.341255 -0.540075 0.110181 -0.372067 -0.399716 0.028347 -0.342759 0.343220 -0.697054 -0.372540 -0.365583 -0.250045 -0.231235 -0.237722 0.223445 0.218560 0.192441 0.210864 0.221010 0.199383 0.250234 0.249344 0.191606 0.213054 0.215470 0.192305 0.229536 0.204882 0.241440 0.196153 0.239042 0.203826 0.191339 0.209239 0.216903 0.216198 0.217857 0.269669 0.227577 0.228300 0.231350</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="25">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="25">O O N N N C C C C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="25">-0.247388 -0.278651 -0.097147 -0.205032 -0.040401 0.098725 0.052845 0.081075 0.118092 0.091653 0.088714 0.341255 -0.105658 0.110181 0.065526 -0.160674 0.028347 0.052406 0.343220 -0.054715 -0.154683 -0.095914 -0.022469 -0.002935 -0.006371</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">-1.57365767e+00 -3.10196281e-01 3.77890245e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.23553954e+02 3.67858656e+01 3.00675590e+02 -1.30860950e+01 -2.29238604e+01 1.58008840e+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">-10.9969 -5.6824 -0.0009 -0.0008 -0.0007 2.4130 6.5773 15.9936 17.8041</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="150">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="150">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="150">-6.0614 15.7116 17.4717 27.0004 30.9697 55.9776 60.4919 76.9614 86.8176 96.4404 117.9370 126.9585 142.9470 197.9665 211.4294 225.5540 234.8695 243.8702 250.1861 263.2093 305.3156 313.5811 327.4478 345.3441 355.0824 389.3200 395.2547 400.8060 413.9000 443.1276 469.6777 484.1476 517.7317 560.8628 570.4010 590.3367 614.1148 619.3678 649.3782 665.4470 697.0816 730.7647 743.8079 755.0219 765.9101 781.5121 792.8868 797.2385 812.8907 840.2741 850.0530 888.5343 893.2129 901.4008 911.8763 928.4426 930.1048 958.8093 982.2333 988.9127 996.7871 999.2074 1002.4014 1011.9944 1027.1738 1030.7601 1042.9929 1053.4809 1067.1750 1071.2666 1084.1288 1089.4077 1098.6920 1104.4055 1109.0812 1130.0100 1137.0692 1173.4359 1187.1076 1190.9681 1194.3125 1203.9571 1211.9991 1240.6091 1249.5303 1256.8014 1269.3862 1275.0384 1286.9073 1289.8680 1294.2167 1309.9454 1312.2346 1317.5608 1324.3894 1331.2836 1333.3568 1343.6898 1347.1797 1365.5938 1370.9520 1381.6423 1389.0371 1389.6964 1391.8936 1422.3936 1437.7601 1444.8681 1450.0850 1452.1713 1453.2555 1460.9516 1467.2128 1475.7627 1477.2589 1477.4470 1479.3304 1486.9096 1492.4065 1564.9676 1586.8249 1612.0831 1621.5995 2868.5112 2878.7646 2902.5889 2954.5016 2959.3041 2963.7475 2973.3381 2976.0214 2986.0367 3010.8740 3028.1362 3035.3590 3035.6632 3042.6965 3054.6507 3059.6739 3071.4383 3073.5778 3079.7475 3084.6010 3126.5725 3130.8524 3134.4916 3143.9781 3150.3949 3161.1102 3171.9922</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="150">5.0858 3.4634 3.1868 4.5043 3.9471 3.0134 1.9022 5.3914 4.1134 4.0082 3.3907 3.0968 4.1643 3.8959 3.4436 1.2523 2.6510 3.8549 2.1819 2.5695 2.7161 4.3243 3.4863 3.5164 3.3619 4.1149 2.4888 2.7909 3.3946 5.5985 2.7884 3.5984 4.8825 5.3894 3.4381 3.6429 3.3735 4.8727 4.9736 4.5595 1.7495 1.2559 2.0430 4.2688 3.1181 2.0481 1.5234 1.8603 2.6205 1.6057 1.2687 1.7379 2.4402 4.4031 1.6943 1.4501 1.3913 4.1772 1.3928 5.6848 2.6908 2.7310 1.3501 4.1275 2.2160 2.1351 3.8373 2.0059 2.6315 2.1860 1.9770 2.2749 1.7176 2.1655 2.1912 2.5249 2.6371 1.0596 1.2065 1.4636 1.3664 2.0272 1.4190 1.4299 3.0416 1.5884 1.3085 1.2576 1.4208 1.0770 1.2825 1.2801 1.4839 1.3436 1.4243 1.7214 1.5856 1.5326 1.3108 1.4043 1.2798 5.8098 1.4508 1.2159 2.5781 2.1571 1.2764 1.0826 1.0853 1.0984 1.1493 1.0970 1.0700 1.1201 1.7839 1.0425 1.5554 1.0813 2.5476 7.6996 6.1474 6.1208 7.7872 1.0700 1.0699 1.0685 1.0664 1.0665 1.0589 1.0387 1.0590 1.0601 1.0970 1.0906 1.0907 1.1006 1.0897 1.0590 1.1037 1.1002 1.1005 1.0966 1.0977 1.0848 1.1063 1.0885 1.0925 1.0921 1.0962 1.0993</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="150">0.0001 0.0005 0.0006 0.0019 0.0022 0.0056 0.0041 0.0188 0.0183 0.0220 0.0278 0.0294 0.0501 0.0900 0.0907 0.0375 0.0862 0.1351 0.0805 0.1049 0.1492 0.2505 0.2202 0.2471 0.2497 0.3675 0.2291 0.2642 0.3426 0.6477 0.3624 0.4969 0.7711 0.9989 0.6591 0.7480 0.7496 1.1013 1.2357 1.1896 0.5009 0.3951 0.6659 1.4337 1.0777 0.7370 0.5643 0.6966 1.0202 0.6680 0.5401 0.8084 1.1471 2.1079 0.8301 0.7365 0.7091 2.2626 0.7917 3.2755 1.5752 1.6065 0.7993 2.4906 1.3776 1.3365 2.4595 1.3116 1.7657 1.4781 1.3690 1.5907 1.2216 1.5562 1.5880 1.8996 2.0088 0.8596 1.0018 1.2231 1.1483 1.7312 1.2281 1.2966 2.7980 1.4783 1.2423 1.2046 1.3864 1.0557 1.2657 1.2942 1.5055 1.3742 1.4719 1.7976 1.6608 1.6303 1.4016 1.5430 1.4172 6.5344 1.6492 1.3835 2.9428 2.5713 1.5545 1.3316 1.3446 1.3647 1.4302 1.3796 1.3572 1.4373 2.2936 1.3408 2.0055 1.4085 3.3432 11.1104 9.1202 9.3721 12.0648 5.1875 5.2240 5.3040 5.4845 5.5030 5.4800 5.4105 5.5262 5.5690 5.8595 5.8921 5.9206 5.9754 5.9437 5.8222 6.0879 6.1152 6.1256 6.1279 6.1534 6.2479 6.3890 6.3010 6.3626 6.3861 6.4540 6.5168</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="150">0.0518 0.0473 0.0569 0.2772 0.1522 0.4204 0.5826 1.0449 0.1712 0.7666 3.0523 1.3305 2.4475 3.4089 0.6556 0.0835 4.8645 0.3111 0.5171 2.5793 2.6662 5.2103 7.7995 11.3196 2.7166 6.6407 0.5273 0.0311 3.3844 7.2264 0.7965 4.9088 11.2785 16.0384 3.7144 11.3603 10.2046 4.5965 9.9762 6.8483 47.4206 8.0976 4.9764 3.5841 3.3411 57.4575 3.9310 6.3020 15.2170 0.2186 0.5770 5.2593 7.8999 13.3227 18.3840 2.9955 7.8720 8.8128 0.4609 0.8058 69.1534 6.9467 0.7520 25.6715 8.3420 0.2079 20.6845 12.7286 4.6052 8.8390 22.6931 16.0859 3.0715 26.4014 2.6894 38.7536 94.8226 0.1702 4.5996 21.8360 1.6385 3.9216 1.6791 9.5624 23.0814 2.4290 5.1302 3.8662 34.2306 4.1327 2.2243 12.2069 6.2611 9.8896 7.0575 6.1947 2.6402 0.5310 6.8655 3.7127 5.5938 0.6144 4.1073 13.2715 10.5740 23.4202 21.7939 2.5946 1.4335 13.8122 1.9381 10.9764 0.3263 2.8699 9.5632 12.5546 4.6548 15.0473 36.6815 308.0890 3.9469 17.7253 38.6224 58.9831 70.0909 79.8543 34.8240 105.2494 27.9587 27.2794 20.4247 55.4916 11.2932 22.5880 31.1728 0.8342 27.4732 21.0884 6.0709 68.4050 73.4557 41.1315 35.9494 4.0106 3.0487 7.5198 5.0941 33.9178 27.2335 15.8648</array>
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                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a20 a45" order="S"/>
                  <bond atomRefs2="a20 a47" order="S"/>
                  <bond atomRefs2="a20 a46" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a48" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a49" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a50" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a51" order="S"/>
                  <bond atomRefs2="a25 a52" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">314.2328999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C20H27N3O2/c1-2-3-7-18-16-19(17-8-5-4-6-9-17)21-23(20(18)24)11-10-22-12-14-25-15-13-22/h4-6,8-9,16H,2-3,7,10-15H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,18,15,25,23,24,13,21,22,6,9,7,8,10,11,16,19,12,17,14,5,3,4,2,1/E:(5,6)(8,9)(12,13)(14,15)/CRV:4.3,5.3,6.3,8.3,9.3,16.3,17.3,18.3,19.3,20.3,21.2,24.1/rA:52OO1NNN2CCCCCCC3CC3CC3C3CC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s3;s3;s3;s4s6;s1s7;s1s8;;s12;s2s4s12;s13;s12;s5s16;s15;s17;s18;s19;s19;s21;s22;s23s24;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s15;s15;s16;s18;s18;s20;s20;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
