<?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-KIMIK2034</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000211330</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">19-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="1.48745"
                        y3="0.12279"
                        z3="-0.35886"/>
                  <atom elementType="O"
                        id="a2"
                        x3="1.57298"
                        y3="-3.39724"
                        z3="1.66419"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-0.4020"
                        y3="2.9152"
                        z3="-1.7530"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.13683"
                        y3="1.66983"
                        z3="-0.97153"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.66608"
                        y3="2.82286"
                        z3="-2.5415"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.34033"
                        y3="4.13323"
                        z3="-0.87827"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.37302"
                        y3="1.3977"
                        z3="-1.07362"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.04337"
                        y3="-2.52619"
                        z3="1.28987"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.14126"
                        y3="-1.71798"
                        z3="0.7518"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.31699"
                        y3="-1.73987"
                        z3="1.13379"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.68989"
                        y3="-1.71544"
                        z3="0.45622"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.47413"
                        y3="-2.37146"
                        z3="1.01724"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.70855"
                        y3="-0.48106"
                        z3="-0.23404"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.95199"
                        y3="2.62531"
                        z3="-1.73627"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-0.13805"
                        y3="5.38281"
                        z3="-1.73601"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.79862"
                        y3="-0.89275"
                        z3="2.15517"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.02755"
                        y3="-1.83542"
                        z3="-0.07204"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.91817"
                        y3="-2.38064"
                        z3="0.62935"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.90184"
                        y3="0.06587"
                        z3="-0.73856"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-3.97854"
                        y3="-0.16217"
                        z3="1.94441"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-2.08013"
                        y3="-0.76307"
                        z3="3.46003"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-4.19961"
                        y3="-1.10231"
                        z3="-0.27285"/>
                  <atom elementType="C"
                        id="a23"
                        x3="5.10888"
                        y3="-1.85087"
                        z3="0.13588"/>
                  <atom elementType="C"
                        id="a24"
                        x3="5.09497"
                        y3="-0.62858"
                        z3="-0.5481"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-4.67524"
                        y3="-0.26346"
                        z3="0.7380"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-0.44729"
                        y3="1.72569"
                        z3="0.0936"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-0.6912"
                        y3="0.80227"
                        z3="-1.39565"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-1.54008"
                        y3="1.98727"
                        z3="-3.2667"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-1.74176"
                        y3="3.75099"
                        z3="-3.15233"/>
                  <atom elementType="H"
                        id="a30"
                        x3="0.52341"
                        y3="4.02275"
                        z3="-0.18567"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-1.24498"
                        y3="4.24955"
                        z3="-0.24201"/>
                  <atom elementType="H"
                        id="a32"
                        x3="1.70861"
                        y3="1.25925"
                        z3="-2.1143"/>
                  <atom elementType="H"
                        id="a33"
                        x3="1.98774"
                        y3="2.15241"
                        z3="-0.56018"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-1.1092"
                        y3="-3.4987"
                        z3="0.75853"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-0.86071"
                        y3="-2.80944"
                        z3="2.34812"/>
                  <atom elementType="H"
                        id="a36"
                        x3="0.14486"
                        y3="-0.69452"
                        z3="1.19296"/>
                  <atom elementType="H"
                        id="a37"
                        x3="0.02159"
                        y3="-1.54254"
                        z3="-0.34123"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-2.94702"
                        y3="1.68609"
                        z3="-1.16905"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-3.11234"
                        y3="3.43712"
                        z3="-1.01798"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-3.82657"
                        y3="2.59725"
                        z3="-2.3956"/>
                  <atom elementType="H"
                        id="a41"
                        x3="0.68206"
                        y3="5.24154"
                        z3="-2.45286"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-1.03347"
                        y3="5.63072"
                        z3="-2.31715"/>
                  <atom elementType="H"
                        id="a43"
                        x3="0.1061"
                        y3="6.24991"
                        z3="-1.1135"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-2.66179"
                        y3="-2.49117"
                        z3="-0.86114"/>
                  <atom elementType="H"
                        id="a45"
                        x3="3.9168"
                        y3="-3.33683"
                        z3="1.16796"/>
                  <atom elementType="H"
                        id="a46"
                        x3="3.90512"
                        y3="1.01165"
                        z3="-1.27016"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-4.35812"
                        y3="0.48836"
                        z3="2.73009"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-2.10108"
                        y3="-1.71197"
                        z3="4.01745"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-1.02318"
                        y3="-0.49711"
                        z3="3.31665"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-2.5200"
                        y3="0.0010"
                        z3="4.11294"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-4.7416"
                        y3="-1.18955"
                        z3="-1.21164"/>
                  <atom elementType="H"
                        id="a52"
                        x3="6.04508"
                        y3="-2.38443"
                        z3="0.28109"/>
                  <atom elementType="H"
                        id="a53"
                        x3="6.02707"
                        y3="-0.21426"
                        z3="-0.93605"/>
                  <atom elementType="H"
                        id="a54"
                        x3="-5.58972"
                        y3="0.30681"
                        z3="0.5896"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a27" order="S"/>
                  <bond atomRefs2="a4 a26" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a29" order="S"/>
                  <bond atomRefs2="a5 a28" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a6 a30" order="S"/>
                  <bond atomRefs2="a6 a31" order="S"/>
                  <bond atomRefs2="a7 a32" order="S"/>
                  <bond atomRefs2="a7 a33" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a35" order="S"/>
                  <bond atomRefs2="a8 a34" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a36" order="S"/>
                  <bond atomRefs2="a9 a37" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a18" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a14 a38" order="S"/>
                  <bond atomRefs2="a14 a39" order="S"/>
                  <bond atomRefs2="a14 a40" order="S"/>
                  <bond atomRefs2="a15 a41" order="S"/>
                  <bond atomRefs2="a15 a42" order="S"/>
                  <bond atomRefs2="a15 a43" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a17 a22" order="S"/>
                  <bond atomRefs2="a17 a44" order="S"/>
                  <bond atomRefs2="a18 a23" order="S"/>
                  <bond atomRefs2="a18 a45" order="S"/>
                  <bond atomRefs2="a19 a24" order="S"/>
                  <bond atomRefs2="a19 a46" order="S"/>
                  <bond atomRefs2="a20 a25" order="S"/>
                  <bond atomRefs2="a20 a47" order="S"/>
                  <bond atomRefs2="a21 a48" order="S"/>
                  <bond atomRefs2="a21 a49" order="S"/>
                  <bond atomRefs2="a21 a50" order="S"/>
                  <bond atomRefs2="a22 a25" order="S"/>
                  <bond atomRefs2="a22 a51" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a52" order="S"/>
                  <bond atomRefs2="a24 a53" order="S"/>
                  <bond atomRefs2="a25 a54" order="S"/>
               </bondArray>
               <formula concise="C22H29NO2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">310.2408999999998</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/C22H29NO2/c1-4-23(5-2)16-17-25-22-13-9-8-12-20(22)21(24)15-14-19-11-7-6-10-18(19)3/h6-13H,4-5,14-17H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,21,5,6,25,22,23,24,20,17,18,19,8,9,4,7,16,10,11,12,13,3,2,1/E:(1,2)(4,5)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.3,19.3,20.3,21.3,22.3,24.1/rA:54OO1NCCCCCCC3C3C3C3CCC3C3C3C3C3CC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s1s4;;s8;s8;;s2s9s11;s1s11;s5;s6;s10;s10;s11;s13;s16;s16;s17;s18;s19s23;s20s22;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s14;s14;s14;s15;s15;s15;s17;s18;s19;s20;s21;s21;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-6677.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=000211330.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">000211330</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="54">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="54">16 16 14 12 12 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 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="54">15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="54">0 0 2 0 0 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 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="54">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="55">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 R55</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="55">1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 8 9 9 9 10 10 11 11 11 13 14 14 14 15 15 15 16 16 17 17 18 18 19 19 20 20 21 21 21 22 22 23 23 24 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="55">7 13 12 4 5 6 7 26 27 14 28 29 15 30 31 32 33 9 10 34 35 12 36 37 16 17 12 13 18 19 38 39 40 41 42 43 20 21 22 44 23 45 24 46 25 47 48 49 50 25 51 24 52 53 54</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="55">1.4661 1.368 1.2168 1.494 1.4927 1.5008 1.5376 1.1109 1.1135 1.53 1.1135 1.1137 1.5291 1.1126 1.1121 1.1022 1.1005 1.5317 1.5049 1.1102 1.1106 1.508 1.1145 1.1135 1.4117 1.4029 1.491 1.4144 1.4075 1.4063 1.0972 1.0958 1.0956 1.0984 1.0959 1.095 1.4037 1.4952 1.397 1.0893 1.3935 1.0975 1.3936 1.0849 1.3968 1.0884 1.1007 1.0993 1.0971 1.397 1.0875 1.4007 1.0873 1.0913 1.0879</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="55">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="97">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="97">7 4 4 5 3 3 3 7 7 26 3 3 3 14 14 28 3 3 3 15 15 30 1 1 1 4 4 32 9 9 9 10 10 34 8 8 8 12 12 36 8 8 16 12 12 13 2 2 9 1 1 11 5 5 5 38 38 39 6 6 6 41 41 42 10 10 20 10 10 22 11 11 23 13 13 24 16 16 25 16 16 16 48 48 49 17 17 25 18 18 24 19 19 23 20 20 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="97">1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="97">13 5 6 6 7 26 27 26 27 27 14 28 29 28 29 29 15 30 31 30 31 31 4 32 33 32 33 33 10 34 35 34 35 35 12 36 37 36 37 37 16 17 17 13 18 18 9 11 11 11 19 19 38 39 40 39 40 40 41 42 43 42 43 43 20 21 21 22 44 44 23 45 45 24 46 46 25 47 47 48 49 50 49 50 50 25 51 51 24 52 52 23 53 53 22 54 54</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="97">119.8694 112.0275 111.3677 113.1332 106.6844 114.2064 111.2154 110.3043 109.0082 105.3817 116.2131 107.134 107.2006 109.9354 109.825 106.013 109.9814 108.3076 112.6384 109.125 110.0641 106.6029 101.4307 109.107 108.9846 112.5763 113.3385 110.8903 110.0235 109.8743 110.0048 110.9714 111.794 104.0275 113.1479 110.3649 110.1738 108.9906 109.6372 104.136 121.82 118.8299 119.3386 125.3355 117.215 117.4495 122.0543 120.313 117.6327 114.7083 123.5754 121.7157 112.2581 111.859 110.9454 107.2153 107.0252 107.2564 111.0866 111.9777 110.9605 107.0424 107.8429 107.7292 119.372 121.2994 119.328 120.8482 119.5786 119.573 121.4944 118.1023 120.4033 118.9236 121.1572 119.9192 120.7442 119.7261 119.5294 110.9795 111.6647 112.7744 107.0329 106.9412 107.1346 119.7854 120.0084 120.2055 119.7466 120.123 120.1304 120.6692 119.5689 119.7619 119.9113 119.9395 120.1484</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="97">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="129">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="129">13 13 13 7 7 5 5 5 6 6 6 4 4 4 6 6 6 4 4 4 5 5 5 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 10 10 10 34 34 34 35 35 35 9 9 34 34 35 35 8 8 36 36 37 37 8 8 17 17 8 8 16 16 13 13 18 18 12 12 18 18 12 12 13 13 1 1 11 11 10 10 21 21 10 10 10 20 20 20 10 10 44 44 11 11 45 45 13 13 46 46 16 16 47 47 17 17 51 51 18 18 52 52</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="129">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 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 16 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="129">7 7 7 13 13 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 16 16 16 16 17 17 17 17 12 12 12 12 13 13 13 13 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 24 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="129">4 32 33 11 19 7 26 27 7 26 27 14 28 29 14 28 29 15 30 31 15 30 31 1 32 33 1 32 33 1 32 33 38 39 40 38 39 40 38 39 40 41 42 43 41 42 43 41 42 43 12 36 37 12 36 37 12 36 37 16 17 16 17 16 17 2 11 2 11 2 11 20 21 20 21 22 44 22 44 2 9 2 9 1 19 1 19 23 45 23 45 24 46 24 46 25 47 25 47 48 49 50 48 49 50 25 51 25 51 24 52 24 52 23 53 23 53 22 54 22 54 20 54 20 54 19 53 19 53</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="129">179.4337 60.4499 -60.7653 -179.0279 1.241 139.7642 -98.1007 21.0081 -92.4015 29.7336 148.8424 61.2983 -62.0331 -175.4625 -65.5899 171.0786 57.6493 160.8278 41.651 -75.9998 -71.9363 168.8869 51.236 -176.2372 -59.7666 67.1016 59.2007 175.6713 -57.4605 -56.0508 60.4198 -172.712 -61.8854 58.6953 178.4178 59.977 -179.4423 -59.7198 176.2522 -63.167 56.5555 -48.8491 70.7775 -168.8082 69.8266 -170.5468 -50.1325 -173.518 -53.8914 66.5229 173.3523 50.9271 -63.5239 -64.1822 173.3926 58.9416 49.7649 -72.6603 172.8887 -91.4982 87.2571 146.6865 -34.5582 31.0396 -150.2051 -4.0076 176.0102 119.18 -60.8022 -127.4276 52.5902 178.7228 -1.5692 -0.0263 179.6817 -178.6458 1.4768 0.141 -179.7364 -175.6659 4.3166 4.3121 -175.7054 0.589 -179.6743 -179.3889 0.3478 179.7151 -0.2872 -0.3052 179.6925 179.5538 -0.5307 -0.1591 179.7564 -0.1306 179.6543 -179.8444 -0.0596 -65.534 53.799 174.5021 114.1741 -126.4929 -5.7897 -0.0988 -179.7759 179.7786 0.1015 0.0765 -179.9102 -179.9212 0.0921 -0.0836 179.9437 179.9998 0.0272 0.1742 179.8472 -179.6111 0.062 -0.059 -179.7314 179.6174 -0.0549 0.1251 -179.9023 -179.8883 0.0843</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="129">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">291</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">324</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">54</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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= 21736 NPrTT= 109423 LenC2= 18681 LenP2D= 56573.</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= 308 RedAO= T EigKep= 6.09D-04 NBF= 308</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308</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 12 out of a maximum of 291</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="156">0.00124 0.00260 0.00314 0.00363 0.00380 0.00392 0.00501 0.00556 0.00674 0.00694 0.00875 0.01296 0.01475 0.01533 0.01621 0.01738 0.01967 0.01987 0.02054 0.02074 0.02078 0.02085 0.02087 0.02092 0.02120 0.02123 0.02125 0.02130 0.02131 0.02137 0.02150 0.02484 0.03306 0.03861 0.03934 0.04103 0.04370 0.04889 0.05231 0.05262 0.05356 0.05378 0.05419 0.05464 0.05497 0.05605 0.05628 0.05656 0.06185 0.07118 0.07198 0.08823 0.09063 0.09443 0.09621 0.09869 0.10878 0.12434 0.12652 0.12911 0.13025 0.13211 0.13300 0.15426 0.15709 0.15975 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16003 0.16009 0.16027 0.16030 0.16070 0.16082 0.18743 0.19842 0.21826 0.21900 0.21934 0.21991 0.22002 0.22161 0.22296 0.22569 0.22814 0.23031 0.24139 0.24461 0.24777 0.24996 0.25065 0.25372 0.25874 0.28308 0.28711 0.28826 0.29337 0.29544 0.30976 0.31662 0.31992 0.32127 0.32234 0.32250 0.32308 0.32325 0.32381 0.32437 0.32510 0.32594 0.32754 0.32900 0.33205 0.33474 0.33578 0.33601 0.33777 0.33833 0.33879 0.33946 0.34011 0.34046 0.34125 0.34210 0.34354 0.34405 0.34674 0.34893 0.34994 0.35066 0.35115 0.35138 0.35520 0.35763 0.36406 0.38973 0.41283 0.41491 0.41588 0.44112 0.44630 0.45280 0.45673 0.45917 0.45994 0.46284 0.48823 0.52038 0.59471 0.83283</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-4.23677383D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00123360 0.00000102 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000055 0.00000002 0.00000002</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="281">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 R55 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 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</array>
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                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000040 0.000008 0.005583 0.001234</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">-1.180693e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="55">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 R55</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="55">1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 8 9 9 9 10 10 11 11 11 13 14 14 14 15 15 15 16 16 17 17 18 18 19 19 20 20 21 21 21 22 22 23 23 24 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="55">7 13 12 4 5 6 7 26 27 14 28 29 15 30 31 32 33 9 10 34 35 12 36 37 16 17 12 13 18 19 38 39 40 41 42 43 20 21 22 44 23 45 24 46 25 47 48 49 50 25 51 24 52 53 54</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="55">1.4788 1.3984 1.2707 1.4814 1.4863 1.4869 1.5372 1.1145 1.1048 1.5533 1.1067 1.1054 1.5396 1.1068 1.1186 1.1066 1.1083 1.5476 1.5227 1.1052 1.1042 1.5261 1.1075 1.1073 1.4297 1.4183 1.511 1.4341 1.4235 1.4203 1.1057 1.1053 1.1059 1.1044 1.1047 1.1055 1.4184 1.5209 1.4125 1.0976 1.4054 1.0952 1.4088 1.0932 1.4133 1.0973 1.1068 1.1062 1.1036 1.4127 1.096 1.4147 1.0945 1.0959 1.0961</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="55">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="97">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="97">7 4 4 5 3 3 3 7 7 26 3 3 3 14 14 28 3 3 3 15 15 30 1 1 1 4 4 32 9 9 9 10 10 34 8 8 8 12 12 36 8 8 16 12 12 13 2 2 9 1 1 11 5 5 5 38 38 39 6 6 6 41 41 42 10 10 20 10 10 22 11 11 23 13 13 24 16 16 25 16 16 16 48 48 49 17 17 25 18 18 24 19 19 23 20 20 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="97">1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="97">13 5 6 6 7 26 27 26 27 27 14 28 29 28 29 29 15 30 31 30 31 31 4 32 33 32 33 33 10 34 35 34 35 35 12 36 37 36 37 37 16 17 17 13 18 18 9 11 11 11 19 19 38 39 40 39 40 40 41 42 43 42 43 43 20 21 21 22 44 44 23 45 45 24 46 46 25 47 47 48 49 50 49 50 50 25 51 51 24 52 52 23 53 53 22 54 54</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="97">119.3642 114.0268 112.7471 115.3273 109.7605 113.1332 109.5585 109.0442 108.5541 106.6571 116.1806 107.2485 108.1526 109.2156 109.4279 106.1432 113.338 107.2779 111.8237 108.4886 109.5122 106.0642 106.298 110.322 109.7092 110.313 111.1189 109.0569 110.8999 108.7486 108.9232 110.4127 111.777 105.914 113.3384 111.1752 110.7264 108.642 108.9008 103.5777 121.7359 119.3377 118.8943 126.3062 116.0667 117.627 119.8541 119.0754 121.07 117.8318 121.886 120.282 111.4363 111.7701 110.035 108.0443 107.7616 107.6282 110.3054 112.1234 110.1016 108.1845 108.6081 107.4034 118.9492 121.4376 119.6074 121.6779 118.7169 119.6041 122.2889 116.3747 121.3364 120.3299 120.3341 119.3359 121.5974 118.9007 119.5011 111.5004 112.1593 110.9343 106.6541 107.6367 107.7164 119.4174 120.203 120.3782 119.1444 120.3854 120.4702 120.3274 119.3497 120.3229 119.4623 120.1184 120.4174</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="97">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="128">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="128">13 13 13 7 7 5 5 5 6 6 6 4 4 4 6 6 6 4 4 4 5 5 5 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 10 10 10 34 34 34 35 35 35 9 9 34 34 35 35 8 8 36 36 37 37 8 8 17 17 8 8 16 16 13 13 18 18 12 12 18 18 12 12 13 13 1 1 11 11 10 10 21 21 10 10 10 20 20 20 10 10 44 44 11 11 45 45 13 13 46 46 16 16 47 47 17 17 51 51 18 18 52</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="128">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 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 16 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="128">7 7 7 13 13 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 16 16 16 16 17 17 17 17 12 12 12 12 13 13 13 13 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="128">4 32 33 11 19 7 26 27 7 26 27 14 28 29 14 28 29 15 30 31 15 30 31 1 32 33 1 32 33 1 32 33 38 39 40 38 39 40 38 39 40 41 42 43 41 42 43 41 42 43 12 36 37 12 36 37 12 36 37 16 17 16 17 16 17 2 11 2 11 2 11 20 21 20 21 22 44 22 44 2 9 2 9 1 19 1 19 23 45 23 45 24 46 24 46 25 47 25 47 48 49 50 48 49 50 25 51 25 51 24 52 24 52 23 53 23 53 22 54 22 54 20 54 20 54 19 53 19</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="128">179.6995 60.0974 -60.0693 -179.3762 0.7738 139.4092 -98.5512 20.3022 -86.5811 35.4585 154.312 68.1304 -54.3264 -168.4167 -64.6623 172.8808 58.7905 163.8855 44.1568 -71.738 -62.7301 177.5412 61.6464 175.6466 -64.7454 56.3325 51.2005 170.8085 -68.1136 -64.631 54.9769 176.0549 -58.066 62.9402 -177.5391 63.3513 -175.6425 -56.1218 179.1463 -59.8475 59.6731 -53.625 67.0141 -173.4747 65.4099 -173.951 -54.4398 -179.247 -58.6079 60.9034 178.1245 55.4078 -59.1597 -60.2827 177.0006 62.4331 54.7077 -68.009 177.4235 -87.933 89.9812 151.4555 -30.6303 33.8278 -148.258 -1.6278 178.1164 122.4798 -57.7761 -125.3481 54.3961 177.5939 -3.2843 -0.3292 178.7925 -177.5873 2.7965 0.3865 -179.2297 -178.6786 1.5753 1.4532 -178.2929 0.491 -179.6565 -179.6426 0.2099 179.7368 -0.2159 -0.1434 179.904 179.7119 -0.3529 -0.1345 179.8008 -0.0007 179.6751 -179.1389 0.5369 -62.0923 57.4471 177.9508 117.0237 -123.4368 -2.9331 -0.1039 -179.6714 179.5089 -0.0585 -0.0025 -179.9282 179.9479 0.0221 -0.0166 179.9655 -179.9525 0.0296 0.2854 179.7802 -179.3885 0.1063 -0.2321 -179.7253 179.3346 -0.1587 0.085 -179.8969 -179.9893</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="128">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="1.487447"
                                 y3="0.12279"
                                 z3="-0.358856">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.572984"
                                 y3="-3.397244"
                                 z3="1.664188">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-0.4020"
                                 y3="2.915201"
                                 z3="-1.753003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.136828"
                                 y3="1.66983"
                                 z3="-0.971529">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.666084"
                                 y3="2.822858"
                                 z3="-2.541501">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.340331"
                                 y3="4.133225"
                                 z3="-0.878274">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.373019"
                                 y3="1.3977"
                                 z3="-1.073617">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.043374"
                                 y3="-2.526192"
                                 z3="1.289871">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.141255"
                                 y3="-1.717984"
                                 z3="0.751797">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.31699"
                                 y3="-1.739865"
                                 z3="1.133792">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.689885"
                                 y3="-1.715441"
                                 z3="0.456221">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.474125"
                                 y3="-2.371462"
                                 z3="1.017235">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.708545"
                                 y3="-0.481063"
                                 z3="-0.234042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.95199"
                                 y3="2.625313"
                                 z3="-1.736269">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.138046"
                                 y3="5.382807"
                                 z3="-1.736011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.798623"
                                 y3="-0.89275"
                                 z3="2.155169">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.027549"
                                 y3="-1.83542"
                                 z3="-0.072042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.918165"
                                 y3="-2.380635"
                                 z3="0.629354">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.901839"
                                 y3="0.065873"
                                 z3="-0.738563">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.978541"
                                 y3="-0.162172"
                                 z3="1.944407">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-2.080131"
                                 y3="-0.763072"
                                 z3="3.460033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-4.199606"
                                 y3="-1.102306"
                                 z3="-0.272845">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="5.108877"
                                 y3="-1.850865"
                                 z3="0.135882">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="5.094968"
                                 y3="-0.628584"
                                 z3="-0.5481">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-4.675243"
                                 y3="-0.263457"
                                 z3="0.738003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.447294"
                                 y3="1.725691"
                                 z3="0.093599">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.691201"
                                 y3="0.802265"
                                 z3="-1.395654">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.54008"
                                 y3="1.987272"
                                 z3="-3.266697">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.741763"
                                 y3="3.750985"
                                 z3="-3.152329">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.523406"
                                 y3="4.022749"
                                 z3="-0.185673">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.244982"
                                 y3="4.249548"
                                 z3="-0.242013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="1.708613"
                                 y3="1.259254"
                                 z3="-2.114299">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="1.987744"
                                 y3="2.152415"
                                 z3="-0.56018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-1.109201"
                                 y3="-3.498701"
                                 z3="0.758526">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-0.860711"
                                 y3="-2.809444"
                                 z3="2.348121">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="0.144856"
                                 y3="-0.694522"
                                 z3="1.192963">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="0.021589"
                                 y3="-1.542536"
                                 z3="-0.341227">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-2.947016"
                                 y3="1.686091"
                                 z3="-1.169048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-3.112337"
                                 y3="3.43712"
                                 z3="-1.017977">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-3.826568"
                                 y3="2.59725"
                                 z3="-2.395601">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="0.682055"
                                 y3="5.241544"
                                 z3="-2.452857">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-1.033468"
                                 y3="5.63072"
                                 z3="-2.317149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="0.106099"
                                 y3="6.249906"
                                 z3="-1.113496">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-2.661785"
                                 y3="-2.491166"
                                 z3="-0.861144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="3.916797"
                                 y3="-3.336827"
                                 z3="1.167959">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="3.90512"
                                 y3="1.011649"
                                 z3="-1.270159">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-4.358121"
                                 y3="0.488357"
                                 z3="2.73009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-2.101076"
                                 y3="-1.71197"
                                 z3="4.017454">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-1.023183"
                                 y3="-0.497107"
                                 z3="3.316653">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-2.519995"
                                 y3="0.001003"
                                 z3="4.11294">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-4.741599"
                                 y3="-1.189545"
                                 z3="-1.211639">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="6.04508"
                                 y3="-2.384433"
                                 z3="0.281086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="6.027072"
                                 y3="-0.21426"
                                 z3="-0.93605">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-5.589722"
                                 y3="0.306808"
                                 z3="0.589601">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a27" order="S"/>
                           <bond atomRefs2="a4 a26" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a29" order="S"/>
                           <bond atomRefs2="a5 a28" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a30" order="S"/>
                           <bond atomRefs2="a6 a31" order="S"/>
                           <bond atomRefs2="a7 a32" order="S"/>
                           <bond atomRefs2="a7 a33" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a35" order="S"/>
                           <bond atomRefs2="a8 a34" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a36" order="S"/>
                           <bond atomRefs2="a9 a37" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a14 a38" order="S"/>
                           <bond atomRefs2="a14 a39" order="S"/>
                           <bond atomRefs2="a14 a40" order="S"/>
                           <bond atomRefs2="a15 a41" order="S"/>
                           <bond atomRefs2="a15 a42" order="S"/>
                           <bond atomRefs2="a15 a43" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                           <bond atomRefs2="a17 a44" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a18 a45" order="S"/>
                           <bond atomRefs2="a19 a24" order="S"/>
                           <bond atomRefs2="a19 a46" order="S"/>
                           <bond atomRefs2="a20 a25" order="S"/>
                           <bond atomRefs2="a20 a47" order="S"/>
                           <bond atomRefs2="a21 a48" order="S"/>
                           <bond atomRefs2="a21 a49" order="S"/>
                           <bond atomRefs2="a21 a50" order="S"/>
                           <bond atomRefs2="a22 a25" order="S"/>
                           <bond atomRefs2="a22 a51" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a23 a52" order="S"/>
                           <bond atomRefs2="a24 a53" order="S"/>
                           <bond atomRefs2="a25 a54" order="S"/>
                        </bondArray>
                        <formula concise="C22H29NO2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">310.2408999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C22H29NO2/c1-4-23(5-2)16-17-25-22-13-9-8-12-20(22)21(24)15-14-19-11-7-6-10-18(19)3/h6-13H,4-5,14-17H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,21,5,6,25,22,23,24,20,17,18,19,8,9,4,7,16,10,11,12,13,3,2,1/E:(1,2)(4,5)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.3,19.3,20.3,21.3,22.3,24.1/rA:54OO1NCCCCCCC3C3C3C3CCC3C3C3C3C3CC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s1s4;;s8;s8;;s2s9s11;s1s11;s5;s6;s10;s10;s11;s13;s16;s16;s17;s18;s19s23;s20s22;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s14;s14;s14;s15;s15;s15;s17;s18;s19;s20;s21;s21;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">0.2174412 0.1639576 0.1029958</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="87">-9.95696 -9.92530 -9.92197 -9.91873 -9.91546 -9.91052 -9.90899 -9.90558 -9.90284 -9.90188 -9.89928 -9.89353 -9.89316 -9.89208 -9.89123 -9.88749 -9.88329 -9.88313 -9.88167 -9.87816 -0.99220 -0.96669 -0.83724 -0.78921 -0.78169 -0.72248 -0.71317 -0.69803 -0.69413 -0.68773 -0.67322 -0.66106 -0.64053 -0.61839 -0.59581 -0.58112 -0.57047 -0.55677 -0.53774 -0.53277 -0.51380 -0.50684 -0.49441 -0.47307 -0.44909 -0.44889 -0.43688 -0.43565 -0.42604 -0.42270 -0.41789 -0.40994 -0.39735 -0.39285 -0.38920 -0.38648 -0.37667 -0.37464 -0.37002 -0.36291 -0.36043 -0.35424 -0.35097 -0.34807 -0.33763 -0.33476 -0.33353 -0.33090 -0.32767 -0.32414 -0.31710 -0.31100 -0.30831 -0.30488 -0.30088 -0.29653 -0.28903 -0.28610 -0.28085 -0.27553 -0.27057 -0.23449 -0.21723 -0.20938 -0.20380 -0.19164 -0.16713</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="216">-0.07892 -0.02981 -0.02683 -0.02394 0.00441 0.04541 0.06207 0.07864 0.08084 0.08855 0.09220 0.09799 0.10370 0.10864 0.10902 0.11346 0.11859 0.11994 0.12516 0.12857 0.13355 0.13515 0.13751 0.14133 0.14665 0.15028 0.15252 0.15440 0.15938 0.16038 0.16531 0.16684 0.16981 0.17194 0.18024 0.18339 0.18931 0.19216 0.19406 0.20140 0.20375 0.20471 0.20942 0.21520 0.22139 0.22509 0.22689 0.23443 0.24139 0.24375 0.24484 0.25134 0.25798 0.26157 0.26267 0.26341 0.27121 0.27317 0.27883 0.28485 0.29423 0.29870 0.30100 0.30417 0.30748 0.31170 0.32580 0.32772 0.33109 0.33681 0.34258 0.34631 0.35256 0.35599 0.36409 0.36671 0.36905 0.37404 0.37759 0.37927 0.38044 0.39017 0.39115 0.39228 0.39625 0.40388 0.40745 0.41190 0.41875 0.42458 0.42621 0.43189 0.43421 0.44436 0.44744 0.45305 0.45640 0.46474 0.47233 0.47506 0.48633 0.48994 0.49724 0.49916 0.50377 0.51013 0.51697 0.52875 0.54622 0.54991 0.57296 0.57846 0.58143 0.58792 0.60157 0.61366 0.61413 0.63366 0.64233 0.64355 0.65432 0.66389 0.67427 0.68626 0.72909 0.73753 0.74643 0.77189 0.77606 0.78827 0.79317 0.80537 0.82110 0.83923 0.84293 0.85511 0.87811 0.89160 0.90876 0.91703 0.92166 0.93317 0.93902 0.95018 0.96201 0.96575 0.97282 0.97648 0.99019 0.99681 1.00350 1.00726 1.02736 1.04347 1.05355 1.06175 1.06393 1.07751 1.09463 1.09661 1.10010 1.11496 1.11652 1.11746 1.13545 1.14542 1.15774 1.16327 1.16809 1.18638 1.19243 1.20528 1.21875 1.23073 1.23750 1.25223 1.26941 1.28707 1.31544 1.32161 1.33919 1.35063 1.39187 1.42934 1.46445 1.48955 1.49551 1.52072 1.57250 1.68791 1.82848 22.29181 22.37440 22.48759 22.51113 22.53976 22.55053 22.56087 22.57836 22.59333 22.61215 22.63587 22.64806 22.65496 22.65840 22.67409 22.67873 22.70417 22.71410 22.72156 22.73924 22.79734 22.81874 31.53724 41.56116 41.57680</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="308">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308</array>
                     <array dataType="xsd:string"
                            delimiter="|"
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                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">22  C  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">23  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">24  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">25  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">39  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">40  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">41  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">42  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">43  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">44  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">45  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">46  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">47  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">48  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">49  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">50  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">51  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">52  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">53  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">54  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.0891 4.4032 -1.8305</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.7694</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-140.8680 -157.1622 -150.1505</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.5378 -1.5878 7.2759</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">8.5255 -7.7687 -0.7569 -0.5378 -1.5878 7.2759</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">108.1943 57.0632 -20.0477 2.5185 20.8084 -39.7586 -17.3995 8.4575 -33.7314 -3.5664</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-6858.1136 -5053.2612 -2103.6346 285.2363 272.9737 539.0142 1139.5301 243.0125 1061.2501 -2053.9609 -1584.3688 -1243.0212 347.7726 109.8180 185.4408</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
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                                 id="a1"
                                 x3="1.398054"
                                 y3="0.160685"
                                 z3="-0.4669">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.651642"
                                 y3="-3.484042"
                                 z3="1.696009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-0.290249"
                                 y3="3.162072"
                                 z3="-1.903309">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.148334"
                                 y3="1.843087"
                                 z3="-1.243943">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.473035"
                                 y3="3.267691"
                                 z3="-2.797073">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.099882"
                                 y3="4.298225"
                                 z3="-0.963244">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.330945"
                                 y3="1.425244"
                                 z3="-1.230504">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.031668"
                                 y3="-2.735489"
                                 z3="1.537973">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.056672"
                                 y3="-1.84798"
                                 z3="0.887581">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.409333"
                                 y3="-2.10516"
                                 z3="1.385336">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.659183"
                                 y3="-1.701045"
                                 z3="0.443077">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.467784"
                                 y3="-2.406395"
                                 z3="1.048281">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.633986"
                                 y3="-0.46943"
                                 z3="-0.291109">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.86172"
                                 y3="3.246774"
                                 z3="-2.101434">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.148421"
                                 y3="5.641827"
                                 z3="-1.672715">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.920368"
                                 y3="-1.173735"
                                 z3="2.342074">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.192074"
                                 y3="-2.41371"
                                 z3="0.243488">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.92061"
                                 y3="-2.334717"
                                 z3="0.626096">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.836275"
                                 y3="0.078423"
                                 z3="-0.812247">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.189866"
                                 y3="-0.583244"
                                 z3="2.115062">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-2.142056"
                                 y3="-0.82158"
                                 z3="3.60035">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-4.454803"
                                 y3="-1.81885"
                                 z3="0.026951">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="5.11296"
                                 y3="-1.795607"
                                 z3="0.113536">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="5.064693"
                                 y3="-0.581147"
                                 z3="-0.61049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-4.956883"
                                 y3="-0.893976"
                                 z3="0.969372">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.539122"
                                 y3="1.830995"
                                 z3="-0.200306">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.722706"
                                 y3="1.084914"
                                 z3="-1.805981">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.414623"
                                 y3="2.430878"
                                 z3="-3.518957">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.373642"
                                 y3="4.194163"
                                 z3="-3.391816">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.782562"
                                 y3="4.063168"
                                 z3="-0.33792">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-0.960995"
                                 y3="4.402245"
                                 z3="-0.256834">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="1.695729"
                                 y3="1.270131"
                                 z3="-2.263703">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="1.958495"
                                 y3="2.193772"
                                 z3="-0.736742">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-1.008868"
                                 y3="-3.732291"
                                 z3="1.06119">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-0.772145"
                                 y3="-2.901074"
                                 z3="2.598377">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="0.033615"
                                 y3="-0.820165"
                                 z3="1.299554">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-0.150221"
                                 y3="-1.700743"
                                 z3="-0.190164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-3.002601"
                                 y3="2.324429"
                                 z3="-1.508041">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-2.995183"
                                 y3="4.111814"
                                 z3="-1.426509">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-3.665914"
                                 y3="3.286302"
                                 z3="-2.8596">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="0.988323"
                                 y3="5.550183"
                                 z3="-2.384021">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-0.739866"
                                 y3="5.987976"
                                 z3="-2.230883">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="0.397881"
                                 y3="6.422689"
                                 z3="-0.93106">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-2.802608"
                                 y3="-3.13879"
                                 z3="-0.482627">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="3.916345"
                                 y3="-3.272965"
                                 z3="1.190994">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="3.817608"
                                 y3="1.015569"
                                 z3="-1.374837">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-4.5837"
                                 y3="0.127419"
                                 z3="2.852556">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-1.991373"
                                 y3="-1.708149"
                                 z3="4.245582">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-1.136414"
                                 y3="-0.421941"
                                 z3="3.370783">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-2.67748"
                                 y3="-0.06196"
                                 z3="4.195555">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-5.041815"
                                 y3="-2.078997"
                                 z3="-0.861314">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="6.066051"
                                 y3="-2.309898"
                                 z3="0.271817">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="5.982504"
                                 y3="-0.144382"
                                 z3="-1.020162">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-5.936689"
                                 y3="-0.426014"
                                 z3="0.819951">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a26" order="S"/>
                           <bond atomRefs2="a4 a27" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a28" order="S"/>
                           <bond atomRefs2="a5 a29" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a31" order="S"/>
                           <bond atomRefs2="a6 a30" order="S"/>
                           <bond atomRefs2="a7 a33" order="S"/>
                           <bond atomRefs2="a7 a32" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a34" order="S"/>
                           <bond atomRefs2="a8 a35" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a36" order="S"/>
                           <bond atomRefs2="a9 a37" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a14 a40" order="S"/>
                           <bond atomRefs2="a14 a38" order="S"/>
                           <bond atomRefs2="a14 a39" order="S"/>
                           <bond atomRefs2="a15 a43" order="S"/>
                           <bond atomRefs2="a15 a42" order="S"/>
                           <bond atomRefs2="a15 a41" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                           <bond atomRefs2="a17 a44" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a18 a45" order="S"/>
                           <bond atomRefs2="a19 a24" order="S"/>
                           <bond atomRefs2="a19 a46" order="S"/>
                           <bond atomRefs2="a20 a25" order="S"/>
                           <bond atomRefs2="a20 a47" order="S"/>
                           <bond atomRefs2="a21 a48" order="S"/>
                           <bond atomRefs2="a21 a49" order="S"/>
                           <bond atomRefs2="a21 a50" order="S"/>
                           <bond atomRefs2="a22 a25" order="S"/>
                           <bond atomRefs2="a22 a51" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a23 a52" order="S"/>
                           <bond atomRefs2="a24 a53" order="S"/>
                           <bond atomRefs2="a25 a54" order="S"/>
                        </bondArray>
                        <formula concise="C22H29NO2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">310.2408999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C22H29NO2/c1-4-23(5-2)16-17-25-22-13-9-8-12-20(22)21(24)15-14-19-11-7-6-10-18(19)3/h6-13H,4-5,14-17H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,21,5,6,25,22,23,24,20,17,18,19,8,9,4,7,16,10,11,12,13,3,2,1/E:(1,2)(4,5)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.3,19.3,20.3,21.3,22.3,24.1/rA:54OO1NCCCCCCC3C3C3C3CCC3C3C3C3C3CC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s1s4;;s8;s8;;s2s9s11;s1s11;s5;s6;s10;s10;s11;s13;s16;s16;s17;s18;s19s23;s20s22;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s14;s14;s14;s15;s15;s15;s17;s18;s19;s20;s21;s21;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">0.1771240 0.1636327 0.0935789</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= 296 296 296 296 296 MxSgAt= 54 MxSgA2= 54.</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">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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= 21736 NPrTT= 109423 LenC2= 18327 LenP2D= 54709.</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= 308 RedAO= T EigKep= 6.43D-04 NBF= 308</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308</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= 290 291 293 293 293 MxSgAt= 54 MxSgA2= 54.</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">-1058.98529967222</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1059.16172178334</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.176422111125</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1059.33855501984</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.176833236499</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1056.32139286122</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">3.017162158622</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1059.07911957132</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.757726710101</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1059.45877355047</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.379653979147</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1059.47569957703</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.016926026559</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1059.47859175471</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002892177679</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1059.47906338020</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000471625490</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1059.47906832942</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004949227</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1059.47897805357</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000090275850</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1059.47898981732</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000011763745</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1059.47898644797</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000003369350</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1059.47899093594</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004487974</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1059.47899102294</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000086997</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1059.47899102482</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001884</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1059.47899102495</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000128</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1059.47899102498</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000025</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">-1059.47899102</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">1.055041933186e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.824435706983e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.530306023306e+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=      306946 IEndB=      306946 NGot=   939524096 MDV=   939328963</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939328963 LenY=   939233658</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">3.50543020e-02 1.73235410e+00 -7.20157564e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="54">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="54">8 8 7 6 6 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 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000190444 0.011278726 -0.004368802</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004418959 -0.063952502 0.039898302</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009589955 -0.003248852 0.012851338</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005232675 0.007032032 -0.013017665</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007098373 0.004199869 -0.012511742</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007112390 -0.003648325 -0.006139088</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010988210 -0.010183392 0.006054344</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001470248 -0.012461960 0.008635847</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012970950 0.001511244 0.000128515</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003254841 -0.008351947 -0.000615627</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009400084 -0.005197954 0.001482110</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004114048 0.057011870 -0.035236407</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000329669 -0.003148817 0.001982188</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003805586 -0.001713520 0.003689026</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001224324 0.003740549 -0.000102626</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001090039 0.004411592 0.003487383</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000416394 -0.001737660 -0.004443910</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001946695 -0.010616869 0.005747348</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002548377 0.003712038 -0.001805813</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001862128 0.002942784 0.002344510</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006236166 -0.001009081 0.009250246</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004615849 -0.001017948 -0.009840165</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008172796 -0.005300562 0.001705012</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011295696 0.003456364 -0.003838544</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010064457 0.006018849 -0.001543228</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000928119 0.002014919 0.000881012</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004071974 0.005112136 -0.001198412</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000493990 0.002870943 0.002589096</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000101347 -0.004591545 0.001639185</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002692332 -0.001193995 -0.003262499</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001213142 -0.000666860 0.001909767</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001882470 0.003919498 -0.003013627</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000949334 0.006099545 -0.000595581</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000111115 0.003035431 -0.001048451</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000682245 0.002798416 -0.002953013</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000096735 -0.005510181 -0.002416898</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000411432 -0.000611738 0.005917852</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000739160 -0.004892875 0.002473375</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001345127 0.005208648 0.003542479</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004705573 0.000101408 -0.004965672</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003678885 -0.002734491 -0.001065827</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005171535 0.001883844 -0.002179808</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000225651 0.006061464 0.004244891</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002228489 -0.003906377 -0.003108438</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001868868 0.001438462 -0.000515578</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000582396 0.005064166 -0.002662573</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001273320 0.003139972 0.004504249</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001573888 -0.003433445 0.002729169</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004828835 0.000050009 0.000680388</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003378522 0.003333477 0.000811234</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003259345 -0.000359219 -0.005014728</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004469015 -0.002388644 0.000532079</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002581564 0.001523394 -0.001290324</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004905824 0.002907109 -0.000955897</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.063952502</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.009225422</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1059.49651033073</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1059.49653498302</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000024652290</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1059.49653490152</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000081508</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1059.49653507190</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000170388</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1059.49653509920</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000027294</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1059.49653510433</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005135</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1059.49653510471</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000377</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1059.49653510475</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000036</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1059.49653510</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">8</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.053952282613e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.688167506078e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.462808844805e+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=      306946 IEndB=      306946 NGot=   939524096 MDV=   939328963</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939328963 LenY=   939233658</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="308">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308</array>
                     <array dataType="xsd:string" dictRef="x:label" size="308">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="308">-18.802330 -18.741863 -13.992871 -9.981343 -9.980892 -9.959396 -9.928381 -9.924631 -9.922425 -9.920730 -9.920251 -9.915289 -9.909964 -9.908050 -9.906874 -9.903220 -9.896980 -9.896603 -9.895213 -9.894252 -9.894135 -9.888453 -9.887160 -9.887051 -9.885193 -0.979386 -0.937300 -0.840779 -0.783718 -0.772312 -0.716708 -0.708955 -0.694193 -0.688256 -0.688133 -0.673911 -0.657666 -0.641114 -0.614876 -0.592580 -0.581535 -0.575022 -0.556740 -0.537774 -0.528370 -0.511168 -0.505100 -0.494681 -0.474227 -0.446205 -0.444208 -0.437359 -0.434095 -0.422140 -0.420713 -0.419040 -0.407830 -0.393392 -0.390439 -0.387878 -0.386303 -0.375947 -0.370553 -0.370197 -0.358723 -0.357342 -0.354396 -0.350814 -0.346819 -0.338341 -0.334902 -0.332932 -0.328095 -0.326163 -0.319658 -0.317903 -0.313154 -0.310655 -0.302440 -0.300246 -0.296677 -0.293575 -0.284998 -0.281309 -0.278641 -0.277500 -0.232904 -0.213813 -0.207210 -0.205904 -0.191975 -0.165835 -0.086813 -0.035460 -0.028025 -0.026358 -0.004790 0.037393 0.067379 0.076540 0.079573 0.086914 0.092690 0.099481 0.102167 0.104401 0.107493 0.110892 0.113315 0.121760 0.126415 0.128399 0.131475 0.133782 0.136094 0.138658 0.145042 0.146815 0.148973 0.152843 0.157059 0.157618 0.161851 0.163587 0.165185 0.168132 0.173799 0.178093 0.185247 0.186588 0.188095 0.193331 0.195469 0.200845 0.206364 0.210376 0.214363 0.216863 0.225848 0.229110 0.231842 0.235704 0.241282 0.249707 0.251003 0.254584 0.259153 0.263589 0.264683 0.270918 0.273766 0.279539 0.286490 0.295254 0.297081 0.301394 0.305668 0.306107 0.317791 0.318672 0.323148 0.327361 0.336308 0.339857 0.341917 0.346889 0.353860 0.358791 0.362364 0.366456 0.370044 0.373558 0.375286 0.377419 0.381287 0.382474 0.389059 0.394660 0.401160 0.403599 0.405172 0.411389 0.415897 0.419858 0.421366 0.427254 0.433277 0.437830 0.441062 0.448853 0.450915 0.461191 0.463201 0.468522 0.474990 0.481893 0.494494 0.498721 0.502846 0.511750 0.528417 0.537584 0.553558 0.563413 0.569209 0.574774 0.577607 0.586485 0.603956 0.616977 0.624315 0.627678 0.643019 0.653144 0.665677 0.667763 0.712542 0.729724 0.736440 0.757305 0.767146 0.780474 0.784603 0.798970 0.810636 0.823577 0.834054 0.837487 0.875840 0.886885 0.904546 0.906296 0.915727 0.930345 0.934418 0.944612 0.946844 0.955735 0.961773 0.971223 0.978455 0.996756 1.000372 1.004622 1.018475 1.026314 1.035310 1.052441 1.061952 1.069649 1.079459 1.090480 1.091733 1.095689 1.105485 1.108488 1.125078 1.131730 1.141983 1.154649 1.161491 1.168374 1.181047 1.185027 1.201867 1.212750 1.215299 1.227192 1.249459 1.277850 1.296266 1.315243 1.321378 1.336515 1.361800 1.412578 1.449103 1.470781 1.477634 1.506785 1.546968 1.688796 1.805227 22.286973 22.366580 22.481107 22.505875 22.532666 22.547995 22.553447 22.571479 22.586779 22.603972 22.624270 22.638177 22.639568 22.647759 22.660936 22.669028 22.690952 22.700843 22.705682 22.714086 22.775190 22.799601 31.526164 41.554758 41.562636</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="308">29.115747 29.117109 22.049896 15.955931 15.955920 15.958141 15.957306 15.959217 15.959392 15.955596 15.953330 15.953954 15.954194 15.955476 15.955534 15.955012 15.955785 15.956104 15.954981 15.954706 15.954771 15.957064 15.956167 15.955933 15.957403 2.525953 2.605109 1.721202 1.561314 1.465981 1.539377 1.511019 1.609503 1.451833 1.466641 1.643429 1.600233 1.602722 1.505889 1.507292 1.543662 1.376350 1.535037 1.523140 1.389187 1.396833 1.438614 1.419577 1.597188 1.053572 1.093207 1.139088 1.305825 1.097488 1.284351 1.250909 1.324357 1.222108 1.193802 1.233343 1.289974 1.239929 1.132637 1.095742 1.268095 1.550068 1.348411 1.225575 1.299790 1.158008 1.256972 1.140218 1.411093 1.434829 1.450480 1.344018 1.246202 1.358345 1.205262 1.157358 1.324783 1.298547 1.387551 1.509882 1.779823 1.545469 1.315345 1.211538 1.347441 1.704276 2.149662 1.739018 1.738706 1.588516 1.408620 1.412091 1.717040 2.146810 1.127664 1.101976 1.064548 1.138605 1.111789 1.581966 1.253046 1.577775 1.360171 1.182459 1.277822 1.440111 1.235284 1.155817 1.166673 1.173638 1.164398 1.161702 1.258337 1.166662 1.140899 1.218957 1.121541 1.096209 1.259521 1.216135 1.121235 1.057157 1.554340 1.280405 1.325335 1.449806 1.276746 1.572058 1.747597 1.417733 1.361033 1.318720 1.440385 1.491971 1.152520 1.296341 1.363863 1.544840 1.122038 1.166785 1.345034 1.543103 1.365100 1.428428 1.251590 1.311359 1.423478 1.416214 1.489252 1.395180 1.260948 1.385040 1.413239 1.549357 1.541490 1.842015 1.871198 1.694542 1.527490 1.642253 1.536592 1.820589 1.861610 1.777918 1.671127 1.563134 2.046977 1.728542 1.879303 1.602005 1.768637 1.915903 1.834043 2.149301 2.076618 1.854070 1.974916 1.634412 1.922682 2.044019 1.836906 1.935124 1.774326 2.086702 1.940972 2.132612 1.892227 2.149917 2.308341 2.045411 2.163414 2.098539 2.012244 1.696324 2.043256 1.937320 2.542662 1.967568 2.115079 2.050122 1.859237 2.364664 2.028554 1.996182 2.730925 2.305996 2.542631 2.566475 2.718448 2.049942 2.269354 2.061651 2.621381 2.470572 2.624293 2.246014 2.316711 2.378983 2.441668 2.256346 2.397479 2.574629 2.558729 2.720135 2.894759 2.855562 2.921473 2.961672 2.914674 2.884177 2.920675 3.091966 2.962639 2.929536 2.904557 2.876162 2.961208 2.925181 2.974118 2.956274 2.826098 2.884917 2.855095 2.877170 2.608259 2.605440 2.672292 2.636993 2.708189 2.671962 2.751357 2.606717 2.675797 2.652925 2.712938 2.593558 2.674645 2.738917 2.821248 2.900579 2.697891 2.647056 2.824909 2.737291 2.850686 2.761001 2.922956 2.786038 2.802999 2.951017 2.735864 2.917271 3.084080 2.940059 3.241666 3.483349 3.069856 5.143611 5.379764 57.412079 57.408317 57.405460 57.411223 57.406916 57.411726 57.408200 57.403931 57.405338 57.409542 57.379224 57.384978 57.395281 57.386296 57.403566 57.400526 57.396692 57.396284 57.390410 57.378628 57.382138 57.383912 80.071760 105.844032 105.842169</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.053952282613D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT9163.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-11-19T21:02:02.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="308">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="308">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S|43  H  1S|2S|44  H  1S|2S|45  H  1S|2S|46  H  1S|2S|47  H  1S|2S|48  H  1S|2S|49  H  1S|2S|50  H  1S|2S|51  H  1S|2S|52  H  1S|2S|53  H  1S|2S|54  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="308">1.13228 0.85934 0.94172 0.89896 1.12796 1.08923 1.23962 0.31977 0.26235 0.41515 1.13243 0.85924 0.97159 0.84421 1.34409 1.05585 1.00844 0.43696 0.23683 0.30400 1.15948 0.83081 0.83493 0.76804 1.07597 0.88601 1.02447 0.28155 0.05063 0.18899 1.17433 0.81411 0.73085 0.66793 0.87063 0.84706 0.91351 0.08798 0.09119 0.17881 1.17435 0.81423 0.73316 0.62171 0.80637 0.94590 0.86959 0.06638 0.22525 0.13427 1.17436 0.81422 0.73406 0.61674 0.93667 0.81813 0.86634 0.19700 0.03849 0.12737 1.17447 0.81399 0.75364 0.61779 0.93021 0.73973 0.90425 0.09884 0.09070 0.18097 1.17420 0.81412 0.71457 0.73063 0.86392 0.89752 0.93480 0.08255 0.14662 0.23889 1.17425 0.81393 0.72721 0.65284 0.85823 0.91365 0.91574 0.06529 0.11243 0.22407 1.17437 0.81382 0.75437 0.40357 0.87439 0.82423 0.89911 -0.04979 0.01952 -0.11004 1.17427 0.81377 0.74799 0.47406 0.92052 0.88308 0.83744 -0.03521 -0.05602 0.15717 1.17454 0.81365 0.79076 0.32087 0.94555 0.81989 0.73674 0.04669 0.09813 0.13252 1.17440 0.81375 0.77622 0.30628 0.82359 0.88957 0.84161 0.00801 -0.03382 0.11958 1.17420 0.81437 0.72583 0.67603 0.88599 0.92933 0.91554 0.14922 0.23408 0.18542 1.17422 0.81433 0.72733 0.67223 0.92617 0.88869 0.90746 0.23673 0.16047 0.19618 1.17436 0.81385 0.75537 0.39451 0.87781 0.83412 0.88671 -0.01215 0.04573 -0.06229 1.17436 0.81400 0.75229 0.52907 0.88235 0.84110 0.90860 0.12760 0.23346 0.16951 1.17439 0.81396 0.75628 0.54530 0.91707 0.90998 0.78552 0.02815 0.19764 0.20279 1.17426 0.81406 0.74662 0.51670 0.90779 0.91410 0.84131 0.00954 0.19544 0.25293 1.17437 0.81400 0.75303 0.52867 0.87917 0.83843 0.91055 0.13486 0.22813 0.17663 1.17415 0.81426 0.72327 0.72937 0.92559 0.93029 0.89445 0.23047 0.25773 0.17943 1.17437 0.81412 0.75309 0.51559 0.88219 0.83075 0.91375 0.10213 0.13082 0.14584 1.17434 0.81414 0.75058 0.52556 0.93825 0.88645 0.81224 0.11725 0.06178 0.17441 1.17441 0.81405 0.75734 0.52878 0.93527 0.88532 0.79003 0.10887 0.04646 0.18316 1.17438 0.81413 0.75388 0.51914 0.89032 0.83650 0.89897 0.17723 0.16779 0.01048 0.51260 0.27423 0.51068 0.26222 0.51418 0.26793 0.51492 0.27301 0.51599 0.28080 0.51550 0.28808 0.51453 0.25199 0.51815 0.26645 0.51114 0.25954 0.51005 0.25424 0.50282 0.24929 0.50393 0.24898 0.51395 0.23414 0.51547 0.26825 0.51235 0.26913 0.51026 0.25712 0.51603 0.26639 0.51393 0.27170 0.52065 0.23535 0.50944 0.21200 0.51941 0.22476 0.52113 0.24245 0.51033 0.24809 0.51278 0.25552 0.51481 0.25533 0.52062 0.25121 0.51898 0.24498 0.51805 0.25107 0.52025 0.25273</matrix>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="54">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="54">O O N C C 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 H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="54">-0.286372 -0.193643 -0.100890 -0.376389 -0.391217 -0.323378 -0.304571 -0.597815 -0.457632 0.396457 0.082931 0.120650 0.280814 -0.690004 -0.703814 0.291976 -0.432335 -0.331085 -0.372757 -0.437845 -0.859004 -0.262647 -0.254999 -0.223686 -0.242818 0.213166 0.227092 0.217884 0.212067 0.203216 0.196413 0.233481 0.215396 0.229326 0.235702 0.247896 0.247083 0.251912 0.216274 0.218523 0.232614 0.217579 0.214375 0.243999 0.278567 0.255834 0.236422 0.241580 0.231704 0.229863 0.228170 0.236047 0.230874 0.227013</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
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                  <bond atomRefs2="a9 a36" order="S"/>
                  <bond atomRefs2="a9 a37" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a18" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a14 a40" order="S"/>
                  <bond atomRefs2="a14 a38" order="S"/>
                  <bond atomRefs2="a14 a39" order="S"/>
                  <bond atomRefs2="a15 a43" order="S"/>
                  <bond atomRefs2="a15 a42" order="S"/>
                  <bond atomRefs2="a15 a41" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a17 a22" order="S"/>
                  <bond atomRefs2="a17 a44" order="S"/>
                  <bond atomRefs2="a18 a23" order="S"/>
                  <bond atomRefs2="a18 a45" order="S"/>
                  <bond atomRefs2="a19 a24" order="S"/>
                  <bond atomRefs2="a19 a46" order="S"/>
                  <bond atomRefs2="a20 a25" order="S"/>
                  <bond atomRefs2="a20 a47" order="S"/>
                  <bond atomRefs2="a21 a48" order="S"/>
                  <bond atomRefs2="a21 a49" order="S"/>
                  <bond atomRefs2="a21 a50" order="S"/>
                  <bond atomRefs2="a22 a25" order="S"/>
                  <bond atomRefs2="a22 a51" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a52" order="S"/>
                  <bond atomRefs2="a24 a53" order="S"/>
                  <bond atomRefs2="a25 a54" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">310.2408999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C22H29NO2/c1-4-23(5-2)16-17-25-22-13-9-8-12-20(22)21(24)15-14-19-11-7-6-10-18(19)3/h6-13H,4-5,14-17H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,21,5,6,25,22,23,24,20,17,18,19,8,9,4,7,16,10,11,12,13,3,2,1/E:(1,2)(4,5)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.3,19.3,20.3,21.3,22.3,24.1/rA:54OO1NCCCCCCC3C3C3C3CCC3C3C3C3C3CC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s1s4;;s8;s8;;s2s9s11;s1s11;s5;s6;s10;s10;s11;s13;s16;s16;s17;s18;s19s23;s20s22;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s14;s14;s14;s15;s15;s15;s17;s18;s19;s20;s21;s21;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-KIMIK2070</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000211330</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">19-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">156</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C22H29NO2)]</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="1.39805"
                        y3="0.16069"
                        z3="-0.4669"/>
                  <atom elementType="O"
                        id="a2"
                        x3="1.65164"
                        y3="-3.48404"
                        z3="1.69601"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-0.29025"
                        y3="3.16207"
                        z3="-1.90331"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.14833"
                        y3="1.84309"
                        z3="-1.24394"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.47304"
                        y3="3.26769"
                        z3="-2.79707"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.09988"
                        y3="4.29823"
                        z3="-0.96324"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.33095"
                        y3="1.42524"
                        z3="-1.2305"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.03167"
                        y3="-2.73549"
                        z3="1.53797"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.05667"
                        y3="-1.84798"
                        z3="0.88758"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.40933"
                        y3="-2.10516"
                        z3="1.38534"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.65918"
                        y3="-1.70105"
                        z3="0.44308"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.46778"
                        y3="-2.4064"
                        z3="1.04828"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.63399"
                        y3="-0.46943"
                        z3="-0.29111"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.86172"
                        y3="3.24677"
                        z3="-2.10143"/>
                  <atom elementType="C"
                        id="a15"
                        x3="0.14842"
                        y3="5.64183"
                        z3="-1.67272"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.92037"
                        y3="-1.17373"
                        z3="2.34207"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.19207"
                        y3="-2.41371"
                        z3="0.24349"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.92061"
                        y3="-2.33472"
                        z3="0.6261"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.83628"
                        y3="0.07842"
                        z3="-0.81225"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-4.18987"
                        y3="-0.58324"
                        z3="2.11506"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-2.14206"
                        y3="-0.82158"
                        z3="3.60035"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-4.4548"
                        y3="-1.81885"
                        z3="0.02695"/>
                  <atom elementType="C"
                        id="a23"
                        x3="5.11296"
                        y3="-1.79561"
                        z3="0.11354"/>
                  <atom elementType="C"
                        id="a24"
                        x3="5.06469"
                        y3="-0.58115"
                        z3="-0.61049"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-4.95688"
                        y3="-0.89398"
                        z3="0.96937"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-0.53912"
                        y3="1.8310"
                        z3="-0.20031"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-0.72271"
                        y3="1.08491"
                        z3="-1.80598"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-1.41462"
                        y3="2.43088"
                        z3="-3.51896"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-1.37364"
                        y3="4.19416"
                        z3="-3.39182"/>
                  <atom elementType="H"
                        id="a30"
                        x3="0.78256"
                        y3="4.06317"
                        z3="-0.33792"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-0.9610"
                        y3="4.40224"
                        z3="-0.25683"/>
                  <atom elementType="H"
                        id="a32"
                        x3="1.69573"
                        y3="1.27013"
                        z3="-2.2637"/>
                  <atom elementType="H"
                        id="a33"
                        x3="1.9585"
                        y3="2.19377"
                        z3="-0.73674"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-1.00887"
                        y3="-3.73229"
                        z3="1.06119"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-0.77215"
                        y3="-2.90107"
                        z3="2.59838"/>
                  <atom elementType="H"
                        id="a36"
                        x3="0.03362"
                        y3="-0.82017"
                        z3="1.29955"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-0.15022"
                        y3="-1.70074"
                        z3="-0.19016"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-3.0026"
                        y3="2.32443"
                        z3="-1.50804"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-2.99518"
                        y3="4.11181"
                        z3="-1.42651"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-3.66591"
                        y3="3.2863"
                        z3="-2.8596"/>
                  <atom elementType="H"
                        id="a41"
                        x3="0.98832"
                        y3="5.55018"
                        z3="-2.38402"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-0.73987"
                        y3="5.98798"
                        z3="-2.23088"/>
                  <atom elementType="H"
                        id="a43"
                        x3="0.39788"
                        y3="6.42269"
                        z3="-0.93106"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-2.80261"
                        y3="-3.13879"
                        z3="-0.48263"/>
                  <atom elementType="H"
                        id="a45"
                        x3="3.91635"
                        y3="-3.27297"
                        z3="1.19099"/>
                  <atom elementType="H"
                        id="a46"
                        x3="3.81761"
                        y3="1.01557"
                        z3="-1.37484"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-4.5837"
                        y3="0.12742"
                        z3="2.85256"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-1.99137"
                        y3="-1.70815"
                        z3="4.24558"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-1.13641"
                        y3="-0.42194"
                        z3="3.37078"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-2.67748"
                        y3="-0.06196"
                        z3="4.19555"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-5.04181"
                        y3="-2.0790"
                        z3="-0.86131"/>
                  <atom elementType="H"
                        id="a52"
                        x3="6.06605"
                        y3="-2.3099"
                        z3="0.27182"/>
                  <atom elementType="H"
                        id="a53"
                        x3="5.9825"
                        y3="-0.14438"
                        z3="-1.02016"/>
                  <atom elementType="H"
                        id="a54"
                        x3="-5.93669"
                        y3="-0.42601"
                        z3="0.81995"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a26" order="S"/>
                  <bond atomRefs2="a4 a27" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a28" order="S"/>
                  <bond atomRefs2="a5 a29" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a6 a31" order="S"/>
                  <bond atomRefs2="a6 a30" order="S"/>
                  <bond atomRefs2="a7 a33" order="S"/>
                  <bond atomRefs2="a7 a32" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a34" order="S"/>
                  <bond atomRefs2="a8 a35" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a36" order="S"/>
                  <bond atomRefs2="a9 a37" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a18" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a14 a40" order="S"/>
                  <bond atomRefs2="a14 a38" order="S"/>
                  <bond atomRefs2="a14 a39" order="S"/>
                  <bond atomRefs2="a15 a43" order="S"/>
                  <bond atomRefs2="a15 a42" order="S"/>
                  <bond atomRefs2="a15 a41" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a17 a22" order="S"/>
                  <bond atomRefs2="a17 a44" order="S"/>
                  <bond atomRefs2="a18 a23" order="S"/>
                  <bond atomRefs2="a18 a45" order="S"/>
                  <bond atomRefs2="a19 a24" order="S"/>
                  <bond atomRefs2="a19 a46" order="S"/>
                  <bond atomRefs2="a20 a25" order="S"/>
                  <bond atomRefs2="a20 a47" order="S"/>
                  <bond atomRefs2="a21 a48" order="S"/>
                  <bond atomRefs2="a21 a49" order="S"/>
                  <bond atomRefs2="a21 a50" order="S"/>
                  <bond atomRefs2="a22 a25" order="S"/>
                  <bond atomRefs2="a22 a51" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a52" order="S"/>
                  <bond atomRefs2="a24 a53" order="S"/>
                  <bond atomRefs2="a25 a54" order="S"/>
               </bondArray>
               <formula concise="C22H29NO2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">310.2408999999998</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/C22H29NO2/c1-4-23(5-2)16-17-25-22-13-9-8-12-20(22)21(24)15-14-19-11-7-6-10-18(19)3/h6-13H,4-5,14-17H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,21,5,6,25,22,23,24,20,17,18,19,8,9,4,7,16,10,11,12,13,3,2,1/E:(1,2)(4,5)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.3,19.3,20.3,21.3,22.3,24.1/rA:54OO1NCCCCCCC3C3C3C3CCC3C3C3C3C3CC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s1s4;;s8;s8;;s2s9s11;s1s11;s5;s6;s10;s10;s11;s13;s16;s16;s17;s18;s19s23;s20s22;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s14;s14;s14;s15;s15;s15;s17;s18;s19;s20;s21;s21;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-28740.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=000211330-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000211330</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="54">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="54">16 16 14 12 12 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 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="54">15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="54">0 0 2 0 0 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 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="54">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000142 0.000044 0.073244 0.023601</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">-1.195210e-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">2111.9098160398</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">308</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">716</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">308</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">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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">C22H29NO2</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="1.31664"
                                 y3="0.861927"
                                 z3="-0.174152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.883283"
                                 y3="-3.079608"
                                 z3="0.016756">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-1.349908"
                                 y3="3.470852"
                                 z3="-0.244842">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.739948"
                                 y3="2.121178"
                                 z3="-0.275741">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.524918"
                                 y3="3.624587"
                                 z3="-1.141874">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.532919"
                                 y3="3.987546"
                                 z3="1.137309">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.792235"
                                 y3="2.242553"
                                 z3="-0.248828">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.10289"
                                 y3="-3.241393"
                                 z3="-0.152659">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.796101"
                                 y3="-1.857742"
                                 z3="-0.141039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.411879"
                                 y3="-3.089792"
                                 z3="-0.185326">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.171913"
                                 y3="-0.698265"
                                 z3="-0.083002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.317678"
                                 y3="-1.944493"
                                 z3="-0.062508">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.699151"
                                 y3="0.65436"
                                 z3="-0.141672">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.797531"
                                 y3="2.826148"
                                 z3="-0.747223">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.787004"
                                 y3="5.504999"
                                 z3="1.192511">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.181552"
                                 y3="-2.968497"
                                 z3="1.013401">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.076776"
                                 y3="-3.023033"
                                 z3="-1.436389">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.5798"
                                 y3="-0.904241"
                                 z3="-0.042253">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.620714"
                                 y3="1.734884"
                                 z3="-0.162094">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.583537"
                                 y3="-2.778342"
                                 z3="0.91282">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-1.532065"
                                 y3="-3.058795"
                                 z3="2.385646">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-3.473579"
                                 y3="-2.832374"
                                 z3="-1.524825">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="5.495339"
                                 y3="0.161828"
                                 z3="-0.060791">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="5.007192"
                                 y3="1.488257"
                                 z3="-0.122073">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-4.233058"
                                 y3="-2.706495"
                                 z3="-0.340351">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.068276"
                                 y3="1.47287"
                                 z3="0.569206">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.035274"
                                 y3="1.60304"
                                 z3="-1.205758">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.204787"
                                 y3="3.321242"
                                 z3="-2.156903">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.77093"
                                 y3="4.700381"
                                 z3="-1.205863">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.603685"
                                 y3="3.766699"
                                 z3="1.696541">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.353473"
                                 y3="3.45146"
                                 z3="1.676431">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="1.154236"
                                 y3="2.742001"
                                 z3="-1.167595">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="1.131637"
                                 y3="2.819565"
                                 z3="0.634415">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="0.452844"
                                 y3="-3.806632"
                                 z3="-1.035547">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="0.438059"
                                 y3="-3.817233"
                                 z3="0.727851">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="0.433085"
                                 y3="-1.235454"
                                 z3="0.700171">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="0.516064"
                                 y3="-1.271608"
                                 z3="-1.037724">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-3.591902"
                                 y3="1.741278"
                                 z3="-0.688429">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-4.199333"
                                 y3="3.151877"
                                 z3="0.22955">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-4.590201"
                                 y3="2.978804"
                                 z3="-1.503184">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-0.990777"
                                 y3="6.04684"
                                 z3="0.651938">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-2.75788"
                                 y3="5.780878"
                                 z3="0.743383">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-1.798405"
                                 y3="5.850357"
                                 z3="2.242571">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-1.484842"
                                 y3="-3.12931"
                                 z3="-2.354533">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="4.918129"
                                 y3="-1.944836"
                                 z3="0.003923">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="3.261331"
                                 y3="2.766213"
                                 z3="-0.210089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-4.17422"
                                 y3="-2.690745"
                                 z3="1.833398">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-1.063622"
                                 y3="-4.048292"
                                 z3="2.54841">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-0.734271"
                                 y3="-2.304363"
                                 z3="2.520131">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-2.277094"
                                 y3="-2.905939"
                                 z3="3.185356">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-3.963331"
                                 y3="-2.789839"
                                 z3="-2.504421">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="6.572001"
                                 y3="-0.032451"
                                 z3="-0.029432">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="5.703913"
                                 y3="2.333986"
                                 z3="-0.139178">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-5.318496"
                                 y3="-2.562562"
                                 z3="-0.389787">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a26" order="S"/>
                           <bond atomRefs2="a4 a27" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a28" order="S"/>
                           <bond atomRefs2="a5 a29" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a31" order="S"/>
                           <bond atomRefs2="a6 a30" order="S"/>
                           <bond atomRefs2="a7 a33" order="S"/>
                           <bond atomRefs2="a7 a32" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a34" order="S"/>
                           <bond atomRefs2="a8 a35" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a36" order="S"/>
                           <bond atomRefs2="a9 a37" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a14 a40" order="S"/>
                           <bond atomRefs2="a14 a38" order="S"/>
                           <bond atomRefs2="a14 a39" order="S"/>
                           <bond atomRefs2="a15 a43" order="S"/>
                           <bond atomRefs2="a15 a42" order="S"/>
                           <bond atomRefs2="a15 a41" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                           <bond atomRefs2="a17 a44" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a18 a45" order="S"/>
                           <bond atomRefs2="a19 a24" order="S"/>
                           <bond atomRefs2="a19 a46" order="S"/>
                           <bond atomRefs2="a20 a25" order="S"/>
                           <bond atomRefs2="a20 a47" order="S"/>
                           <bond atomRefs2="a21 a48" order="S"/>
                           <bond atomRefs2="a21 a49" order="S"/>
                           <bond atomRefs2="a21 a50" order="S"/>
                           <bond atomRefs2="a22 a25" order="S"/>
                           <bond atomRefs2="a22 a51" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a23 a52" order="S"/>
                           <bond atomRefs2="a24 a53" order="S"/>
                           <bond atomRefs2="a25 a54" order="S"/>
                        </bondArray>
                        <formula concise="C22H29NO2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">310.2408999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C22H29NO2/c1-4-23(5-2)16-17-25-22-13-9-8-12-20(22)21(24)15-14-19-11-7-6-10-18(19)3/h6-13H,4-5,14-17H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,21,5,6,25,22,23,24,20,17,18,19,8,9,4,7,16,10,11,12,13,3,2,1/E:(1,2)(4,5)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.3,19.3,20.3,21.3,22.3,24.1/rA:54OO1NCCCCCCC3C3C3C3CCC3C3C3C3C3CC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s1s4;;s8;s8;;s2s9s11;s1s11;s5;s6;s10;s10;s11;s13;s16;s16;s17;s18;s19s23;s20s22;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s14;s14;s14;s15;s15;s15;s17;s18;s19;s20;s21;s21;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">0.1771240 0.1636327 0.0935789</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= 21736 NPrTT= 109423 LenC2= 18327 LenP2D= 54709.</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= 308 RedAO= T EigKep= 6.43D-04 NBF= 308</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308</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= 294 294 294 294 294 MxSgAt= 54 MxSgA2= 54.</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">-1059.01799301050</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1059.18283192306</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.164838912562</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1059.30642523742</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.123593314363</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1056.62615938205</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">2.680265855377</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1059.12575446444</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.499595082393</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1059.46954801741</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.343793552975</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1059.48623987336</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.016691855943</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1059.49551894998</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.009279076624</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1059.49638504983</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000866099848</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1059.49639675003</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000011700200</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1059.49640311910</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006369068</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1059.49643864978</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000035530687</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1059.49644817822</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009528441</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1059.49644674703</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001431199</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1059.49644832835</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001581325</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1059.49644838624</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000057893</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1059.49644838745</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001210</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1059.49644838769</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000233</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1059.49644838774</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000051</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">-1059.49644839</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.053952794323e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.688168314526e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.462809255776e+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=      307462 IEndB=      307462 NGot=   402653184 MDV=   402457535</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402457535 LenY=   402362230</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=    54.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     55 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=1111</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= 402652332 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= 710000000 NMat= 165 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= 165 NMatS0= 165 NMatT0= 0 NMatD0= 165 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 165 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">162 vectors produced by pass 0 Test12= 1.99D-14 1.00D-09 XBig12= 5.00D+02 1.33D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 162 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">162 vectors produced by pass 1 Test12= 1.99D-14 1.00D-09 XBig12= 1.85D+02 2.36D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">162 vectors produced by pass 2 Test12= 1.99D-14 1.00D-09 XBig12= 5.32D-01 6.22D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">162 vectors produced by pass 3 Test12= 1.99D-14 1.00D-09 XBig12= 1.48D-04 8.86D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">83 vectors produced by pass 4 Test12= 1.99D-14 1.00D-09 XBig12= 2.35D-08 1.69D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">6 vectors produced by pass 5 Test12= 1.99D-14 1.00D-09 XBig12= 2.86D-12 1.32D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 1.99D-14 1.00D-09 XBig12= 1.30D-15 2.50D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 3.20D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 739 with 165 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 252.33 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">321.649 -3.244 244.400 7.289 1.329 190.947</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">533.185 -22.829 440.937 11.701 -4.161 354.263</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">PT10315.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-11-19T21:45:20.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="92">-18.80234 -18.74186 -13.99281 -9.98135 -9.98090 -9.95940 -9.92837 -9.92462 -9.92241 -9.92073 -9.92026 -9.91529 -9.90996 -9.90805 -9.90687 -9.90321 -9.89697 -9.89659 -9.89521 -9.89425 -9.89413 -9.88845 -9.88715 -9.88705 -9.88519 -0.97939 -0.93730 -0.84076 -0.78372 -0.77230 -0.71671 -0.70895 -0.69420 -0.68825 -0.68813 -0.67391 -0.65766 -0.64111 -0.61488 -0.59258 -0.58153 -0.57501 -0.55674 -0.53778 -0.52837 -0.51116 -0.50510 -0.49468 -0.47423 -0.44620 -0.44420 -0.43735 -0.43410 -0.42213 -0.42071 -0.41904 -0.40783 -0.39339 -0.39044 -0.38788 -0.38630 -0.37594 -0.37055 -0.37019 -0.35872 -0.35734 -0.35440 -0.35081 -0.34682 -0.33833 -0.33490 -0.33293 -0.32810 -0.32616 -0.31966 -0.31790 -0.31315 -0.31065 -0.30244 -0.30024 -0.29667 -0.29357 -0.28500 -0.28131 -0.27864 -0.27750 -0.23291 -0.21381 -0.20721 -0.20591 -0.19198 -0.16579</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="216">-0.08682 -0.03547 -0.02803 -0.02635 -0.00479 0.03741 0.06738 0.07655 0.07957 0.08692 0.09271 0.09949 0.10217 0.10440 0.10750 0.11089 0.11331 0.12177 0.12643 0.12840 0.13149 0.13379 0.13609 0.13866 0.14505 0.14682 0.14899 0.15284 0.15706 0.15763 0.16185 0.16359 0.16518 0.16812 0.17380 0.17808 0.18524 0.18659 0.18809 0.19333 0.19547 0.20085 0.20636 0.21037 0.21437 0.21686 0.22586 0.22911 0.23185 0.23570 0.24127 0.24972 0.25101 0.25458 0.25916 0.26361 0.26469 0.27090 0.27376 0.27954 0.28648 0.29527 0.29708 0.30140 0.30567 0.30610 0.31779 0.31867 0.32314 0.32738 0.33632 0.33989 0.34193 0.34689 0.35386 0.35879 0.36237 0.36645 0.37005 0.37356 0.37529 0.37743 0.38130 0.38249 0.38907 0.39468 0.40116 0.40362 0.40519 0.41142 0.41591 0.41984 0.42140 0.42728 0.43327 0.43783 0.44108 0.44888 0.45092 0.46121 0.46321 0.46854 0.47500 0.48190 0.49448 0.49872 0.50286 0.51175 0.52842 0.53757 0.55356 0.56341 0.56920 0.57479 0.57761 0.58649 0.60395 0.61698 0.62431 0.62770 0.64302 0.65318 0.66571 0.66778 0.71255 0.72972 0.73644 0.75736 0.76718 0.78051 0.78461 0.79896 0.81064 0.82359 0.83404 0.83749 0.87584 0.88689 0.90455 0.90630 0.91573 0.93035 0.93442 0.94462 0.94685 0.95573 0.96178 0.97122 0.97846 0.99675 1.00036 1.00462 1.01849 1.02632 1.03532 1.05245 1.06196 1.06966 1.07946 1.09049 1.09171 1.09569 1.10547 1.10849 1.12507 1.13173 1.14198 1.15465 1.16149 1.16837 1.18103 1.18502 1.20186 1.21275 1.21529 1.22720 1.24942 1.27785 1.29628 1.31525 1.32138 1.33652 1.36181 1.41256 1.44909 1.47080 1.47763 1.50683 1.54697 1.68879 1.80521 22.28697 22.36659 22.48111 22.50587 22.53267 22.54800 22.55345 22.57148 22.58679 22.60397 22.62427 22.63818 22.63956 22.64776 22.66094 22.66903 22.69096 22.70085 22.70568 22.71408 22.77519 22.79961 31.52622 41.55476 41.56263</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="54">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="54">O O N C C 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 H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="54">-0.284093 -0.236133 -0.093793 -0.392273 -0.387568 -0.312907 -0.288557 -0.566309 -0.487180 0.378662 0.112307 0.130928 0.254794 -0.684373 -0.696339 0.278790 -0.419126 -0.319495 -0.355557 -0.415055 -0.840424 -0.251180 -0.252847 -0.229378 -0.243300 0.208417 0.226364 0.216804 0.221018 0.202331 0.191644 0.226888 0.211500 0.231102 0.231778 0.248597 0.254614 0.233985 0.218599 0.217466 0.226976 0.217168 0.213862 0.235478 0.284108 0.252318 0.226661 0.238394 0.228849 0.225689 0.223338 0.233753 0.229322 0.223385</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 C C 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">-0.284093 -0.236133 -0.093793 0.042508 0.050255 0.081068 0.149832 -0.103429 0.016031 0.378662 0.112307 0.130928 0.254794 -0.014323 -0.038334 0.278790 -0.183648 -0.035387 -0.103239 -0.188394 -0.147493 -0.027842 -0.019095 -0.000056 -0.019915</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">-6.21381783e-01 1.99785391e+00 1.42127898e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.21649084e+02 -3.24373119e+00 2.44399908e+02 7.28899111e+00 1.32932399e+00 1.90947247e+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">-7.8660 -0.0010 -0.0007 -0.0007 1.3763 6.1453 11.4411 16.6057 19.1909</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="156">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="156">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="156">10.9537 16.5089 18.6518 27.9440 34.4948 41.8555 44.5406 61.1144 87.8504 96.1532 110.3764 123.4336 133.3883 151.2553 156.2617 164.1581 173.4349 195.6614 229.2679 233.0269 247.8086 271.8470 281.7895 293.8298 307.8208 310.6178 359.3692 386.5249 398.5882 409.1149 421.8366 453.4207 483.4527 492.5265 508.8553 519.3829 539.0700 558.2794 570.5117 581.8231 597.6946 639.7776 718.3010 727.8206 731.2479 741.2368 756.2661 764.8541 776.6913 778.0996 794.6461 801.3755 811.5985 821.2482 851.1938 868.4291 874.3120 899.0872 942.5852 958.9185 967.0261 976.3834 978.7205 983.2962 984.2181 986.0423 1002.9947 1038.0116 1039.3547 1048.3169 1049.8611 1063.7227 1066.4098 1068.8654 1086.2746 1089.1231 1102.4551 1108.0978 1117.3159 1147.0049 1157.8941 1172.2138 1173.1165 1189.3932 1191.6358 1205.1074 1217.0197 1231.3448 1238.0467 1260.9491 1267.8597 1276.9361 1285.0170 1290.1578 1295.9475 1320.0134 1334.0737 1342.2348 1347.5459 1370.6835 1374.2177 1375.5052 1382.8942 1388.6658 1390.5570 1398.0749 1407.6708 1430.5541 1431.9218 1458.0662 1463.1709 1468.1318 1469.0882 1470.2888 1472.2409 1477.4275 1480.4341 1481.0066 1483.1269 1488.1486 1490.6643 1498.7869 1557.7707 1579.5137 1587.0702 1610.1032 1613.9285 2870.8867 2914.4376 2973.2509 2974.1641 2978.8479 2985.7392 2990.6422 2994.5430 3012.5031 3013.5166 3030.5371 3034.7925 3043.4338 3047.8722 3059.0268 3070.7573 3074.2702 3079.0028 3080.6483 3082.0859 3089.9379 3109.3568 3114.8851 3133.1626 3133.2203 3148.1752 3155.7280 3163.9574 3174.5465</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="156">4.0165 4.7303 3.7152 3.9362 4.5537 4.6596 3.4890 2.7108 3.5927 3.0540 2.8063 1.2333 2.8601 2.2491 2.9125 3.3342 1.5390 4.1179 2.1004 1.4544 4.9264 2.0433 3.4287 1.7970 3.3258 2.8217 4.5469 3.6244 2.5431 2.7681 3.1652 2.8546 3.0251 3.2549 4.3847 3.0994 3.8606 3.9458 2.3700 5.9386 6.0631 6.2585 3.8916 2.8376 3.0268 2.7888 1.4846 1.4209 1.2816 1.8347 2.0365 1.2313 1.9349 1.8874 3.0480 1.4314 1.4667 1.9469 1.4422 7.9919 1.3668 2.5034 4.6207 1.3813 1.5980 1.8305 1.3907 2.3651 1.6870 2.2012 2.1415 2.8633 2.0200 1.7507 2.1403 2.9314 1.6965 2.0272 1.6747 1.2259 1.3891 1.0600 1.1288 2.4002 2.0750 2.0896 2.5363 2.1546 1.6808 1.2484 1.5438 1.1265 1.6475 1.1891 1.4462 1.3230 1.3400 1.2331 1.7715 1.4704 2.3718 6.0171 1.4105 1.3164 1.5339 1.2495 1.1648 2.2694 2.0390 1.1231 1.3942 1.1436 1.0515 1.0591 1.1929 1.1246 1.5192 1.1841 1.0826 1.5298 1.0774 1.0753 7.2858 7.0736 6.4850 6.4789 6.2848 1.0712 1.0692 1.0374 1.0562 1.0354 1.0365 1.0623 1.0611 1.0612 1.0871 1.0953 1.0966 1.1015 1.0969 1.1030 1.1015 1.0990 1.0998 1.0985 1.1002 1.1005 1.0860 1.0889 1.0861 1.0931 1.0899 1.1007 1.0948 1.0980</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="156">0.0003 0.0008 0.0008 0.0018 0.0032 0.0048 0.0041 0.0060 0.0163 0.0166 0.0201 0.0111 0.0300 0.0303 0.0419 0.0529 0.0273 0.0929 0.0650 0.0465 0.1782 0.0890 0.1604 0.0914 0.1857 0.1604 0.3460 0.3190 0.2380 0.2730 0.3318 0.3458 0.4166 0.4652 0.6689 0.4926 0.6610 0.7246 0.4545 1.1844 1.2762 1.5093 1.1830 0.8856 0.9536 0.9028 0.5003 0.4897 0.4555 0.6545 0.7577 0.4659 0.7509 0.7500 1.3011 0.6360 0.6606 0.9272 0.7550 4.3298 0.7530 1.4061 2.6078 0.7869 0.9120 1.0486 0.8243 1.5014 1.0737 1.4253 1.3907 1.9088 1.3535 1.1785 1.4880 2.0487 1.2149 1.4666 1.2318 0.9503 1.0973 0.8581 0.9152 2.0006 1.7360 1.7880 2.2133 1.9248 1.5179 1.1695 1.4621 1.0823 1.6028 1.1661 1.4310 1.3582 1.4051 1.3089 1.8953 1.6276 2.6390 6.7075 1.5893 1.4957 1.7475 1.4389 1.3599 2.7364 2.4632 1.4067 1.7586 1.4523 1.3371 1.3490 1.5234 1.4463 1.9618 1.5302 1.4031 1.9961 1.4105 1.4232 10.4168 10.3977 9.6239 9.8959 9.6452 5.2019 5.3508 5.4035 5.5048 5.4130 5.4442 5.5977 5.6061 5.6739 5.8164 5.9270 5.9503 6.0111 6.0035 6.0810 6.1198 6.1195 6.1428 6.1424 6.1574 6.1908 6.1862 6.2245 6.2821 6.3223 6.3642 6.4582 6.4570 6.5192</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="156">0.1090 0.4462 0.2405 0.8071 0.4177 2.3638 0.3348 0.4156 0.6196 0.2703 0.2486 0.6717 0.7608 2.8633 1.2251 0.3666 2.4481 2.1425 0.1831 0.0939 0.0843 0.7770 3.3263 3.1384 8.9182 6.5600 2.8588 1.6912 0.5720 5.2707 0.8704 15.7324 2.1684 10.8353 3.9963 5.5595 4.4752 2.0783 0.4797 8.3969 9.1951 10.1874 2.6178 3.3753 8.7747 7.3167 68.9850 91.7196 4.5146 4.7495 1.5563 6.5656 1.5824 5.6441 0.2775 0.0331 0.0766 2.9304 0.7254 103.7923 2.5534 6.4490 62.4045 2.4375 2.6202 1.4373 0.2435 20.7733 5.9446 10.3419 1.4036 17.7102 9.3634 21.7838 35.7442 18.0075 4.1358 31.8041 7.8380 4.0214 13.1818 0.8688 37.3922 28.5609 78.7145 22.2700 132.9488 0.1363 15.6213 0.9721 11.2800 1.7861 138.0963 15.1420 24.5966 6.7634 2.6743 7.3645 41.2026 7.6519 5.9227 0.0494 21.0895 5.9272 34.3711 16.0717 25.9706 91.1762 6.1992 22.3260 62.9724 20.6067 15.9584 18.2931 11.4931 16.7580 13.3505 19.9098 4.7222 17.3460 14.1152 2.0631 78.2310 74.3194 2.0930 108.7556 3.4654 74.9609 63.6224 28.6745 40.9921 24.4454 25.8532 9.9000 44.7781 18.3929 22.3171 2.1443 3.2998 11.2287 21.4595 38.3824 23.6409 41.2271 75.6496 19.2672 39.5369 41.9227 15.0151 4.1666 4.9673 35.1744 4.0047 33.8289 23.4585 20.5522</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="54">8 8 7 6 6 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 1 1</array>
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</module>
