<?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-KIMIK2033</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000246903</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">29-Jan-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-4.25277"
                        y3="-0.58798"
                        z3="-0.22254"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-3.08268"
                        y3="0.13202"
                        z3="-2.01418"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-2.75413"
                        y3="1.07216"
                        z3="1.75063"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.53126"
                        y3="0.14127"
                        z3="0.48838"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.71742"
                        y3="0.36725"
                        z3="-0.38468"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.19513"
                        y3="0.26406"
                        z3="1.98943"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.89665"
                        y3="-0.51905"
                        z3="0.04354"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.25213"
                        y3="-0.32145"
                        z3="1.54308"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.0039"
                        y3="-0.5911"
                        z3="2.40716"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.60772"
                        y3="1.17267"
                        z3="0.11952"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.24348"
                        y3="-1.17656"
                        z3="0.16185"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.78964"
                        y3="0.52522"
                        z3="-0.34543"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.56543"
                        y3="-0.92666"
                        z3="-0.31926"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.07627"
                        y3="-0.2550"
                        z3="-0.87135"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.5461"
                        y3="2.5538"
                        z3="0.19055"/>
                  <atom elementType="C"
                        id="a16"
                        x3="0.78459"
                        y3="-2.47753"
                        z3="0.27337"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.89896"
                        y3="1.2634"
                        z3="-0.73246"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.40546"
                        y3="-1.97093"
                        z3="-0.67615"/>
                  <atom elementType="C"
                        id="a19"
                        x3="2.67296"
                        y3="3.30017"
                        z3="-0.20327"/>
                  <atom elementType="C"
                        id="a20"
                        x3="1.63835"
                        y3="-3.53698"
                        z3="-0.08941"/>
                  <atom elementType="C"
                        id="a21"
                        x3="3.82947"
                        y3="2.66607"
                        z3="-0.65618"/>
                  <atom elementType="C"
                        id="a22"
                        x3="2.9278"
                        y3="-3.28863"
                        z3="-0.55563"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-5.50975"
                        y3="-0.4080"
                        z3="-0.94607"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-5.91108"
                        y3="1.05244"
                        z3="-0.92106"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-0.47723"
                        y3="0.19297"
                        z3="-1.45297"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.0230"
                        y3="1.43438"
                        z3="-0.30772"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-0.02472"
                        y3="1.32898"
                        z3="2.21547"/>
                  <atom elementType="H"
                        id="a28"
                        x3="1.08225"
                        y3="-0.00638"
                        z3="2.59334"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-1.61482"
                        y3="-1.59859"
                        z3="-0.1030"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-3.04001"
                        y3="-1.08016"
                        z3="1.80585"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-0.74118"
                        y3="-1.66621"
                        z3="2.34243"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-1.23347"
                        y3="-0.40587"
                        z3="3.47412"/>
                  <atom elementType="H"
                        id="a33"
                        x3="0.64774"
                        y3="3.05974"
                        z3="0.53946"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-0.22183"
                        y3="-2.6875"
                        z3="0.63265"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-2.78419"
                        y3="1.30512"
                        z3="2.73723"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-3.70063"
                        y3="1.15922"
                        z3="1.38408"/>
                  <atom elementType="H"
                        id="a37"
                        x3="4.80181"
                        y3="0.77435"
                        z3="-1.08827"/>
                  <atom elementType="H"
                        id="a38"
                        x3="4.41089"
                        y3="-1.78061"
                        z3="-1.04285"/>
                  <atom elementType="H"
                        id="a39"
                        x3="2.63475"
                        y3="4.3871"
                        z3="-0.15295"/>
                  <atom elementType="H"
                        id="a40"
                        x3="1.28056"
                        y3="-4.56151"
                        z3="-0.00351"/>
                  <atom elementType="H"
                        id="a41"
                        x3="4.69105"
                        y3="3.25957"
                        z3="-0.95711"/>
                  <atom elementType="H"
                        id="a42"
                        x3="3.57558"
                        y3="-4.11849"
                        z3="-0.8324"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-5.38252"
                        y3="-0.79345"
                        z3="-1.97397"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-6.18543"
                        y3="-1.05827"
                        z3="-0.36216"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-6.89341"
                        y3="1.20596"
                        z3="-1.38337"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-5.95565"
                        y3="1.44755"
                        z3="0.10032"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-5.18794"
                        y3="1.66924"
                        z3="-1.4778"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a23" order="S"/>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a36" order="S"/>
                  <bond atomRefs2="a3 a35" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a26" order="S"/>
                  <bond atomRefs2="a5 a25" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a6 a28" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a7 a29" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a30" order="S"/>
                  <bond atomRefs2="a9 a31" order="S"/>
                  <bond atomRefs2="a9 a32" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a33" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a37" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a38" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a39" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a40" order="S"/>
                  <bond atomRefs2="a21 a41" order="S"/>
                  <bond atomRefs2="a22 a42" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a43" order="S"/>
                  <bond atomRefs2="a23 a44" order="S"/>
                  <bond atomRefs2="a24 a47" order="S"/>
                  <bond atomRefs2="a24 a45" order="S"/>
                  <bond atomRefs2="a24 a46" order="S"/>
               </bondArray>
               <formula concise="C21H23NO2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">298.2301999999998</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/C21H23NO2/c1-2-24-20(23)16-13-21(12-11-19(16)22)17-9-5-3-7-14(17)15-8-4-6-10-18(15)21/h3-10,16,19H,2,11-13,22H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,23,21,22,19,20,17,18,15,16,9,6,5,12,13,7,10,11,8,14,4,3,2,1/E:(3,4)(5,6)(7,8)(9,10)(14,15)(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.3,15.3,17.3,18.3,20.3,23.1/rA:47OO1NCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s3s7;s6s8;s4;s4;s10;s11s12;s1s2s7;s10;s11;s12;s13;s15;s16;s17s19;s18s20;s1;s23;s5;s5;s6;s6;s7;s8;s9;s9;s15;s16;s3;s3;s17;s18;s19;s20;s21;s22;s23;s23;s24;s24;s24;/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-31877.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=000246903.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">000246903</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="47">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="47">16 16 14 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="47">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 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="47">0 0 2 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="47">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="50">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="50">1 1 2 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 15 15 16 16 17 17 18 18 19 19 20 20 21 22 23 23 23 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="50">14 23 14 8 35 36 5 6 10 11 7 25 26 9 27 28 8 14 29 9 30 31 32 12 15 13 16 13 17 18 19 33 20 34 21 37 22 38 21 39 22 40 41 42 24 43 44 45 46 47</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="50">1.3842 1.4615 1.2066 1.4957 1.0142 1.0187 1.5403 1.5431 1.5358 1.5332 1.5361 1.1087 1.1127 1.5308 1.1106 1.1067 1.5537 1.516 1.1253 1.5419 1.1249 1.1086 1.107 1.4256 1.3843 1.4288 1.384 1.4693 1.3875 1.3869 1.4078 1.0885 1.4082 1.0891 1.4065 1.0867 1.4068 1.087 1.3945 1.0888 1.3935 1.0886 1.0886 1.0885 1.5148 1.1051 1.1047 1.0965 1.096 1.1015</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="50">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="91">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="91">14 8 8 35 5 5 5 6 6 10 4 4 4 7 7 25 4 4 4 9 9 27 5 5 5 8 8 14 3 3 3 7 7 9 6 6 6 8 8 31 4 4 12 4 4 13 10 10 13 11 11 12 1 1 2 10 10 19 11 11 20 12 12 21 13 13 22 15 15 21 16 16 22 17 17 19 18 18 20 1 1 1 24 24 43 23 23 23 45 45 46</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="91">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 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="91">23 35 36 36 6 10 11 10 11 11 7 25 26 25 26 26 9 27 28 27 28 28 8 14 29 14 29 29 7 9 30 9 30 30 8 31 32 31 32 32 12 15 15 13 16 16 13 17 17 12 18 18 2 7 7 19 33 33 20 34 34 21 37 37 22 38 38 21 39 39 22 40 40 19 41 41 20 42 42 24 43 44 43 44 44 45 46 47 46 47 47</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="91">117.9923 111.0365 109.9696 107.6292 111.2909 109.4846 112.4569 109.4431 112.1332 101.5659 112.3143 110.3313 108.9136 110.1344 108.8598 106.0748 113.0543 108.5055 109.6793 108.9688 110.0246 106.3742 111.7969 109.1853 108.9628 112.4745 107.7571 106.4624 109.2205 110.9087 111.1572 109.4759 107.4526 108.5499 112.5477 109.8882 109.3886 109.1907 110.0592 105.5274 110.7595 128.7928 120.4477 110.5602 129.5522 119.8876 108.4483 120.8101 130.7414 108.6629 121.0207 130.316 121.1044 109.6694 129.1679 118.6167 121.1269 120.2561 119.0407 120.945 120.014 118.4201 121.0739 120.506 118.527 121.0113 120.4617 120.9036 119.2253 119.871 120.8729 119.2413 119.8859 120.8017 119.315 119.8832 120.6509 119.3572 119.9919 109.7812 108.5719 101.0634 112.4656 113.3748 110.8999 111.4314 111.9452 110.9525 107.819 107.2553 107.2076</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="91">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="144">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="144">23 23 14 14 14 35 35 35 36 36 36 6 6 6 10 10 10 11 11 11 5 5 5 10 10 10 11 11 11 5 5 6 6 11 11 5 5 6 6 10 10 4 4 4 25 25 25 26 26 26 4 4 4 27 27 27 28 28 28 5 5 5 14 14 14 29 29 29 5 5 8 8 29 29 3 3 3 7 7 7 30 30 30 4 4 15 15 4 4 12 12 4 4 16 16 4 4 13 13 10 10 17 17 10 10 13 13 11 11 12 12 10 10 33 33 11 11 34 34 12 12 37 37 13 13 38 38 15 15 39 39 16 16 40 40 1 1 1 43 43 43 44 44 44</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="144">1 1 1 1 1 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 23 23 23 23 23 23 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="144">14 14 23 23 23 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 14 14 14 14 14 14 9 9 9 9 9 9 9 9 9 12 12 12 12 15 15 15 15 13 13 13 13 16 16 16 16 13 13 13 13 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 22 24 24 24 24 24 24 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="144">2 7 24 43 44 7 9 30 7 9 30 7 25 26 7 25 26 7 25 26 9 27 28 9 27 28 9 27 28 12 15 12 15 12 15 13 16 13 16 13 16 8 14 29 8 14 29 8 14 29 8 31 32 8 31 32 8 31 32 3 9 30 3 9 30 3 9 30 1 2 1 2 1 2 6 31 32 6 31 32 6 31 32 13 17 13 17 19 33 19 33 12 18 12 18 20 34 20 34 11 18 11 18 21 37 21 37 22 38 22 38 21 39 21 39 22 40 22 40 19 41 19 41 20 42 20 42 17 41 17 41 18 42 18 42 45 46 47 45 46 47 45 46 47</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="144">-2.3116 -179.7776 -79.0494 44.2656 160.9551 -166.427 -45.6849 75.1806 74.5611 -164.6968 -43.8313 -52.0279 -175.3183 68.6352 -173.1482 63.5614 -52.4851 74.7428 -48.5476 -164.5941 50.9153 -70.0806 174.107 172.06 51.064 -64.7484 -76.0324 162.9716 47.1592 -119.6174 60.4526 118.1505 -61.7795 -0.5394 179.5306 117.4872 -62.5527 -116.1947 63.7655 0.5513 -179.4885 55.7123 -179.1836 -63.2821 179.113 -55.7829 60.1186 -64.9818 60.1223 176.0238 -53.5372 68.38 -176.2089 67.1958 -170.887 -55.4759 -176.5375 -54.6203 60.7907 65.5061 -56.107 -173.811 -57.7552 -179.3682 62.9278 -174.788 63.599 -54.105 -155.8272 26.9715 -31.118 151.6807 86.6831 -90.5182 -65.5867 172.1016 56.7074 55.0042 -67.3074 177.2983 172.0191 49.7075 -65.6868 0.3462 -179.8187 -179.7171 0.118 179.8322 -0.3619 -0.0918 179.714 -0.3813 179.7926 179.6542 -0.172 -179.7946 0.3931 0.1624 -179.6499 0.0216 179.8262 -179.7915 0.0131 -0.0482 -179.951 179.7454 -0.1575 0.0486 179.9545 -179.7354 0.1705 0.0002 179.9011 -179.8074 0.0935 -0.0357 -179.9661 179.7784 -0.152 -0.0439 -179.9403 179.8596 -0.0368 0.0799 179.9718 -179.8266 0.0653 0.0692 179.965 -179.8312 0.0647 -0.0881 -179.9794 179.8418 -0.0494 -175.2057 -54.37 65.353 63.798 -175.3664 -55.6433 -63.02 57.8157 177.5387</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="144">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">282</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">282</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">47</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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= 18145 NPrTT= 92379 LenC2= 15955 LenP2D= 50377.</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= 286 RedAO= T EigKep= 1.86D-04 NBF= 286</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286</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 16 out of a maximum of 282</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="135">0.00091 0.00374 0.00496 0.00535 0.00574 0.00708 0.00751 0.00840 0.01243 0.01392 0.01575 0.01697 0.01792 0.01843 0.02045 0.02047 0.02083 0.02086 0.02087 0.02093 0.02119 0.02138 0.02145 0.02169 0.02170 0.02186 0.02223 0.02385 0.02751 0.03730 0.03835 0.04010 0.04276 0.04649 0.04841 0.05034 0.05071 0.05143 0.05406 0.05525 0.05576 0.05632 0.05832 0.06155 0.06300 0.06401 0.07352 0.08027 0.08383 0.08421 0.08429 0.09289 0.11451 0.11745 0.12144 0.13036 0.13844 0.15176 0.15644 0.15684 0.15910 0.16000 0.16000 0.16000 0.16001 0.16001 0.16005 0.16026 0.16083 0.16116 0.16211 0.17316 0.18916 0.20376 0.21998 0.22003 0.22373 0.22631 0.22741 0.24165 0.24555 0.24813 0.25487 0.25566 0.26639 0.26771 0.27623 0.27866 0.28106 0.29054 0.29361 0.29843 0.30592 0.30914 0.31112 0.31623 0.32027 0.32426 0.32609 0.32722 0.32923 0.32961 0.33030 0.33122 0.33327 0.33407 0.33690 0.34158 0.34257 0.34683 0.34959 0.34973 0.34980 0.34997 0.35054 0.35155 0.35189 0.35839 0.36652 0.38193 0.39350 0.41628 0.41748 0.42916 0.43652 0.44515 0.45118 0.45620 0.46237 0.46801 0.47004 0.47950 0.50526 0.52192 0.92467</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-9.97991016D-09.</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">0.00308712 0.00000882 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000466 0.00000009 0.00000009</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="285">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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144</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">0.000021 0.000003 0.018205 0.003089</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 NO YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.056435e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed on the basis of negligible forces.</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="50">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="50">1 1 2 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 15 15 16 16 17 17 18 18 19 19 20 20 21 22 23 23 23 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="50">14 23 14 8 35 36 5 6 10 11 7 25 26 9 27 28 8 14 29 9 30 31 32 12 15 13 16 13 17 18 19 33 20 34 21 37 22 38 21 39 22 40 41 42 24 43 44 45 46 47</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="50">1.4057 1.4984 1.2521 1.4822 1.026 1.0261 1.5652 1.5669 1.5376 1.5455 1.5517 1.1037 1.1052 1.5439 1.1056 1.1061 1.5553 1.5293 1.1109 1.5491 1.1147 1.1061 1.1093 1.4233 1.406 1.4316 1.4101 1.4734 1.4124 1.4113 1.4174 1.0964 1.4184 1.0942 1.4142 1.096 1.4136 1.096 1.4177 1.0959 1.4151 1.0959 1.0959 1.0958 1.531 1.1039 1.102 1.106 1.1042 1.1025</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="50">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="91">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="91">14 8 8 35 5 5 5 6 6 10 4 4 4 7 7 25 4 4 4 9 9 27 5 5 5 8 8 14 3 3 3 7 7 9 6 6 6 8 8 31 4 4 12 4 4 13 10 10 13 11 11 12 1 1 2 10 10 19 11 11 20 12 12 21 13 13 22 15 15 21 16 16 22 17 17 19 18 18 20 1 1 1 24 24 43 23 23 23 45 45 46</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="91">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 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="91">23 35 36 36 6 10 11 10 11 11 7 25 26 25 26 26 9 27 28 27 28 28 8 14 29 14 29 29 7 9 30 9 30 30 8 31 32 31 32 32 12 15 15 13 16 16 13 17 17 12 18 18 2 7 7 19 33 33 20 34 34 21 37 37 22 38 38 21 39 39 22 40 40 19 41 41 20 42 42 24 43 44 43 44 44 45 46 47 46 47 47</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="91">116.2098 112.9564 111.8387 111.7954 109.3248 109.2918 113.6265 109.7715 113.2845 101.2027 113.5399 110.017 107.8793 109.6902 107.4793 108.0481 113.598 107.5778 109.224 108.5181 110.2225 107.488 112.0447 109.2912 108.1978 115.2228 107.4254 104.1337 110.3105 109.5968 112.069 109.0595 107.7366 107.9871 112.8499 110.4435 109.2556 109.1218 108.9465 105.9823 111.3187 128.318 120.3632 110.3468 130.641 119.0117 108.2814 120.7625 130.956 108.8502 121.3278 129.8218 122.2103 112.854 124.9077 119.0467 120.9337 120.0194 119.7815 121.6446 118.5734 118.7582 120.9935 120.2483 119.019 120.7112 120.2697 120.559 119.8097 119.6313 120.7077 119.5596 119.7327 120.5103 119.8849 119.6048 120.1519 120.0344 119.8137 110.8955 108.2983 103.5681 111.1682 112.2716 110.325 109.6418 111.2174 110.69 108.0441 108.1521 109.0058</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="91">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="143">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="143">23 23 14 14 14 35 35 35 36 36 36 6 6 6 10 10 10 11 11 11 5 5 5 10 10 10 11 11 11 5 5 6 6 11 11 5 5 6 6 10 10 4 4 4 25 25 25 26 26 26 4 4 4 27 27 27 28 28 28 5 5 5 14 14 14 29 29 29 5 5 8 8 29 29 3 3 3 7 7 7 30 30 30 4 4 15 15 4 4 12 12 4 4 16 16 4 4 13 13 10 10 17 17 10 10 13 13 11 11 12 12 10 10 33 33 11 11 34 34 12 12 37 37 13 13 38 38 15 15 39 39 16 16 40 40 1 1 1 43 43 43 44 44</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="143">1 1 1 1 1 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 23 23 23 23 23 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="143">14 14 23 23 23 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 14 14 14 14 14 14 9 9 9 9 9 9 9 9 9 12 12 12 12 15 15 15 15 13 13 13 13 16 16 16 16 13 13 13 13 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 22 24 24 24 24 24 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="143">2 7 24 43 44 7 9 30 7 9 30 7 25 26 7 25 26 7 25 26 9 27 28 9 27 28 9 27 28 12 15 12 15 12 15 13 16 13 16 13 16 8 14 29 8 14 29 8 14 29 8 31 32 8 31 32 8 31 32 3 9 30 3 9 30 3 9 30 1 2 1 2 1 2 6 31 32 6 31 32 6 31 32 13 17 13 17 19 33 19 33 12 18 12 18 20 34 20 34 11 18 11 18 21 37 21 37 22 38 22 38 21 39 21 39 22 40 22 40 19 41 19 41 20 42 20 42 17 41 17 41 18 42 18 42 45 46 47 45 46 47 45 46</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="143">0.2944 -177.8696 -85.9347 36.2982 153.4374 -163.1547 -43.0636 76.8072 69.6772 -170.2316 -50.3609 -51.1337 -174.4906 67.8647 -171.3021 65.3411 -52.3037 76.5011 -46.8558 -164.5006 50.524 -69.6052 174.0158 170.3979 50.2687 -66.1103 -77.3026 162.5682 46.1892 -120.2403 59.8444 119.8658 -60.0495 -0.0953 179.9894 117.045 -63.226 -117.4005 62.3285 0.0285 179.7575 55.7128 -175.323 -62.5303 179.2483 -51.7874 61.0053 -63.5146 65.4497 178.2424 -54.8519 67.5899 -176.212 64.7436 -172.8145 -56.6164 -177.7971 -55.3552 60.8429 64.638 -55.7763 -172.746 -61.1462 178.4395 61.4697 -176.6614 62.9243 -54.0455 -138.127 43.7673 -10.9381 170.9561 106.4472 -71.6586 -65.2535 171.5673 56.2816 55.5983 -67.5809 177.1334 172.4089 49.2297 -66.056 0.1269 -179.804 -179.9501 0.119 179.7738 -0.3558 -0.1347 179.7356 0.0442 179.9193 -179.7207 0.1544 -179.9036 -0.1574 -0.1942 179.5521 -0.1054 -179.9665 179.816 -0.0451 -0.0217 -179.9863 -179.9349 0.1005 -0.0042 179.9809 179.8419 -0.173 0.0567 179.9573 -179.8148 0.0857 0.0884 -179.8812 -179.6656 0.3648 -0.0566 -179.9773 179.9083 -0.0124 -0.1049 179.9208 179.9099 -0.0644 0.0396 179.9605 -179.8611 0.0598 0.0642 -179.9615 -179.9663 0.008 -176.4932 -57.0633 64.2723 62.9614 -177.6087 -56.2731 -61.1705 58.2595</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="143">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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>
               </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="-4.252766"
                                 y3="-0.58798"
                                 z3="-0.222539">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-3.082683"
                                 y3="0.132024"
                                 z3="-2.014182">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-2.754126"
                                 y3="1.072158"
                                 z3="1.750629">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.531257"
                                 y3="0.141267"
                                 z3="0.48838">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.717423"
                                 y3="0.36725"
                                 z3="-0.384681">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.195129"
                                 y3="0.264055"
                                 z3="1.989425">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.896653"
                                 y3="-0.519046"
                                 z3="0.043537">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.252127"
                                 y3="-0.321449"
                                 z3="1.543076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.003898"
                                 y3="-0.591104"
                                 z3="2.407164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.607718"
                                 y3="1.172669"
                                 z3="0.119519">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.243482"
                                 y3="-1.176558"
                                 z3="0.161849">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.789641"
                                 y3="0.525224"
                                 z3="-0.345428">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.56543"
                                 y3="-0.926664"
                                 z3="-0.319264">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.07627"
                                 y3="-0.255004"
                                 z3="-0.871348">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.546095"
                                 y3="2.553797"
                                 z3="0.19055">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="0.784593"
                                 y3="-2.477526"
                                 z3="0.273371">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.898963"
                                 y3="1.263395"
                                 z3="-0.732456">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.405455"
                                 y3="-1.97093"
                                 z3="-0.676151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="2.67296"
                                 y3="3.300168"
                                 z3="-0.203267">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="1.638348"
                                 y3="-3.536984"
                                 z3="-0.08941">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="3.829466"
                                 y3="2.666072"
                                 z3="-0.656181">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                           <atom elementType="C"
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                                 x3="-5.50975"
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                           </atom>
                           <atom elementType="C"
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                                 x3="-1.023004"
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                              <property dictRef="g:atomicType">
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                           <atom elementType="H"
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                                 x3="-1.614816"
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                              <property dictRef="g:atomicType">
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                                 id="a47"
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                        <bondArray>
                           <bond atomRefs2="a1 a23" order="S"/>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a36" order="S"/>
                           <bond atomRefs2="a3 a35" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a26" order="S"/>
                           <bond atomRefs2="a5 a25" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a28" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a7 a29" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a30" order="S"/>
                           <bond atomRefs2="a9 a31" order="S"/>
                           <bond atomRefs2="a9 a32" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a37" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a38" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a39" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a40" order="S"/>
                           <bond atomRefs2="a21 a41" order="S"/>
                           <bond atomRefs2="a22 a42" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a23 a43" order="S"/>
                           <bond atomRefs2="a23 a44" order="S"/>
                           <bond atomRefs2="a24 a47" order="S"/>
                           <bond atomRefs2="a24 a45" order="S"/>
                           <bond atomRefs2="a24 a46" order="S"/>
                        </bondArray>
                        <formula concise="C21H23NO2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">298.2301999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C21H23NO2/c1-2-24-20(23)16-13-21(12-11-19(16)22)17-9-5-3-7-14(17)15-8-4-6-10-18(15)21/h3-10,16,19H,2,11-13,22H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,23,21,22,19,20,17,18,15,16,9,6,5,12,13,7,10,11,8,14,4,3,2,1/E:(3,4)(5,6)(7,8)(9,10)(14,15)(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.3,15.3,17.3,18.3,20.3,23.1/rA:47OO1NCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s3s7;s6s8;s4;s4;s10;s11s12;s1s2s7;s10;s11;s12;s13;s15;s16;s17s19;s18s20;s1;s23;s5;s5;s6;s6;s7;s8;s9;s9;s15;s16;s3;s3;s17;s18;s19;s20;s21;s22;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3913917 0.1574784 0.1345346</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
                            dictRef="cc:occupation"
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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">20  C  1S</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">21  C  1S</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">22  C  1S</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>
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                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">47  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="286">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
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                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
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                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-2.3300 -0.7177 2.3007</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.3522</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-116.5275 -133.0182 -145.3206</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">0.1095 -9.0091 2.3116</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">15.0946 -1.3961 -13.6985 0.1095 -9.0091 2.3116</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-35.7860 15.6644 24.2797 33.1350 12.4446 -32.6505 7.8192 9.5405 -7.9504 -6.0486</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-6499.5169 -2423.1529 -1137.1102 -32.8358 -25.3204 22.9158 13.2813 -46.4600 31.2019 -1618.3643 -1459.6201 -671.2591 34.1038 -33.1784 -12.3180</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-4.371877"
                                 y3="-0.318917"
                                 z3="-0.073903">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-3.074778"
                                 y3="-0.371121"
                                 z3="-2.006449">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-2.729956"
                                 y3="0.983775"
                                 z3="1.940748">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.538252"
                                 y3="0.070194"
                                 z3="0.52894">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.775033"
                                 y3="0.279778"
                                 z3="-0.296455">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.216301"
                                 y3="0.198422"
                                 z3="2.057055">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.955964"
                                 y3="-0.605537"
                                 z3="0.182507">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.263433"
                                 y3="-0.401172"
                                 z3="1.693399">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.976336"
                                 y3="-0.669923"
                                 z3="2.512409">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.568883"
                                 y3="1.136721"
                                 z3="0.123247">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.29414"
                                 y3="-1.229355"
                                 z3="0.170815">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.753661"
                                 y3="0.541154"
                                 z3="-0.393738">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.585071"
                                 y3="-0.922359"
                                 z3="-0.366558">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.146838"
                                 y3="-0.41087"
                                 z3="-0.75705">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.456665"
                                 y3="2.535435"
                                 z3="0.211281">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="0.910347"
                                 y3="-2.58014"
                                 z3="0.299059">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.835639"
                                 y3="1.340631"
                                 z3="-0.824032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.473157"
                                 y3="-1.942107"
                                 z3="-0.770569">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="2.540411"
                                 y3="3.341234"
                                 z3="-0.219146">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="1.800524"
                                 y3="-3.607064"
                                 z3="-0.107017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="3.72093"
                                 y3="2.747237"
                                 z3="-0.732479">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="3.073256"
                                 y3="-3.291542"
                                 z3="-0.638987">
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                           <atom elementType="C"
                                 id="a24"
                                 x3="-5.851735"
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                                 id="a27"
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                              <property dictRef="g:atomicType">
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                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.670785"
                                 y3="-1.670014"
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                              <property dictRef="g:atomicType">
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                           <atom elementType="H"
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                                 id="a45"
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                                 z3="-1.848771">
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                                 id="a47"
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                        <bondArray>
                           <bond atomRefs2="a1 a23" order="S"/>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a36" order="S"/>
                           <bond atomRefs2="a3 a35" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a26" order="S"/>
                           <bond atomRefs2="a5 a25" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a28" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a7 a29" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a30" order="S"/>
                           <bond atomRefs2="a9 a32" order="S"/>
                           <bond atomRefs2="a9 a31" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a37" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a38" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a39" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a40" order="S"/>
                           <bond atomRefs2="a21 a41" order="S"/>
                           <bond atomRefs2="a22 a42" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a23 a43" order="S"/>
                           <bond atomRefs2="a23 a44" order="S"/>
                           <bond atomRefs2="a24 a45" order="S"/>
                           <bond atomRefs2="a24 a46" order="S"/>
                           <bond atomRefs2="a24 a47" order="S"/>
                        </bondArray>
                        <formula concise="C21H23NO2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">298.2301999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C21H23NO2/c1-2-24-20(23)16-13-21(12-11-19(16)22)17-9-5-3-7-14(17)15-8-4-6-10-18(15)21/h3-10,16,19H,2,11-13,22H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,23,21,22,19,20,17,18,15,16,9,6,5,12,13,7,10,11,8,14,4,3,2,1/E:(3,4)(5,6)(7,8)(9,10)(14,15)(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.3,15.3,17.3,18.3,20.3,23.1/rA:47OO1NCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s3s7;s6s8;s4;s4;s10;s11s12;s1s2s7;s10;s11;s12;s13;s15;s16;s17s19;s18s20;s1;s23;s5;s5;s6;s6;s7;s8;s9;s9;s15;s16;s3;s3;s17;s18;s19;s20;s21;s22;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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5.909336 2.183167 6.766616 3.453735 6.896785 7.084593 6.884469 3.691229 2.461784 2.472861 3.721203 5.203983 5.657915 5.247433 4.895890 0.000000 5.065473 4.761095 4.840396 3.000468 3.376935 3.356711 2.993714 3.445591 2.982128 4.360302 2.191959 4.554888 3.455708 4.204975 5.631203 1.094217 5.935650 3.943103 6.792988 2.166527 6.919864 3.441036 6.365143 7.397405 3.652354 4.412082 4.403888 3.607438 2.111275 3.649351 2.165584 3.902202 5.900581 0.000000 3.787306 5.211163 1.026041 4.187454 3.872174 3.205386 3.394920 2.106175 2.603262 5.095781 5.438946 6.411361 6.583428 4.071105 5.116131 5.874687 7.522590 7.860447 6.447150 7.275068 7.527145 8.155131 5.039787 5.264784 4.921227 3.499684 2.742311 4.031171 4.230729 2.609576 3.613394 2.376643 4.348777 5.359302 0.000000 2.297903 3.908080 1.026059 4.454537 3.533523 4.026066 2.801390 2.093125 3.384835 5.421290 5.666859 6.730309 6.854020 2.828577 5.468917 6.030662 7.865993 8.113886 6.811562 7.429194 7.890484 8.358135 3.406778 3.572525 4.368778 3.109730 3.710049 5.052109 3.764691 2.435104 4.222191 3.595832 4.695353 5.454684 1.699217 0.000000 9.272241 7.963412 8.121765 4.633638 5.634542 5.637599 7.011800 7.703593 7.011480 3.463003 4.284622 2.188723 2.947725 8.015830 3.952383 5.391762 1.096002 3.135671 3.452015 5.489128 2.182414 4.539097 10.404253 10.609287 5.391874 5.942118 5.920464 5.385365 7.025352 8.657606 7.091279 7.756478 5.048743 6.400137 8.521744 8.859906 0.000000 9.005876 7.693761 8.282850 4.627555 5.663909 5.663285 6.648267 7.424893 6.651033 4.251572 3.472929 2.920786 2.184690 7.725251 5.371596 3.945392 3.120029 1.095974 5.475005 3.445987 4.525984 2.182024 10.172242 10.735363 5.352595 6.395282 6.376431 5.334355 6.250691 8.146000 6.322249 7.486174 6.370334 5.039040 8.751481 9.026806 2.598249 0.000000 8.327296 7.563110 6.579855 4.818662 5.269950 5.281372 6.712299 7.011362 6.709175 3.427514 5.791489 3.909498 5.360640 7.438204 2.180497 7.197926 3.447139 6.483137 1.095923 8.067570 2.178851 7.763212 9.318587 8.960849 5.438343 4.711231 4.702678 5.458520 7.375512 8.126011 7.420949 7.168495 2.510759 7.771083 6.794132 7.158418 4.351024 6.525220 0.000000 7.298196 6.577256 7.312442 4.851961 5.441222 5.428274 5.326087 5.927884 5.325114 5.794229 3.436915 5.360285 3.904895 6.336530 7.194476 2.178659 6.487457 3.442013 8.067291 1.095895 7.763374 2.177518 8.439523 9.539161 5.360786 6.525180 6.513943 5.321770 4.353820 6.055885 4.405496 6.130500 7.742845 2.482412 7.810052 7.920235 6.539240 4.348315 9.141104 0.000000 9.709770 8.551409 8.231932 5.441100 6.210904 6.217219 7.732357 8.266588 7.729617 3.916746 5.779920 3.429010 4.784920 8.586639 3.450377 7.118773 2.178465 5.442666 2.178584 7.573476 1.095946 6.850960 10.752999 10.611443 6.103152 6.058166 6.038467 6.108847 8.090735 9.345150 8.146482 8.326881 4.351832 7.966304 8.531348 8.901054 2.512418 5.082995 2.500990 8.664643 0.000000 8.999265 7.846250 8.725676 5.463987 6.328191 6.321585 6.783443 7.535755 6.786106 5.769748 3.937164 4.775722 3.430686 7.821483 7.112284 3.451835 5.439330 2.179369 7.570624 2.178326 6.847291 1.095816 10.133938 11.014642 6.041434 7.310370 7.294113 6.011222 6.020406 7.947160 6.084686 7.616388 7.942822 4.336552 9.220225 9.416294 5.089466 2.514507 8.661675 2.503392 7.525287 0.000000 2.121944 2.422375 4.983165 6.500789 5.041496 6.950437 4.045157 4.775800 6.245390 7.541889 7.056687 8.440169 8.175643 2.576575 7.937046 6.951562 9.584956 9.066956 9.141829 7.976530 9.894473 8.970774 1.103940 2.187063 4.974756 5.133251 7.104431 7.990078 4.318286 4.550537 6.455727 6.909887 7.505931 6.317300 5.879273 4.289334 10.359421 9.978441 9.632873 8.166872 10.866420 9.823473 0.000000 2.057755 3.741349 4.582187 7.017309 5.691020 7.067088 4.467411 4.594384 6.108020 8.164918 7.731052 9.222515 8.988008 3.287614 8.473392 7.593765 10.428868 9.971566 9.769736 8.732597 10.667148 9.850121 1.101971 2.199338 5.953086 5.657662 7.117066 8.091402 4.857239 4.115003 6.407606 6.503480 7.877352 6.801030 5.261505 3.736588 11.283483 10.946227 10.195257 8.878744 11.675060 10.750055 1.810558 0.000000 3.448944 4.112389 5.569622 7.817106 6.310986 8.110062 5.608854 6.019201 7.553032 8.594107 8.733790 9.692656 9.769044 4.205821 8.580535 8.923432 10.677375 10.843428 9.674871 10.086735 10.660446 10.982594 2.169191 1.105961 6.360374 5.947740 7.919262 9.210541 6.253667 5.948064 8.065238 8.025450 7.906677 8.357405 6.304368 4.623036 11.569528 11.683291 9.894545 10.418463 11.544260 11.913279 2.542872 2.546504 0.000000 2.743861 4.020074 4.064712 6.801614 5.424960 6.840405 4.749822 4.810622 6.295895 7.573498 7.911740 8.809964 8.991616 3.658722 7.454981 8.224020 9.812589 10.187007 8.611487 9.515225 9.714065 10.417229 2.187900 1.104229 5.754119 4.903282 6.512708 7.928267 5.591937 4.846674 6.967390 6.629703 6.658691 7.652991 4.684231 3.073441 10.782386 11.045052 8.788908 9.932883 10.625317 11.421843 3.108437 2.551355 1.788581 0.000000 2.792255 2.848371 4.527358 6.287496 4.761648 6.736711 4.365722 4.991532 6.437583 6.924587 7.268493 8.012408 8.197707 3.045844 6.873057 7.641459 8.939154 9.318215 7.928257 8.830881 8.892325 9.598701 2.179944 1.102500 4.758481 4.318681 6.520663 7.840569 5.134471 5.219923 7.015185 7.035720 6.250672 7.228456 5.382548 3.740726 9.838218 10.103839 8.169209 9.301668 9.764891 10.561481 2.514552 3.110334 1.788404 1.796598 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3705686 0.1542399 0.1327718</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= 276 277 277 277 277 MxSgAt= 47 MxSgA2= 47.</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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= 18145 NPrTT= 92379 LenC2= 15871 LenP2D= 49978.</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= 286 RedAO= T EigKep= 2.03D-04 NBF= 286</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286</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= 280 280 280 280 281 MxSgAt= 47 MxSgA2= 47.</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">-1017.45937907073</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1017.52263216823</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.063253097496</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1017.77137542514</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.248743256908</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1016.65530029785</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.116075127285</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1017.76939926744</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.114098969590</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1017.89503731094</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.125638043500</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1017.89606576675</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001028455810</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1017.89642676234</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000360995588</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1017.89646793195</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000041169611</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1017.89647478463</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006852676</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1017.89663549038</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000160705750</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1017.89663595948</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000469104</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1017.89663585430</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000105176</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1017.89663613213</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000277829</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1017.89663615423</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000022097</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1017.89663615546</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001234</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1017.89663615566</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000199</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1017.89663615570</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000040</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1017.89663616</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">1.013678519526e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.499971783183e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.403460326149e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=854289633.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      267464 IEndB=      267464 NGot=   939524096 MDV=    97054272</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=    97054272 LenY=    96972035</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  41041 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-9.16708355e-01 -2.82377468e-01 9.05153879e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="47">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="47">8 8 7 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</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001149920 -0.006961092 0.019645098</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008711085 0.023492402 -0.065052473</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005222438 -0.008558821 -0.003749427</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011601667 0.003627976 -0.004511330</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003403888 0.007097513 -0.007346659</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000560585 0.007789296 0.009411181</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004719566 -0.003229427 -0.001222461</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007857018 -0.005395228 0.002341949</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002145775 -0.003060511 0.003107115</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001318473 -0.018329606 -0.001175635</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004253812 0.016462026 -0.000744616</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013290667 -0.008371300 0.004729641</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009419552 0.012667565 0.004037192</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000068323 -0.022849736 0.050220953</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004483926 0.007143751 0.001959231</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006157700 -0.009572042 0.001777197</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009540559 0.003889415 -0.003390642</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007923149 -0.006783139 -0.003190289</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006804399 0.011341908 0.002985380</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009389607 -0.009003315 0.003015748</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012909820 -0.000845228 -0.004823474</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012043251 -0.003121131 -0.004584580</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006338457 -0.008441730 0.000024346</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000556072 0.009599042 -0.005241698</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000036434 -0.000741189 0.002590352</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000253188 -0.004908523 0.001792056</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000422961 -0.002386443 -0.001496743</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000415316 -0.000335949 -0.000792703</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004908151 0.009586351 0.000049915</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005944500 0.004459420 -0.000878516</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001551067 0.001690055 0.000289733</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001682963 0.000667978 0.000940148</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004240860 0.002669705 0.001649761</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000818251 -0.003952442 0.001184628</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003869294 0.004219678 0.013442543</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007434927 0.001504278 -0.007176414</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005509988 -0.002241563 -0.002146190</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005595247 0.000538945 -0.002069198</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000449096 0.005012367 -0.000014022</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001173627 -0.005003617 0.000188499</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003685034 0.003331559 -0.001267632</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002539838 -0.004333032 -0.001121995</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002754310 0.001133236 -0.000586009</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004464226 0.002185847 -0.005284194</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005599124 -0.000537400 -0.002153516</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001494578 -0.000420488 0.006482826</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001014386 -0.000727363 -0.001845074</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.065052473</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.009427077</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1017.90857625961</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1017.90906842739</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000492167781</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1017.90906852193</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000094537</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1017.90907008717</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001565243</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1017.90930495613</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000234868960</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1017.90930392238</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001033753</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1017.90930564408</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001721698</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1017.90930586542</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000221342</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1017.90930592504</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000059622</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1017.90930592726</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002221</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1017.90930592738</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000120</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1017.90930592738</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000003</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1017.90930592740</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000016</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">-1017.90930593</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">13</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.012693465823e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.449020099942e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.378636839772e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=854289633.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      267464 IEndB=      267464 NGot=   939524096 MDV=    97054272</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=    97054272 LenY=    96972035</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  41041 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="286">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="286">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="286">-18.806005 -18.757749 -13.967243 -10.025512 -9.958489 -9.929792 -9.918655 -9.916007 -9.906696 -9.905879 -9.904778 -9.902698 -9.902509 -9.902154 -9.901790 -9.901556 -9.901338 -9.901063 -9.900870 -9.898797 -9.896927 -9.895041 -9.890758 -9.890506 -1.004356 -0.927337 -0.811094 -0.801271 -0.761841 -0.742245 -0.715560 -0.703486 -0.686008 -0.677978 -0.668501 -0.643022 -0.640306 -0.598986 -0.577432 -0.560728 -0.557015 -0.527564 -0.520560 -0.514464 -0.497080 -0.486535 -0.456978 -0.449673 -0.444011 -0.434917 -0.425933 -0.421400 -0.413958 -0.401031 -0.394552 -0.391147 -0.388649 -0.387349 -0.383907 -0.370300 -0.367125 -0.361494 -0.358599 -0.351898 -0.347483 -0.338685 -0.336156 -0.327145 -0.320769 -0.313267 -0.311010 -0.309595 -0.300994 -0.298870 -0.294171 -0.291344 -0.274846 -0.268120 -0.261781 -0.256693 -0.248616 -0.224675 -0.220150 -0.214292 -0.190063 -0.175627 -0.058886 -0.045359 -0.038645 -0.023955 0.004432 0.044113 0.068018 0.076797 0.084335 0.090456 0.099840 0.102354 0.104289 0.112203 0.116021 0.122490 0.124095 0.130815 0.132807 0.134976 0.136612 0.138229 0.142320 0.148080 0.156937 0.160670 0.162302 0.166048 0.170926 0.175271 0.183591 0.185892 0.189858 0.192902 0.196374 0.198449 0.204905 0.211498 0.217100 0.221069 0.229312 0.232576 0.234183 0.238874 0.241506 0.245758 0.249847 0.261223 0.262487 0.269336 0.271669 0.285087 0.285895 0.288522 0.293258 0.300410 0.301733 0.303632 0.313401 0.317536 0.322411 0.336757 0.343299 0.344655 0.353240 0.357728 0.363566 0.366514 0.368940 0.374049 0.377955 0.380938 0.392041 0.393124 0.402708 0.404138 0.407861 0.411369 0.414681 0.421164 0.425754 0.432638 0.437755 0.439666 0.449528 0.451519 0.454968 0.462081 0.469589 0.474321 0.481118 0.491812 0.493610 0.503361 0.517043 0.523547 0.524495 0.527790 0.542251 0.558640 0.565252 0.569222 0.585432 0.600713 0.608535 0.612288 0.613499 0.615401 0.623055 0.654995 0.658916 0.681336 0.688596 0.695819 0.702557 0.709087 0.731240 0.739372 0.772783 0.785912 0.803666 0.815464 0.827919 0.828570 0.844761 0.864239 0.869697 0.887178 0.899471 0.904836 0.920336 0.927779 0.940887 0.955035 0.959074 0.963463 0.971798 0.978373 0.986346 1.003312 1.007184 1.012237 1.021625 1.031676 1.046612 1.072357 1.074364 1.081669 1.094136 1.119954 1.132928 1.143612 1.154666 1.163844 1.172337 1.194072 1.208371 1.216007 1.227620 1.237799 1.263574 1.276874 1.297300 1.300859 1.310463 1.324866 1.347001 1.369574 1.461983 1.476159 1.495772 1.503276 1.516921 1.574463 1.685824 1.751264 22.305869 22.446178 22.458047 22.484389 22.533400 22.578279 22.587986 22.604000 22.610303 22.637292 22.645284 22.658048 22.685896 22.699185 22.704138 22.717525 22.732651 22.750329 22.791609 22.825929 22.828772 31.504252 41.506838 41.563424</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="286">29.115880 29.116739 22.049167 15.956049 15.959685 15.960167 15.957018 15.955403 15.952127 15.952418 15.951708 15.955518 15.954071 15.955721 15.954697 15.951487 15.955306 15.955184 15.956271 15.954237 15.956810 15.956738 15.957046 15.956357 2.481363 2.812822 1.511380 1.580100 1.492049 1.503208 1.549702 1.520806 1.572549 1.472508 1.621349 1.609450 1.637644 1.586943 1.440578 1.506683 1.479904 1.443894 1.523873 1.395913 1.576428 1.327817 1.157998 1.263315 1.220416 1.207732 1.329502 1.106367 1.456448 1.412586 1.744702 1.297841 1.231394 1.473405 1.259961 1.315328 1.426035 1.347187 1.223043 1.283688 1.258368 1.215037 1.314164 1.258409 1.281100 1.323992 1.460707 1.092141 1.446483 1.263547 1.729041 1.493131 1.449336 1.477408 1.449136 2.325552 1.108421 2.358098 1.167762 1.251430 1.239342 1.634414 1.447704 2.071788 1.553903 1.469708 1.492409 1.969155 1.451462 1.135678 1.664278 1.161416 1.144774 1.225385 1.273544 1.358452 1.127900 1.245158 1.242497 1.286120 1.559968 1.234138 1.103482 1.257444 1.294368 1.277965 1.334939 1.137074 1.202335 1.229098 1.517623 1.448103 1.343321 1.419468 1.392899 1.588685 1.703267 1.397673 1.477324 1.449140 1.248542 1.475207 1.268889 1.178761 1.308161 1.386194 1.468429 1.580490 1.342986 1.493605 1.412478 1.288355 1.334280 1.464743 1.653661 1.750424 1.563982 1.474911 1.475678 1.571158 1.677393 1.540177 1.603256 1.917452 1.726842 1.757552 1.611889 1.862193 1.799233 2.187220 1.759149 1.900538 1.918650 1.721319 1.755057 2.049375 1.606707 2.088848 1.829528 2.106879 2.191090 2.059479 2.052090 1.849876 1.894059 1.882444 1.841975 2.370474 2.142799 1.957924 2.432130 1.863459 1.640873 2.279469 1.843729 2.376388 1.887209 2.379214 1.683368 2.152696 1.923311 2.140706 2.026317 2.174782 2.001936 1.887850 2.309130 1.957270 2.561358 2.659612 2.609164 2.172736 3.520285 1.918162 2.185980 2.395711 2.495750 2.167654 2.325318 2.552506 2.234320 2.387279 2.531628 2.530265 2.500667 2.399990 2.462213 2.621329 2.830022 2.679303 2.799717 2.784924 2.856570 2.815787 2.809904 2.696483 2.876311 3.007253 2.858248 2.966934 2.875958 2.898085 2.827932 2.954496 2.900493 2.893073 2.964367 2.798638 2.595328 2.826236 2.925284 2.756031 2.755688 2.663585 2.650666 2.696366 2.754939 2.753185 2.902487 2.864008 2.900628 2.785963 2.930030 2.823361 3.061311 3.012926 2.861150 2.942333 3.224611 2.929745 2.956188 3.217561 2.948546 3.349519 3.318200 3.210458 4.991840 5.385355 57.410120 57.408006 57.406659 57.405975 57.410283 57.414221 57.404641 57.401367 57.381036 57.405520 57.405726 57.396583 57.401833 57.390669 57.396319 57.395685 57.405102 57.394808 57.405561 57.388119 57.386413 80.073163 105.849051 105.840123</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.012693465823D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT10010.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-01-29T07:43:57.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="47">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="47">O O N 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="47">-0.272564 -0.187454 -0.624606 0.103648 -0.537347 -0.470669 -0.170341 -0.119191 -0.509756 0.345381 0.188624 0.134018 0.128834 0.170471 -0.466005 -0.345984 -0.419254 -0.423685 -0.255565 -0.320997 -0.243941 -0.234333 -0.258727 -0.684684 0.254363 0.250549 0.231651 0.226995 0.249911 0.231676 0.228761 0.212551 0.262785 0.222166 0.262025 0.282262 0.245435 0.246995 0.227520 0.228173 0.228409 0.229657 0.228656 0.219040 0.225321 0.215612 0.263613</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                        id="a26"
                        x3="-1.08325772"
                        y3="1.33490701"
                        z3="-0.18157505"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-0.02345424"
                        y3="1.25844255"
                        z3="2.25995516"/>
                  <atom elementType="H"
                        id="a28"
                        x3="1.11985496"
                        y3="-0.05589733"
                        z3="2.64221124"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-1.67078539"
                        y3="-1.67001411"
                        z3="0.04205204"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-3.02502695"
                        y3="-1.15901847"
                        z3="1.99050506"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-0.72077378"
                        y3="-1.7438888"
                        z3="2.44368344"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-1.18383151"
                        y3="-0.47332173"
                        z3="3.584217"/>
                  <atom elementType="H"
                        id="a33"
                        x3="0.54664628"
                        y3="3.00424123"
                        z3="0.60399256"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-0.06295154"
                        y3="-2.8637937"
                        z3="0.71081336"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-2.68259711"
                        y3="1.25130779"
                        z3="2.93016322"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-3.66244886"
                        y3="1.14870474"
                        z3="1.54571331"/>
                  <atom elementType="H"
                        id="a37"
                        x3="4.74964889"
                        y3="0.88602761"
                        z3="-1.22295786"/>
                  <atom elementType="H"
                        id="a38"
                        x3="4.45903633"
                        y3="-1.69557669"
                        z3="-1.1809633"/>
                  <atom elementType="H"
                        id="a39"
                        x3="2.46608293"
                        y3="4.43285188"
                        z3="-0.15676046"/>
                  <atom elementType="H"
                        id="a40"
                        x3="1.49774713"
                        y3="-4.65559413"
                        z3="-0.00754689"/>
                  <atom elementType="H"
                        id="a41"
                        x3="4.54909938"
                        y3="3.3852144"
                        z3="-1.06144181"/>
                  <atom elementType="H"
                        id="a42"
                        x3="3.74913065"
                        y3="-4.09658223"
                        z3="-0.94868855"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-5.45587164"
                        y3="-0.78331578"
                        z3="-1.83797082"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-6.39705317"
                        y3="-0.60372091"
                        z3="-0.30172738"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-6.7923762"
                        y3="1.37997676"
                        z3="-1.84877128"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-5.94966476"
                        y3="1.9073805"
                        z3="-0.36192725"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-5.03241979"
                        y3="1.69473525"
                        z3="-1.89202768"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a23" order="S"/>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a36" order="S"/>
                  <bond atomRefs2="a3 a35" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a26" order="S"/>
                  <bond atomRefs2="a5 a25" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a28" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a7 a29" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a30" order="S"/>
                  <bond atomRefs2="a9 a32" order="S"/>
                  <bond atomRefs2="a9 a31" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a33" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a37" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a38" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a39" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a40" order="S"/>
                  <bond atomRefs2="a21 a41" order="S"/>
                  <bond atomRefs2="a22 a42" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a43" order="S"/>
                  <bond atomRefs2="a23 a44" order="S"/>
                  <bond atomRefs2="a24 a45" order="S"/>
                  <bond atomRefs2="a24 a46" order="S"/>
                  <bond atomRefs2="a24 a47" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">298.2301999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C21H23NO2/c1-2-24-20(23)16-13-21(12-11-19(16)22)17-9-5-3-7-14(17)15-8-4-6-10-18(15)21/h3-10,16,19H,2,11-13,22H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,23,21,22,19,20,17,18,15,16,9,6,5,12,13,7,10,11,8,14,4,3,2,1/E:(3,4)(5,6)(7,8)(9,10)(14,15)(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.3,15.3,17.3,18.3,20.3,23.1/rA:47OO1NCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s3s7;s6s8;s4;s4;s10;s11s12;s1s2s7;s10;s11;s12;s13;s15;s16;s17s19;s18s20;s1;s23;s5;s5;s6;s6;s7;s8;s9;s9;s15;s16;s3;s3;s17;s18;s19;s20;s21;s22;s23;s23;s24;s24;s24;/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-KIMIK2033</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000246903</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">29-Jan-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">135</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C21H23NO2)]</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="-4.37188"
                        y3="-0.31892"
                        z3="-0.0739"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-3.07478"
                        y3="-0.37112"
                        z3="-2.00645"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-2.72996"
                        y3="0.98378"
                        z3="1.94075"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.53825"
                        y3="0.07019"
                        z3="0.52894"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.77503"
                        y3="0.27978"
                        z3="-0.29646"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.2163"
                        y3="0.19842"
                        z3="2.05706"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.95596"
                        y3="-0.60554"
                        z3="0.18251"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.26343"
                        y3="-0.40117"
                        z3="1.6934"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.97634"
                        y3="-0.66992"
                        z3="2.51241"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.56888"
                        y3="1.13672"
                        z3="0.12325"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.29414"
                        y3="-1.22935"
                        z3="0.17082"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.75366"
                        y3="0.54115"
                        z3="-0.39374"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.58507"
                        y3="-0.92236"
                        z3="-0.36656"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.14684"
                        y3="-0.41087"
                        z3="-0.75705"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.45667"
                        y3="2.53544"
                        z3="0.21128"/>
                  <atom elementType="C"
                        id="a16"
                        x3="0.91035"
                        y3="-2.58014"
                        z3="0.29906"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.83564"
                        y3="1.34063"
                        z3="-0.82403"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.47316"
                        y3="-1.94211"
                        z3="-0.77057"/>
                  <atom elementType="C"
                        id="a19"
                        x3="2.54041"
                        y3="3.34123"
                        z3="-0.21915"/>
                  <atom elementType="C"
                        id="a20"
                        x3="1.80052"
                        y3="-3.60706"
                        z3="-0.10702"/>
                  <atom elementType="C"
                        id="a21"
                        x3="3.72093"
                        y3="2.74724"
                        z3="-0.73248"/>
                  <atom elementType="C"
                        id="a22"
                        x3="3.07326"
                        y3="-3.29154"
                        z3="-0.63899"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-5.59594"
                        y3="-0.17665"
                        z3="-0.92637"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-5.85174"
                        y3="1.2923"
                        z3="-1.27374"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-0.58188"
                        y3="0.09461"
                        z3="-1.36722"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.08326"
                        y3="1.33491"
                        z3="-0.18158"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-0.02345"
                        y3="1.25844"
                        z3="2.25996"/>
                  <atom elementType="H"
                        id="a28"
                        x3="1.11986"
                        y3="-0.0559"
                        z3="2.64221"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-1.67079"
                        y3="-1.67001"
                        z3="0.04205"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-3.02503"
                        y3="-1.15902"
                        z3="1.99051"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-0.72077"
                        y3="-1.74389"
                        z3="2.44368"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-1.18383"
                        y3="-0.47332"
                        z3="3.58422"/>
                  <atom elementType="H"
                        id="a33"
                        x3="0.54665"
                        y3="3.00424"
                        z3="0.60399"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-0.06295"
                        y3="-2.86379"
                        z3="0.71081"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-2.6826"
                        y3="1.25131"
                        z3="2.93016"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-3.66245"
                        y3="1.14871"
                        z3="1.54571"/>
                  <atom elementType="H"
                        id="a37"
                        x3="4.74965"
                        y3="0.88603"
                        z3="-1.22296"/>
                  <atom elementType="H"
                        id="a38"
                        x3="4.45904"
                        y3="-1.69558"
                        z3="-1.18096"/>
                  <atom elementType="H"
                        id="a39"
                        x3="2.46608"
                        y3="4.43285"
                        z3="-0.15676"/>
                  <atom elementType="H"
                        id="a40"
                        x3="1.49775"
                        y3="-4.65559"
                        z3="-0.00755"/>
                  <atom elementType="H"
                        id="a41"
                        x3="4.5491"
                        y3="3.38521"
                        z3="-1.06144"/>
                  <atom elementType="H"
                        id="a42"
                        x3="3.74913"
                        y3="-4.09658"
                        z3="-0.94869"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-5.45587"
                        y3="-0.78332"
                        z3="-1.83797"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-6.39705"
                        y3="-0.60372"
                        z3="-0.30173"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-6.79238"
                        y3="1.37998"
                        z3="-1.84877"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-5.94967"
                        y3="1.90738"
                        z3="-0.36193"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-5.03242"
                        y3="1.69474"
                        z3="-1.89203"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a23" order="S"/>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a36" order="S"/>
                  <bond atomRefs2="a3 a35" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a26" order="S"/>
                  <bond atomRefs2="a5 a25" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a28" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a7 a29" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a30" order="S"/>
                  <bond atomRefs2="a9 a32" order="S"/>
                  <bond atomRefs2="a9 a31" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a33" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a37" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a38" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a39" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a40" order="S"/>
                  <bond atomRefs2="a21 a41" order="S"/>
                  <bond atomRefs2="a22 a42" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a43" order="S"/>
                  <bond atomRefs2="a23 a44" order="S"/>
                  <bond atomRefs2="a24 a45" order="S"/>
                  <bond atomRefs2="a24 a46" order="S"/>
                  <bond atomRefs2="a24 a47" order="S"/>
               </bondArray>
               <formula concise="C21H23NO2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">298.2301999999998</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/C21H23NO2/c1-2-24-20(23)16-13-21(12-11-19(16)22)17-9-5-3-7-14(17)15-8-4-6-10-18(15)21/h3-10,16,19H,2,11-13,22H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,23,21,22,19,20,17,18,15,16,9,6,5,12,13,7,10,11,8,14,4,3,2,1/E:(3,4)(5,6)(7,8)(9,10)(14,15)(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.3,15.3,17.3,18.3,20.3,23.1/rA:47OO1NCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s3s7;s6s8;s4;s4;s10;s11s12;s1s2s7;s10;s11;s12;s13;s15;s16;s17s19;s18s20;s1;s23;s5;s5;s6;s6;s7;s8;s9;s9;s15;s16;s3;s3;s17;s18;s19;s20;s21;s22;s23;s23;s24;s24;s24;/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-372.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=000246903-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000246903</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="47">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="47">16 16 14 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="47">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 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="47">0 0 2 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="47">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000093 0.000023 0.045077 0.011441</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">-1.027913e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">2039.7804259333</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">286</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">668</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">286</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">86</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">86</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-4.371877"
                                 y3="-0.318917"
                                 z3="-0.073903">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-3.074778"
                                 y3="-0.371121"
                                 z3="-2.006449">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-2.729956"
                                 y3="0.983775"
                                 z3="1.940748">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.538252"
                                 y3="0.070194"
                                 z3="0.52894">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.775033"
                                 y3="0.279778"
                                 z3="-0.296455">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.216301"
                                 y3="0.198422"
                                 z3="2.057055">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.955964"
                                 y3="-0.605537"
                                 z3="0.182507">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.263433"
                                 y3="-0.401172"
                                 z3="1.693399">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.976336"
                                 y3="-0.669923"
                                 z3="2.512409">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.568883"
                                 y3="1.136721"
                                 z3="0.123247">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.29414"
                                 y3="-1.229355"
                                 z3="0.170815">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.753661"
                                 y3="0.541154"
                                 z3="-0.393738">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.585071"
                                 y3="-0.922359"
                                 z3="-0.366558">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.146838"
                                 y3="-0.41087"
                                 z3="-0.75705">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.456665"
                                 y3="2.535435"
                                 z3="0.211281">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="0.910347"
                                 y3="-2.58014"
                                 z3="0.299059">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.835639"
                                 y3="1.340631"
                                 z3="-0.824032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.473157"
                                 y3="-1.942107"
                                 z3="-0.770569">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="2.540411"
                                 y3="3.341234"
                                 z3="-0.219146">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="1.800524"
                                 y3="-3.607064"
                                 z3="-0.107017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="3.72093"
                                 y3="2.747237"
                                 z3="-0.732479">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="3.073256"
                                 y3="-3.291542"
                                 z3="-0.638987">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-5.595941"
                                 y3="-0.176654"
                                 z3="-0.926365">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-5.851735"
                                 y3="1.292301"
                                 z3="-1.273744">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.581876"
                                 y3="0.094614"
                                 z3="-1.367221">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.083258"
                                 y3="1.334907"
                                 z3="-0.181575">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.023454"
                                 y3="1.258443"
                                 z3="2.259955">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.119855"
                                 y3="-0.055897"
                                 z3="2.642211">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.670785"
                                 y3="-1.670014"
                                 z3="0.042052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.025027"
                                 y3="-1.159018"
                                 z3="1.990505">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-0.720774"
                                 y3="-1.743889"
                                 z3="2.443683">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-1.183832"
                                 y3="-0.473322"
                                 z3="3.584217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="0.546646"
                                 y3="3.004241"
                                 z3="0.603993">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-0.062952"
                                 y3="-2.863794"
                                 z3="0.710813">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-2.682597"
                                 y3="1.251308"
                                 z3="2.930163">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-3.662449"
                                 y3="1.148705"
                                 z3="1.545713">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="4.749649"
                                 y3="0.886028"
                                 z3="-1.222958">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="4.459036"
                                 y3="-1.695577"
                                 z3="-1.180963">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="2.466083"
                                 y3="4.432852"
                                 z3="-0.15676">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="1.497747"
                                 y3="-4.655594"
                                 z3="-0.007547">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="4.549099"
                                 y3="3.385214"
                                 z3="-1.061442">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="3.749131"
                                 y3="-4.096582"
                                 z3="-0.948689">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-5.455872"
                                 y3="-0.783316"
                                 z3="-1.837971">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-6.397053"
                                 y3="-0.603721"
                                 z3="-0.301727">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-6.792376"
                                 y3="1.379977"
                                 z3="-1.848771">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-5.949665"
                                 y3="1.907381"
                                 z3="-0.361927">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-5.03242"
                                 y3="1.694735"
                                 z3="-1.892028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a23" order="S"/>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a36" order="S"/>
                           <bond atomRefs2="a3 a35" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a26" order="S"/>
                           <bond atomRefs2="a5 a25" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a28" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a7 a29" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a30" order="S"/>
                           <bond atomRefs2="a9 a32" order="S"/>
                           <bond atomRefs2="a9 a31" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a37" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a38" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a39" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a40" order="S"/>
                           <bond atomRefs2="a21 a41" order="S"/>
                           <bond atomRefs2="a22 a42" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a23 a43" order="S"/>
                           <bond atomRefs2="a23 a44" order="S"/>
                           <bond atomRefs2="a24 a45" order="S"/>
                           <bond atomRefs2="a24 a46" order="S"/>
                           <bond atomRefs2="a24 a47" order="S"/>
                        </bondArray>
                        <formula concise="C21H23NO2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">298.2301999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C21H23NO2/c1-2-24-20(23)16-13-21(12-11-19(16)22)17-9-5-3-7-14(17)15-8-4-6-10-18(15)21/h3-10,16,19H,2,11-13,22H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,23,21,22,19,20,17,18,15,16,9,6,5,12,13,7,10,11,8,14,4,3,2,1/E:(3,4)(5,6)(7,8)(9,10)(14,15)(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.3,15.3,17.3,18.3,20.3,23.1/rA:47OO1NCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s3s7;s6s8;s4;s4;s10;s11s12;s1s2s7;s10;s11;s12;s13;s15;s16;s17s19;s18s20;s1;s23;s5;s5;s6;s6;s7;s8;s9;s9;s15;s16;s3;s3;s17;s18;s19;s20;s21;s22;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1128">0.000000 2.328073 0.000000 2.907186 4.187482 0.000000 4.962277 4.435870 3.675461 0.000000 3.653115 2.938805 3.053263 1.565222 0.000000 5.085273 5.260004 3.051350 1.566917 2.555068 0.000000 2.446330 2.469458 2.493268 2.607248 1.551704 2.979768 0.000000 2.752391 3.787883 1.482195 3.070438 2.576538 2.576983 1.555345 0.000000 4.282746 4.991274 2.477236 2.603056 2.971897 1.543941 2.528292 1.549072 0.000000 6.119672 5.326611 4.669766 1.537617 2.530700 2.539586 3.932368 4.417821 3.930674 0.000000 5.743913 4.956258 4.921784 1.545460 2.603325 2.599651 3.309450 3.957332 3.309243 2.382449 0.000000 7.184379 6.115863 5.976269 2.445644 3.539698 3.544298 4.881345 5.515011 4.881114 1.423261 2.362969 0.000000 6.989200 5.918361 6.099715 2.444698 3.569362 3.569471 4.585068 5.293680 4.586480 2.347841 1.431614 1.473442 0.000000 1.405655 1.252106 3.065443 3.932567 2.512887 4.427316 1.529328 2.604841 3.932881 5.040633 4.610112 5.987840 5.767919 0.000000 6.496196 5.822402 4.788163 2.649868 3.213450 3.225990 4.638164 4.965830 4.635623 1.405967 3.768514 2.454670 3.682871 5.550731 0.000000 5.757961 5.106501 5.352424 2.686181 3.372577 3.360455 3.482582 4.094504 3.479572 3.778840 1.410094 3.690562 2.448670 4.720365 5.145413 0.000000 8.407146 7.216791 7.132909 3.783821 4.760467 4.764967 6.192201 6.824223 6.191064 2.465177 3.748835 1.412442 2.625705 7.199113 2.856387 5.019075 0.000000 8.041433 6.846229 7.375001 3.788370 4.817538 4.815022 5.671872 6.430714 5.674010 3.728853 2.478373 2.612711 1.411314 6.794792 5.007859 2.849418 3.303123 0.000000 7.822885 6.964652 6.164375 3.907426 4.513387 4.523256 5.996308 6.382817 5.993186 2.433306 4.753477 2.813611 4.266374 6.834649 1.417422 6.163466 2.458844 5.393308 0.000000 6.993679 6.152052 6.767155 3.939543 4.666575 4.655609 4.817073 5.480419 4.816549 4.755016 2.446858 4.265957 2.809006 5.925756 6.160345 1.418410 5.397730 2.451547 6.988480 0.000000 8.679202 7.584774 7.202074 4.345938 5.147053 5.153677 6.656232 7.184008 6.653615 2.820875 4.745370 2.432521 3.858757 7.559132 2.462202 6.111006 1.414242 4.696040 1.417734 6.667556 0.000000 8.036531 6.942416 7.655758 4.369390 5.261272 5.254587 5.760428 6.501885 5.762237 4.738528 2.841417 3.853809 2.434249 6.855784 6.106552 2.462559 4.698138 1.413580 6.667376 1.415059 6.074132 0.000000 1.498420 2.749666 4.216729 6.309292 4.883264 6.543977 3.829226 4.244901 5.780072 7.359439 7.055863 8.397309 8.233979 2.466096 7.641264 7.043450 9.553393 9.240651 8.892464 8.194311 9.766822 9.216295 0.000000 2.495120 3.318933 4.491509 6.750937 5.268131 7.007985 4.571596 4.954564 6.477252 7.552573 7.714210 8.682826 8.769686 3.237936 7.560648 7.949545 9.697927 9.882722 8.702782 9.160900 9.697717 10.053358 1.530990 0.000000 4.025890 2.615355 4.043206 2.202433 1.103692 3.517603 2.186318 3.527156 3.973870 2.816602 2.763672 3.503266 3.473487 2.684558 3.550342 3.486765 4.621910 4.576846 4.648365 4.578904 5.094452 5.035511 5.040713 5.405054 0.000000 3.682627 3.194816 2.709089 2.175690 1.105214 2.826998 2.158586 2.814660 3.359810 2.676947 3.514490 3.923902 4.311161 2.763561 2.836690 4.419622 4.960679 5.643284 4.142190 5.722310 5.037697 6.236174 4.817036 4.892139 1.787587 0.000000 5.181095 5.492564 2.739067 2.173445 2.838642 1.105575 3.394821 2.844787 2.165713 2.667560 3.505667 3.907551 4.296379 4.652360 2.831700 4.410421 4.940681 5.626178 4.130056 5.709870 5.019121 6.220598 6.577595 6.815940 3.850031 2.662724 0.000000 6.132338 6.269318 4.048952 2.195467 3.512696 1.106117 3.976545 3.530736 2.188125 2.822967 2.741382 3.498968 3.456921 5.466777 3.569014 3.450516 4.619590 4.554436 4.663244 4.542285 5.100165 5.005141 7.606000 8.108971 4.358221 3.842110 1.783470 0.000000 3.022384 2.802619 3.430668 2.853985 2.172245 3.333524 1.110930 2.165211 2.754107 4.287167 3.000257 4.965370 4.340306 2.098271 5.243604 2.748931 6.335202 5.214837 6.550954 3.977986 7.013030 5.059555 4.309850 5.290271 2.507127 3.069975 4.025997 4.141723 0.000000 2.604142 4.074175 2.163586 4.042783 3.516076 3.514723 2.172117 1.114732 2.169961 5.464529 4.687368 6.478305 6.089742 2.850197 6.074552 4.513064 7.825510 7.103742 7.490589 5.803315 8.257203 6.975023 4.010333 4.965336 4.337615 3.835109 3.863439 4.338392 2.427253 0.000000 4.658255 5.218189 3.424895 2.922719 3.406836 2.190927 2.816817 2.178443 1.106091 4.350272 3.080674 5.034290 4.415991 4.231716 5.295042 2.821220 6.399463 5.287699 6.601853 4.041588 7.070145 5.127645 6.130310 7.025986 4.233483 4.062310 3.087719 2.505323 2.583759 2.420129 0.000000 4.854824 5.902683 2.686005 3.549042 3.974153 2.178035 3.490745 2.178517 1.109270 4.706165 4.285236 5.688334 5.478584 4.764860 5.234648 4.429055 6.922295 6.542862 6.548770 5.687876 7.284405 6.625754 6.316650 6.964663 5.020124 4.178636 2.469647 2.523607 3.770428 2.529841 1.769062 0.000000 5.974512 5.596623 4.074962 2.935019 3.159168 3.176970 4.412619 4.547547 4.411463 2.182594 4.320848 3.454444 4.529386 5.211261 1.096420 5.604514 3.952762 5.909335 2.183168 6.766617 3.453735 6.896785 7.084593 6.884469 3.691230 2.461784 2.472860 3.721202 5.203983 5.657914 5.247433 4.895889 0.000000 5.065473 4.761095 4.840396 3.000468 3.376935 3.356712 2.993714 3.445591 2.982128 4.360303 2.191960 4.554889 3.455709 4.204975 5.631203 1.094217 5.935651 3.943104 6.792989 2.166527 6.919864 3.441036 6.365143 7.397405 3.652353 4.412082 4.403889 3.607439 2.111274 3.649351 2.165584 3.902202 5.900581 0.000000 3.787306 5.211163 1.026040 4.187454 3.872174 3.205385 3.394920 2.106175 2.603262 5.095782 5.438945 6.411360 6.583428 4.071105 5.116131 5.874687 7.522590 7.860447 6.447151 7.275068 7.527145 8.155131 5.039787 5.264784 4.921227 3.499684 2.742311 4.031171 4.230729 2.609576 3.613394 2.376643 4.348776 5.359302 0.000000 2.297903 3.908079 1.026059 4.454537 3.533523 4.026066 2.801390 2.093126 3.384836 5.421290 5.666859 6.730309 6.854020 2.828577 5.468917 6.030663 7.865993 8.113886 6.811562 7.429194 7.890485 8.358136 3.406778 3.572524 4.368778 3.109730 3.710050 5.052109 3.764691 2.435104 4.222192 3.595833 4.695352 5.454685 1.699217 0.000000 9.272241 7.963413 8.121766 4.633637 5.634542 5.637600 7.011800 7.703593 7.011480 3.463003 4.284623 2.188724 2.947725 8.015829 3.952383 5.391762 1.096002 3.135671 3.452015 5.489129 2.182414 4.539098 10.404254 10.609287 5.391874 5.942119 5.920464 5.385365 7.025352 8.657606 7.091280 7.756479 5.048743 6.400138 8.521744 8.859906 0.000000 9.005876 7.693761 8.282851 4.627555 5.663909 5.663285 6.648268 7.424893 6.651032 4.251571 3.472929 2.920786 2.184689 7.725250 5.371595 3.945391 3.120029 1.095973 5.475005 3.445987 4.525984 2.182024 10.172242 10.735363 5.352595 6.395282 6.376431 5.334355 6.250690 8.145999 6.322248 7.486174 6.370334 5.039040 8.751480 9.026806 2.598250 0.000000 8.327297 7.563111 6.579855 4.818662 5.269950 5.281372 6.712300 7.011362 6.709175 3.427514 5.791489 3.909498 5.360640 7.438204 2.180498 7.197926 3.447139 6.483137 1.095923 8.067570 2.178851 7.763212 9.318587 8.960849 5.438343 4.711231 4.702678 5.458520 7.375512 8.126010 7.420949 7.168496 2.510759 7.771084 6.794131 7.158417 4.351024 6.525220 0.000000 7.298195 6.577256 7.312442 4.851961 5.441222 5.428274 5.326087 5.927883 5.325114 5.794228 3.436915 5.360285 3.904895 6.336530 7.194475 2.178659 6.487457 3.442014 8.067291 1.095894 7.763374 2.177518 8.439522 9.539161 5.360786 6.525180 6.513943 5.321770 4.353819 6.055885 4.405495 6.130500 7.742845 2.482412 7.810052 7.920235 6.539240 4.348314 9.141104 0.000000 9.709770 8.551409 8.231931 5.441100 6.210903 6.217218 7.732357 8.266587 7.729617 3.916746 5.779919 3.429009 4.784920 8.586638 3.450376 7.118773 2.178465 5.442665 2.178583 7.573476 1.095945 6.850960 10.752999 10.611442 6.103151 6.058166 6.038466 6.108846 8.090735 9.345149 8.146481 8.326881 4.351832 7.966304 8.531348 8.901053 2.512417 5.082995 2.500990 8.664643 0.000000 8.999265 7.846251 8.725677 5.463987 6.328191 6.321586 6.783444 7.535755 6.786106 5.769748 3.937164 4.775723 3.430686 7.821482 7.112284 3.451835 5.439330 2.179369 7.570624 2.178327 6.847291 1.095816 10.133938 11.014642 6.041433 7.310371 7.294113 6.011222 6.020406 7.947161 6.084686 7.616389 7.942822 4.336553 9.220225 9.416294 5.089466 2.514506 8.661675 2.503392 7.525286 0.000000 2.121944 2.422374 4.983166 6.500790 5.041497 6.950438 4.045157 4.775801 6.245391 7.541890 7.056687 8.440170 8.175644 2.576576 7.937047 6.951562 9.584957 9.066957 9.141830 7.976530 9.894474 8.970774 1.103940 2.187063 4.974757 5.133251 7.104431 7.990079 4.318287 4.550537 6.455727 6.909887 7.505931 6.317300 5.879273 4.289334 10.359421 9.978441 9.632873 8.166872 10.866420 9.823474 0.000000 2.057755 3.741349 4.582187 7.017309 5.691020 7.067088 4.467411 4.594384 6.108021 8.164917 7.731052 9.222514 8.988008 3.287614 8.473392 7.593765 10.428868 9.971566 9.769737 8.732597 10.667148 9.850121 1.101971 2.199338 5.953086 5.657661 7.117066 8.091402 4.857239 4.115002 6.407605 6.503479 7.877352 6.801030 5.261504 3.736588 11.283483 10.946226 10.195257 8.878743 11.675059 10.750055 1.810558 0.000000 3.448944 4.112389 5.569622 7.817106 6.310986 8.110062 5.608853 6.019201 7.553033 8.594107 8.733790 9.692655 9.769044 4.205822 8.580535 8.923432 10.677375 10.843428 9.674871 10.086735 10.660446 10.982594 2.169191 1.105960 6.360374 5.947739 7.919262 9.210540 6.253667 5.948063 8.065237 8.025450 7.906676 8.357404 6.304367 4.623035 11.569528 11.683290 9.894544 10.418463 11.544259 11.913279 2.542872 2.546504 0.000000 2.743861 4.020075 4.064712 6.801615 5.424960 6.840406 4.749822 4.810622 6.295896 7.573498 7.911740 8.809964 8.991617 3.658722 7.454981 8.224020 9.812590 10.187007 8.611487 9.515225 9.714066 10.417229 2.187901 1.104230 5.754120 4.903282 6.512708 7.928267 5.591938 4.846674 6.967390 6.629703 6.658691 7.652991 4.684231 3.073441 10.782386 11.045052 8.788908 9.932883 10.625317 11.421843 3.108438 2.551355 1.788581 0.000000 2.792255 2.848371 4.527359 6.287496 4.761649 6.736711 4.365722 4.991533 6.437584 6.924588 7.268493 8.012408 8.197708 3.045844 6.873057 7.641459 8.939154 9.318215 7.928257 8.830881 8.892325 9.598701 2.179944 1.102500 4.758482 4.318681 6.520664 7.840569 5.134471 5.219923 7.015185 7.035720 6.250672 7.228456 5.382548 3.740726 9.838218 10.103839 8.169210 9.301668 9.764891 10.561481 2.514552 3.110334 1.788404 1.796598 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C21H23NO2</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="4.102559"
                                 y3="0.372379"
                                 z3="-0.136125">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.795303"
                                 y3="0.351779"
                                 z3="-2.062413">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="2.508528"
                                 y3="-0.939814"
                                 z3="1.910566">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.79137"
                                 y3="-0.146681"
                                 z3="0.499668">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.52347"
                                 y3="-0.333513"
                                 z3="-0.32871">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.458577"
                                 y3="-0.237532"
                                 z3="2.02814">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.68063"
                                 y3="0.594045"
                                 z3="0.127801">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.001061"
                                 y3="0.426369"
                                 z3="1.640515">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.710661"
                                 y3="0.67297"
                                 z3="2.461294">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.792716"
                                 y3="-1.249677"
                                 z3="0.118917">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.586141"
                                 y3="1.123797"
                                 z3="0.121947">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.996635"
                                 y3="-0.698024"
                                 z3="-0.402551">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.87022"
                                 y3="0.769985"
                                 z3="-0.402912">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.872137"
                                 y3="0.416505"
                                 z3="-0.814343">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.639764"
                                 y3="-2.642734"
                                 z3="0.231806">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.24088"
                                 y3="2.487188"
                                 z3="0.223545">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.05713"
                                 y3="-1.536054"
                                 z3="-0.812489">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.789277"
                                 y3="1.75618"
                                 z3="-0.820717">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-2.701844"
                                 y3="-3.487136"
                                 z3="-0.178141">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-2.162244"
                                 y3="3.480457"
                                 z3="-0.196445">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-3.901444"
                                 y3="-2.936862"
                                 z3="-0.695951">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-3.42786"
                                 y3="3.118747"
                                 z3="-0.715842">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="5.326144"
                                 y3="0.249766"
                                 z3="-0.992319">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="5.622563"
                                 y3="-1.217351"
                                 z3="-1.314246">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.319952"
                                 y3="-0.173662"
                                 z3="-1.401633">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.862558"
                                 y3="-1.377054"
                                 z3="-0.196272">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.18737"
                                 y3="-1.286316"
                                 z3="2.249033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.366296"
                                 y3="0.001387"
                                 z3="2.61334">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.364187"
                                 y3="1.647121"
                                 z3="-0.0305">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.741876"
                                 y3="1.211132"
                                 z3="1.919742">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.42389"
                                 y3="1.737698"
                                 z3="2.37438">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="0.928847"
                                 y3="0.50212"
                                 z3="3.535391">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-0.714736"
                                 y3="-3.077884"
                                 z3="0.628168">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-0.274221"
                                 y3="2.80623"
                                 z3="0.624912">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="2.473622"
                                 y3="-1.190397"
                                 z3="2.904924">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="3.4435"
                                 y3="-1.085074"
                                 z3="1.513672">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-4.985767"
                                 y3="-1.115328"
                                 z3="-1.214784">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-4.769575"
                                 y3="1.473904"
                                 z3="-1.221334">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-2.595751"
                                 y3="-4.574835"
                                 z3="-0.096285">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-1.88938"
                                 y3="4.538911"
                                 z3="-0.117683">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-4.712416"
                                 y3="-3.604326"
                                 z3="-1.008859">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-4.128152"
                                 y3="3.898194"
                                 z3="-1.036569">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="5.164287"
                                 y3="0.835317"
                                 z3="-1.914065">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="6.117565"
                                 y3="0.71109"
                                 z3="-0.379807">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="6.562593"
                                 y3="-1.288471"
                                 z3="-1.892549">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="5.742544"
                                 y3="-1.812523"
                                 z3="-0.391913">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="4.812266"
                                 y3="-1.654464"
                                 z3="-1.920758">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a23" order="S"/>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a36" order="S"/>
                           <bond atomRefs2="a3 a35" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a26" order="S"/>
                           <bond atomRefs2="a5 a25" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a28" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a7 a29" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a30" order="S"/>
                           <bond atomRefs2="a9 a32" order="S"/>
                           <bond atomRefs2="a9 a31" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a37" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a38" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a39" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a40" order="S"/>
                           <bond atomRefs2="a21 a41" order="S"/>
                           <bond atomRefs2="a22 a42" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a23 a43" order="S"/>
                           <bond atomRefs2="a23 a44" order="S"/>
                           <bond atomRefs2="a24 a45" order="S"/>
                           <bond atomRefs2="a24 a46" order="S"/>
                           <bond atomRefs2="a24 a47" order="S"/>
                        </bondArray>
                        <formula concise="C21H23NO2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">298.2301999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C21H23NO2/c1-2-24-20(23)16-13-21(12-11-19(16)22)17-9-5-3-7-14(17)15-8-4-6-10-18(15)21/h3-10,16,19H,2,11-13,22H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,23,21,22,19,20,17,18,15,16,9,6,5,12,13,7,10,11,8,14,4,3,2,1/E:(3,4)(5,6)(7,8)(9,10)(14,15)(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.3,15.3,17.3,18.3,20.3,23.1/rA:47OO1NCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s3s7;s6s8;s4;s4;s10;s11s12;s1s2s7;s10;s11;s12;s13;s15;s16;s17s19;s18s20;s1;s23;s5;s5;s6;s6;s7;s8;s9;s9;s15;s16;s3;s3;s17;s18;s19;s20;s21;s22;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3705685 0.1542399 0.1327718</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= 18145 NPrTT= 92379 LenC2= 15871 LenP2D= 49978.</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= 286 RedAO= T EigKep= 2.03D-04 NBF= 286</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286</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= 280 281 281 281 281 MxSgAt= 47 MxSgA2= 47.</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">-1017.48280420074</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1017.49491232375</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.012108123017</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1017.73996019681</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.245047873059</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1016.85449439837</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.885465798439</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1017.82810332271</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.973608924339</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1017.90491125622</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.076807933510</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1017.90868136855</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003770112324</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1017.90899348063</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000312112087</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1017.90902511342</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000031632781</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1017.90903071014</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005596723</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1017.90927759651</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000246886369</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1017.90927819695</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000600440</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1017.90927793208</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000264864</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1017.90927843743</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000505346</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1017.90927847138</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000033950</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1017.90927847363</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002250</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1017.90927847395</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000326</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1017.90927847396</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000005</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1017.90927847397</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000012</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1017.90927847</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">1.012693557581e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.449020115814e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.378636853826e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=854290109.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      267940 IEndB=      267940 NGot=   939524096 MDV=    97053796</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=    97053796 LenY=    96971559</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  41041 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    47.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     48 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=11111111111111111111111111111111111111111111111</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= 939523336 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Keep J ints in memory in canonical form, NReq=854035979.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 1 NMatS0= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">141 vectors produced by pass 0 Test12= 1.72D-14 1.00D-09 XBig12= 6.10D+02 1.79D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 141 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">141 vectors produced by pass 1 Test12= 1.72D-14 1.00D-09 XBig12= 1.11D+02 3.35D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">141 vectors produced by pass 2 Test12= 1.72D-14 1.00D-09 XBig12= 4.30D-01 6.26D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">141 vectors produced by pass 3 Test12= 1.72D-14 1.00D-09 XBig12= 1.94D-04 1.50D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">89 vectors produced by pass 4 Test12= 1.72D-14 1.00D-09 XBig12= 2.73D-08 1.19D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">7 vectors produced by pass 5 Test12= 1.72D-14 1.00D-09 XBig12= 5.29D-12 1.51D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 1.72D-14 1.00D-09 XBig12= 2.97D-15 5.70D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 6.75D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 662 with 144 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 237.55 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">273.936 1.780 274.834 28.602 -2.233 163.868</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">454.422 4.003 540.562 86.273 -7.786 296.523</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">PT6396.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-01-29T08:10:49.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="86">-18.80600 -18.75775 -13.96725 -10.02551 -9.95849 -9.92979 -9.91866 -9.91601 -9.90669 -9.90588 -9.90478 -9.90270 -9.90251 -9.90215 -9.90179 -9.90156 -9.90134 -9.90106 -9.90087 -9.89880 -9.89693 -9.89504 -9.89076 -9.89051 -1.00435 -0.92734 -0.81109 -0.80127 -0.76184 -0.74224 -0.71556 -0.70349 -0.68601 -0.67798 -0.66850 -0.64302 -0.64031 -0.59899 -0.57743 -0.56073 -0.55701 -0.52756 -0.52056 -0.51446 -0.49708 -0.48653 -0.45698 -0.44967 -0.44401 -0.43492 -0.42593 -0.42140 -0.41396 -0.40103 -0.39455 -0.39115 -0.38865 -0.38735 -0.38391 -0.37030 -0.36712 -0.36149 -0.35860 -0.35190 -0.34748 -0.33868 -0.33616 -0.32714 -0.32077 -0.31327 -0.31101 -0.30960 -0.30099 -0.29887 -0.29417 -0.29134 -0.27485 -0.26812 -0.26178 -0.25669 -0.24861 -0.22467 -0.22015 -0.21429 -0.19006 -0.17563</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="200">-0.05889 -0.04536 -0.03864 -0.02396 0.00443 0.04411 0.06802 0.07680 0.08433 0.09046 0.09984 0.10235 0.10429 0.11220 0.11602 0.12249 0.12410 0.13082 0.13281 0.13498 0.13661 0.13823 0.14232 0.14808 0.15693 0.16067 0.16230 0.16605 0.17093 0.17527 0.18359 0.18589 0.18986 0.19290 0.19638 0.19845 0.20491 0.21150 0.21710 0.22107 0.22931 0.23257 0.23418 0.23887 0.24151 0.24576 0.24985 0.26122 0.26250 0.26934 0.27166 0.28509 0.28589 0.28852 0.29326 0.30040 0.30172 0.30363 0.31340 0.31754 0.32241 0.33676 0.34330 0.34465 0.35324 0.35773 0.36356 0.36651 0.36894 0.37406 0.37796 0.38094 0.39205 0.39312 0.40271 0.40414 0.40786 0.41137 0.41468 0.42117 0.42576 0.43264 0.43776 0.43967 0.44954 0.45152 0.45497 0.46208 0.46959 0.47433 0.48111 0.49181 0.49361 0.50336 0.51704 0.52355 0.52449 0.52779 0.54225 0.55865 0.56526 0.56923 0.58543 0.60072 0.60853 0.61229 0.61350 0.61541 0.62306 0.65500 0.65892 0.68134 0.68859 0.69582 0.70257 0.70908 0.73125 0.73938 0.77279 0.78590 0.80367 0.81547 0.82792 0.82858 0.84476 0.86424 0.86970 0.88717 0.89948 0.90484 0.92034 0.92778 0.94088 0.95504 0.95908 0.96346 0.97179 0.97837 0.98634 1.00330 1.00718 1.01223 1.02162 1.03167 1.04661 1.07235 1.07436 1.08167 1.09414 1.11996 1.13293 1.14361 1.15467 1.16384 1.17234 1.19407 1.20836 1.21600 1.22762 1.23780 1.26357 1.27687 1.29730 1.30086 1.31046 1.32487 1.34699 1.36957 1.46198 1.47616 1.49577 1.50327 1.51693 1.57446 1.68583 1.75127 22.30587 22.44618 22.45805 22.48439 22.53340 22.57828 22.58799 22.60400 22.61030 22.63729 22.64529 22.65805 22.68590 22.69919 22.70414 22.71752 22.73265 22.75033 22.79161 22.82593 22.82877 31.50425 41.50684 41.56343</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="47">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="47">O O N 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</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="47">-0.283743 -0.232623 -0.648701 0.077845 -0.523066 -0.457732 -0.156464 -0.092347 -0.503486 0.335975 0.196309 0.123467 0.124183 0.188919 -0.448043 -0.367520 -0.401991 -0.408751 -0.254965 -0.290930 -0.239934 -0.234691 -0.256533 -0.665149 0.260385 0.242951 0.230021 0.223604 0.246228 0.221693 0.224712 0.208939 0.254858 0.219624 0.264638 0.291496 0.239153 0.240430 0.223451 0.223353 0.224538 0.226077 0.237194 0.221582 0.219411 0.218376 0.257258</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="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="24">O O N 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="24">-0.283743 -0.232623 -0.092566 0.077845 -0.019730 -0.004108 0.089764 0.129345 -0.069835 0.335975 0.196309 0.123467 0.124183 0.188919 -0.193186 -0.147896 -0.162837 -0.168321 -0.031514 -0.067577 -0.015396 -0.008614 0.202243 0.029896</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">9.56432992e-01 8.32275975e-02 8.92992145e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.73936051e+02 1.78018344e+00 2.74834494e+02 2.86024275e+01 -2.23278214e+00 1.63868418e+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">-6.2619 -4.6149 -0.0009 -0.0007 -0.0001 7.3511 13.5504 34.7388 47.6358</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="135">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="135">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="135">13.2110 34.6532 47.6246 71.3783 74.6220 92.2006 101.7360 133.8790 140.6897 161.8252 187.9770 200.7399 224.7550 236.9470 248.0861 270.0711 296.7289 308.3903 319.1171 326.1696 357.5354 385.0607 405.1378 412.1295 426.9966 428.5949 485.9458 508.8822 525.1686 548.6355 567.3053 575.1232 590.2487 616.9241 625.6221 660.1551 689.1628 712.3062 738.2676 743.8266 752.7401 756.1743 763.5009 768.3326 796.6177 813.9119 824.8204 832.6172 861.1725 872.5227 878.7574 917.0897 922.8059 934.6890 941.0033 948.9699 978.9548 981.9069 984.4980 996.6417 1003.8304 1014.8033 1025.5889 1033.0847 1052.1617 1081.2497 1083.0570 1095.8256 1101.4954 1109.6535 1127.8359 1145.2572 1154.1115 1160.1835 1161.8301 1170.1456 1178.7947 1197.4940 1217.0323 1239.8832 1242.3968 1257.8322 1267.7729 1278.3624 1288.5394 1305.5291 1312.7501 1325.9470 1339.9926 1345.6432 1354.3586 1364.6916 1372.1921 1377.5866 1391.3393 1401.8564 1434.8707 1441.2710 1444.8253 1454.9642 1456.3288 1464.4778 1468.5597 1475.2917 1482.2750 1484.6730 1585.6824 1593.3595 1614.1960 1618.8546 1623.3563 1639.9030 2904.2991 2973.4068 2977.0018 2991.7817 3000.0161 3010.2533 3029.7589 3035.6595 3061.0322 3078.0424 3084.0628 3094.0022 3117.4987 3118.3457 3121.3578 3125.6207 3131.1944 3139.2124 3144.8486 3158.6572 3160.8282 3441.4912 3566.7102</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="135">4.7372 4.3481 4.2984 3.7668 4.2871 3.9887 4.0581 3.6296 3.2961 4.8552 3.4192 3.1484 1.3931 4.2435 2.9103 3.5314 1.1049 3.4794 2.6136 2.5167 3.9723 2.7142 3.2405 6.0565 3.1612 3.3166 2.9531 5.2404 3.3782 3.4000 3.5844 3.4797 3.7100 6.6975 4.1458 2.3759 5.4861 2.8252 2.2712 2.1440 4.0763 1.5161 1.7323 2.2129 2.5733 1.4739 2.6987 2.9862 2.8780 1.4395 1.5496 2.5912 2.7751 2.5053 1.4631 1.4440 2.1103 1.3319 1.3175 6.8961 2.5673 3.0417 2.1459 2.1293 1.8703 2.4834 2.1181 2.1659 2.0186 1.8413 1.4963 3.0106 1.6780 1.7337 2.0467 1.1463 1.1803 2.5836 1.4766 1.6438 1.4188 1.9353 1.2742 1.1224 1.4534 1.8820 1.5172 1.2907 1.3991 1.5003 1.2706 1.4855 1.7201 4.6189 1.2334 4.0512 2.2506 2.5804 1.0895 1.2398 1.0946 1.0446 1.9623 1.1295 3.7601 1.0520 6.3446 7.0465 7.2655 6.9393 2.5537 1.6148 1.0826 1.0775 1.0667 1.0362 1.0602 1.0598 1.0590 1.0968 1.1020 1.1032 1.0982 1.1027 1.0859 1.1058 1.0849 1.0887 1.0894 1.0942 1.0941 1.1002 1.1001 1.0449 1.0964</array>
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            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
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                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C21H23N1O2)]</scalar>
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                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.953694 -0.0393222 0.8989146</array>
                  <array dataType="xsd:double"
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      </module>
   </module>
</module>
