<?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-KIMIK2064</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000180397</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">6-Oct-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-1.0631"
                        y3="-0.10377"
                        z3="0.21025"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-7.09693"
                        y3="0.55876"
                        z3="-0.54183"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-4.99987"
                        y3="0.70489"
                        z3="0.53367"/>
                  <atom elementType="C"
                        id="a4"
                        x3="5.33216"
                        y3="-0.31671"
                        z3="-0.20003"/>
                  <atom elementType="C"
                        id="a5"
                        x3="4.5262"
                        y3="-0.20188"
                        z3="1.11632"/>
                  <atom elementType="C"
                        id="a6"
                        x3="6.80169"
                        y3="-0.66279"
                        z3="0.12053"/>
                  <atom elementType="C"
                        id="a7"
                        x3="5.19706"
                        y3="0.95566"
                        z3="-1.0621"/>
                  <atom elementType="C"
                        id="a8"
                        x3="3.04354"
                        y3="-0.21569"
                        z3="0.87071"/>
                  <atom elementType="C"
                        id="a9"
                        x3="7.5954"
                        y3="-1.05862"
                        z3="-1.1221"/>
                  <atom elementType="C"
                        id="a10"
                        x3="5.7968"
                        y3="2.21396"
                        z3="-0.43997"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.31477"
                        y3="0.99001"
                        z3="0.84327"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.3729"
                        y3="-1.42705"
                        z3="0.66394"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.94384"
                        y3="0.98734"
                        z3="0.6184"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.99197"
                        y3="-1.45903"
                        z3="0.43499"/>
                  <atom elementType="C"
                        id="a15"
                        x3="0.29363"
                        y3="-0.24789"
                        z3="0.41631"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.84915"
                        y3="-1.31389"
                        z3="-0.02748"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.25187"
                        y3="-0.8171"
                        z3="-0.18824"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-4.11238"
                        y3="-1.37787"
                        z3="-1.15163"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.7313"
                        y3="0.22541"
                        z3="0.62609"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-5.41583"
                        y3="-0.91574"
                        z3="-1.26888"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-5.81217"
                        y3="0.13055"
                        z3="-0.40015"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-7.54291"
                        y3="1.64291"
                        z3="0.32752"/>
                  <atom elementType="H"
                        id="a23"
                        x3="4.89989"
                        y3="-1.16322"
                        z3="-0.79232"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.82564"
                        y3="0.71903"
                        z3="1.65604"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.79905"
                        y3="-1.03473"
                        z3="1.7959"/>
                  <atom elementType="H"
                        id="a26"
                        x3="7.29058"
                        y3="0.19637"
                        z3="0.6194"/>
                  <atom elementType="H"
                        id="a27"
                        x3="6.83417"
                        y3="-1.49329"
                        z3="0.85304"/>
                  <atom elementType="H"
                        id="a28"
                        x3="5.67112"
                        y3="0.77199"
                        z3="-2.0467"/>
                  <atom elementType="H"
                        id="a29"
                        x3="4.12172"
                        y3="1.1268"
                        z3="-1.27477"/>
                  <atom elementType="H"
                        id="a30"
                        x3="7.14412"
                        y3="-1.91496"
                        z3="-1.6355"/>
                  <atom elementType="H"
                        id="a31"
                        x3="7.64991"
                        y3="-0.2349"
                        z3="-1.84394"/>
                  <atom elementType="H"
                        id="a32"
                        x3="8.62335"
                        y3="-1.33485"
                        z3="-0.86241"/>
                  <atom elementType="H"
                        id="a33"
                        x3="5.62583"
                        y3="3.08785"
                        z3="-1.07823"/>
                  <atom elementType="H"
                        id="a34"
                        x3="6.87953"
                        y3="2.11581"
                        z3="-0.29877"/>
                  <atom elementType="H"
                        id="a35"
                        x3="5.35601"
                        y3="2.42951"
                        z3="0.53998"/>
                  <atom elementType="H"
                        id="a36"
                        x3="2.83272"
                        y3="1.93703"
                        z3="0.99687"/>
                  <atom elementType="H"
                        id="a37"
                        x3="2.92863"
                        y3="-2.36432"
                        z3="0.67952"/>
                  <atom elementType="H"
                        id="a38"
                        x3="0.36509"
                        y3="1.9075"
                        z3="0.59211"/>
                  <atom elementType="H"
                        id="a39"
                        x3="0.49606"
                        y3="-2.4096"
                        z3="0.27881"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-1.46006"
                        y3="-1.81058"
                        z3="-0.93422"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-1.74477"
                        y3="-1.97581"
                        z3="0.85316"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-3.75813"
                        y3="-2.17618"
                        z3="-1.80528"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-3.08125"
                        y3="0.70521"
                        z3="1.37192"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-6.11811"
                        y3="-1.31899"
                        z3="-1.99236"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-7.47991"
                        y3="1.3300"
                        z3="1.37433"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-6.93431"
                        y3="2.53547"
                        z3="0.15125"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-8.57817"
                        y3="1.77547"
                        z3="-0.0040"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a2 a22" order="S"/>
                  <bond atomRefs2="a2 a21" order="S"/>
                  <bond atomRefs2="a3 a21" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a23" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a25" order="S"/>
                  <bond atomRefs2="a5 a24" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a6 a26" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a29" order="S"/>
                  <bond atomRefs2="a7 a28" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a31" order="S"/>
                  <bond atomRefs2="a9 a30" order="S"/>
                  <bond atomRefs2="a9 a32" order="S"/>
                  <bond atomRefs2="a10 a34" order="S"/>
                  <bond atomRefs2="a10 a35" order="S"/>
                  <bond atomRefs2="a10 a33" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a36" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a37" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a38" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a39" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a41" order="S"/>
                  <bond atomRefs2="a16 a40" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a42" order="S"/>
                  <bond atomRefs2="a19 a43" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a44" order="S"/>
                  <bond atomRefs2="a22 a47" order="S"/>
                  <bond atomRefs2="a22 a46" order="S"/>
                  <bond atomRefs2="a22 a45" order="S"/>
               </bondArray>
               <formula concise="C 19 H 25 N 1 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">274.2087999999998</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/C19H25NO2/c1-4-15(5-2)12-16-6-9-18(10-7-16)22-14-17-8-11-19(21-3)20-13-17/h6-11,13,15H,4-5,12,14H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,22,6,7,11,12,18,13,14,20,5,19,16,4,8,17,15,21,3,2,1/E:(1,2)(4,5)(6,7)(9,10)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,13.3,16.3,17.3,18.3,19.3,20.2/rA:47OON2CCCCC3CCC3C3C3C3C3CC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s5;s6;s7;s8;s8;s11;s12;s1s13s14;s1;s16;s17;s3s17;s18;s2s3s20;s2;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s10;s10;s10;s11;s12;s13;s14;s16;s16;s18;s19;s20;s22;s22;s22;/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-23006.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=000180397.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p 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">000180397</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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="47">0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</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="48">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="48">1 1 2 2 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 16 16 16 17 17 18 18 19 20 20 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="48">15 16 21 22 19 21 5 6 7 23 8 24 25 9 26 27 10 28 29 11 12 30 31 32 33 34 35 13 36 14 37 15 38 15 39 17 40 41 18 19 20 42 43 21 44 45 46 47</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="48">1.3798 1.4625 1.3616 1.4595 1.3593 1.3644 1.5478 1.5434 1.5428 1.1199 1.5029 1.1086 1.109 1.5267 1.1073 1.1079 1.5265 1.1081 1.1094 1.4091 1.4 1.0957 1.0966 1.0956 1.0956 1.0963 1.0959 1.3893 1.0903 1.4001 1.0898 1.4105 1.0874 1.3982 1.0835 1.4968 1.1047 1.1066 1.4082 1.4071 1.3879 1.0909 1.0996 1.4165 1.0859 1.0944 1.0946 1.0951</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="48">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="84">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="84">15 21 19 5 5 5 6 6 7 4 4 4 8 8 24 4 4 4 9 9 26 4 4 4 10 10 28 5 5 11 6 6 6 30 30 31 7 7 7 33 33 34 8 8 13 8 8 14 11 11 15 12 12 15 1 1 13 1 1 1 17 17 40 16 16 18 17 17 20 3 3 17 18 18 21 2 2 3 2 2 2 45 45 46</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="84">1 2 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 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="84">16 22 21 6 7 23 7 23 23 8 24 25 24 25 25 9 26 27 26 27 27 10 28 29 28 29 29 11 12 12 30 31 32 31 32 32 33 34 35 34 35 35 13 36 36 14 37 37 15 38 38 15 39 39 13 14 14 17 40 41 40 41 41 18 19 19 20 42 42 17 43 43 21 44 44 3 20 20 45 46 47 46 47 47</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="84">117.7964 117.3845 116.9782 109.6213 111.619 107.7508 112.6037 107.931 107.1002 111.9651 109.5746 109.7143 110.7108 109.6305 105.0133 112.5873 109.876 109.4716 109.7756 109.1821 105.714 114.6887 108.8036 108.6145 109.3104 109.3767 105.6588 120.3666 120.3095 119.3238 111.709 111.5226 111.1134 107.4038 107.4834 107.3836 111.0252 111.5134 111.6258 107.492 107.535 107.437 120.7884 119.6555 119.5558 121.09 119.8545 119.0555 118.6714 121.8377 119.4907 118.3601 119.6721 121.9677 112.5315 125.7024 121.7659 104.2724 108.4311 108.3543 113.0275 111.8644 110.5515 120.9297 120.2041 118.8661 119.9398 120.1916 119.8685 122.6825 116.3551 120.959 117.1874 122.6839 120.1275 120.0369 115.6253 124.3378 109.8633 109.8714 101.4482 110.8044 112.2461 112.2203</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="84">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="111">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="111">16 16 15 15 15 22 22 21 21 21 21 21 19 19 6 6 6 7 7 7 23 23 23 5 5 5 7 7 7 23 23 23 5 5 5 6 6 6 23 23 23 4 4 24 24 25 25 4 4 4 26 26 26 27 27 27 4 4 4 28 28 28 29 29 29 5 5 12 12 5 5 11 11 8 8 36 36 8 8 37 37 11 11 38 38 12 12 39 39 1 1 40 40 41 41 16 16 19 19 16 16 18 18 17 17 42 42 18 18 44 44</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="111">1 1 1 1 1 2 2 2 2 2 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 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="111">15 15 16 16 16 21 21 22 22 22 19 19 21 21 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 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="111">13 14 17 40 41 3 20 45 46 47 17 43 2 20 8 24 25 8 24 25 8 24 25 9 26 27 9 26 27 9 26 27 10 28 29 10 28 29 10 28 29 11 12 11 12 11 12 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 13 36 13 36 14 37 14 37 15 38 15 38 15 39 15 39 1 14 1 14 1 13 1 13 18 19 18 19 18 19 20 42 20 42 3 43 3 43 21 44 21 44 2 3 2 3</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="111">179.309 -0.8248 179.2049 -60.1159 59.9125 0.4787 -179.5463 -61.3783 60.7712 179.6834 -0.1786 179.1546 179.7085 -0.2642 -165.4601 71.3008 -43.5002 69.0745 -54.1647 -168.9657 -48.2462 -171.4854 73.7136 168.8365 -68.4765 47.1995 -66.2655 56.4215 172.0974 51.7358 174.4228 -69.9013 64.9915 -172.2564 -57.7025 -58.8063 63.9457 178.4997 -177.2958 -54.5438 60.0102 -99.1426 80.7188 23.4528 -156.6859 138.8496 -41.2891 -57.8641 62.3396 -177.8883 179.3926 -60.4037 59.3684 63.9372 -175.8591 -56.087 -177.2865 62.8697 -57.3129 60.235 -59.6087 -179.7913 -55.0046 -174.8483 64.969 -179.9311 0.278 0.2062 -179.5847 179.9377 -0.0984 -0.1995 179.7644 -0.0597 -179.8992 179.7314 -0.1081 0.0461 -179.9343 -179.9181 0.1015 179.7737 -0.0985 -0.3829 179.7448 -179.7494 0.1053 0.2305 -179.9148 140.605 -39.3108 23.0498 -156.866 -102.5111 77.5731 178.9877 -0.8976 -1.0954 179.0193 -179.2291 1.4676 0.8534 -178.4499 0.6798 -179.7038 -179.4345 0.1818 -179.9643 0.0095 0.409 -179.6172</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="111">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">253</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= 16653 NPrTT= 83973 LenC2= 12597 LenP2D= 39111.</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= 270 RedAO= T EigKep= 6.64D-04 NBF= 270</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270</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 17 out of a maximum of 253</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">0.00028 0.00083 0.00264 0.00328 0.00375 0.00421 0.00478 0.00742 0.00909 0.01455 0.01511 0.01669 0.01982 0.02022 0.02040 0.02045 0.02062 0.02067 0.02091 0.02095 0.02104 0.02107 0.02132 0.02143 0.02170 0.02199 0.02300 0.03158 0.03338 0.03464 0.03708 0.04127 0.04703 0.04787 0.04865 0.05201 0.05420 0.05483 0.05495 0.05563 0.05576 0.06515 0.07430 0.08643 0.08851 0.09486 0.10092 0.10619 0.11416 0.12467 0.12505 0.12990 0.13936 0.15549 0.15927 0.15977 0.15987 0.15999 0.16000 0.16000 0.16000 0.16004 0.16011 0.16018 0.16036 0.16052 0.16072 0.16200 0.16454 0.17753 0.18099 0.21526 0.22054 0.22295 0.22524 0.22900 0.23115 0.23569 0.23692 0.24060 0.24575 0.24684 0.24712 0.25166 0.25472 0.26571 0.27663 0.28145 0.29077 0.29685 0.29878 0.30401 0.31591 0.32148 0.32723 0.32771 0.32822 0.32838 0.32910 0.32957 0.32983 0.33151 0.33687 0.34105 0.34128 0.34150 0.34160 0.34226 0.34254 0.34269 0.34304 0.34489 0.34747 0.34785 0.34793 0.34893 0.35162 0.35294 0.35643 0.36183 0.38370 0.40517 0.41023 0.41704 0.43036 0.43895 0.45008 0.45375 0.45901 0.46493 0.48633 0.49469 0.50554 0.51762 0.54243</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.61979132D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00135810 0.00000088</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000055 0.00000001</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="243">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 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 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</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">0.000029 0.000006 0.006914 0.001358</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-3.879345e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="48">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="48">1 1 2 2 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 16 16 16 17 17 18 18 19 20 20 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="48">15 16 21 22 19 21 5 6 7 23 8 24 25 9 26 27 10 28 29 11 12 30 31 32 33 34 35 13 36 14 37 15 38 15 39 17 40 41 18 19 20 42 43 21 44 45 46 47</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="48">1.4087 1.4665 1.3887 1.4774 1.3684 1.354 1.5642 1.5533 1.5558 1.1128 1.5217 1.1073 1.109 1.544 1.1091 1.1097 1.5465 1.1077 1.1074 1.4211 1.4166 1.1068 1.1052 1.1057 1.1055 1.1056 1.1057 1.408 1.0969 1.4136 1.0975 1.4153 1.0944 1.4166 1.0941 1.5144 1.1109 1.1122 1.4231 1.4111 1.4032 1.0968 1.0929 1.4215 1.0924 1.1033 1.1033 1.1</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="48">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="84">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="84">15 21 19 5 5 5 6 6 7 4 4 4 8 8 24 4 4 4 9 9 26 4 4 4 10 10 28 5 5 11 6 6 6 30 30 31 7 7 7 33 33 34 8 8 13 8 8 14 11 11 15 12 12 15 1 1 13 1 1 1 17 17 40 16 16 18 17 17 20 3 3 17 18 18 21 2 2 3 2 2 2 45 45 46</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="84">1 2 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 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="84">16 22 21 6 7 23 7 23 23 8 24 25 24 25 25 9 26 27 26 27 27 10 28 29 28 29 29 11 12 12 30 31 32 31 32 32 33 34 35 34 35 35 13 36 36 14 37 37 15 38 38 15 39 39 13 14 14 17 40 41 40 41 41 18 19 19 20 42 42 17 43 43 21 44 44 3 20 20 45 46 47 46 47 47</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="84">117.3403 116.5681 117.8086 109.6954 112.5012 106.8705 113.4631 107.2948 106.6196 114.2261 109.0856 107.5255 109.9157 109.483 106.2809 114.4707 109.4932 108.2076 109.5168 108.8907 105.9033 115.4526 108.7969 108.3061 108.8429 109.0635 105.9638 121.6539 120.8066 117.5345 111.0122 111.8052 110.9846 107.6243 107.7228 107.5032 110.4371 111.8555 111.8354 107.5006 107.3462 107.6486 121.5863 119.3418 119.0715 121.9038 119.2688 118.826 119.7684 121.4803 118.7512 119.2719 119.3243 121.4034 115.403 124.6621 119.9349 108.7108 110.0121 109.2092 110.4254 110.6007 107.871 120.1239 122.388 117.4709 120.1654 120.2869 119.5475 123.3727 116.465 120.1571 117.5702 122.5281 119.9005 119.6171 116.7735 123.6091 110.6884 110.6839 104.2961 108.7172 111.2027 111.2249</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="84">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="110">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="110">16 16 15 15 15 22 22 21 21 21 21 21 19 19 6 6 6 7 7 7 23 23 23 5 5 5 7 7 7 23 23 23 5 5 5 6 6 6 23 23 23 4 4 24 24 25 25 4 4 4 26 26 26 27 27 27 4 4 4 28 28 28 29 29 29 5 5 12 12 5 5 11 11 8 8 36 36 8 8 37 37 11 11 38 38 12 12 39 39 1 1 40 40 41 41 16 16 19 19 16 16 18 18 17 17 42 42 18 18 44</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="110">1 1 1 1 1 2 2 2 2 2 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 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="110">15 15 16 16 16 21 21 22 22 22 19 19 21 21 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 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="110">13 14 17 40 41 3 20 45 46 47 17 43 2 20 8 24 25 8 24 25 8 24 25 9 26 27 9 26 27 9 26 27 10 28 29 10 28 29 10 28 29 11 12 11 12 11 12 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 13 36 13 36 14 37 14 37 15 38 15 38 15 39 15 39 1 14 1 14 1 13 1 13 18 19 18 19 18 19 20 42 20 42 3 43 3 43 21 44 21 44 2 3 2</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="110">-178.8132 1.1549 177.9618 -61.0079 57.205 0.198 -179.6181 -60.6168 59.9955 179.7013 0.1801 179.3529 179.6935 -0.5036 -169.9397 66.6282 -48.2289 62.7574 -60.6747 -175.5317 -53.9304 -177.3625 67.7805 175.4783 -61.1221 53.8663 -57.7596 65.64 -179.3717 59.7378 -176.8626 -61.8743 67.5337 -169.7933 -55.046 -57.7391 64.9339 179.6812 -175.6288 -52.9557 61.7916 -103.6136 75.5543 19.3694 -161.4627 135.7587 -45.0734 -55.1773 65.0219 -174.9517 -178.5642 -58.365 61.6614 66.0595 -173.7412 -53.7149 -178.4236 61.8916 -58.9467 58.9279 -60.757 178.4048 -56.2479 -175.9327 63.229 179.0556 -1.1614 -0.1384 179.6446 -179.0192 1.41 0.182 -179.3888 0.0344 179.9162 -179.7492 0.1326 -0.1203 -179.8731 179.4524 -0.3004 -179.998 0.0323 0.1169 -179.8527 -179.9573 0.0094 -0.2098 179.7569 161.852 -19.6931 41.0759 -140.4692 -78.2525 100.2024 177.9983 -2.1471 -0.5311 179.3234 -178.1669 2.6895 0.3268 -178.8167 0.2428 179.851 -179.6128 -0.0046 -179.8972 0.2947 0.4838</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="110">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-1.063095"
                                 y3="-0.103766"
                                 z3="0.210246">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-7.096926"
                                 y3="0.558763"
                                 z3="-0.541825">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-4.999869"
                                 y3="0.70489"
                                 z3="0.533668">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="5.332163"
                                 y3="-0.316714"
                                 z3="-0.20003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="4.5262"
                                 y3="-0.201882"
                                 z3="1.116317">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="6.801688"
                                 y3="-0.662793"
                                 z3="0.120532">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="5.197061"
                                 y3="0.955657"
                                 z3="-1.062103">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="3.043543"
                                 y3="-0.215692"
                                 z3="0.870712">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="7.595397"
                                 y3="-1.058617"
                                 z3="-1.122101">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="5.796795"
                                 y3="2.213965"
                                 z3="-0.439972">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.314774"
                                 y3="0.990014"
                                 z3="0.843265">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.3729"
                                 y3="-1.427046"
                                 z3="0.663939">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.943837"
                                 y3="0.987338"
                                 z3="0.618402">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.991973"
                                 y3="-1.459026"
                                 z3="0.434993">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.293634"
                                 y3="-0.24789"
                                 z3="0.416311">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.849146"
                                 y3="-1.313891"
                                 z3="-0.027482">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.251869"
                                 y3="-0.817098"
                                 z3="-0.188244">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.112381"
                                 y3="-1.377865"
                                 z3="-1.151628">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.7313"
                                 y3="0.225414"
                                 z3="0.626092">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-5.415827"
                                 y3="-0.915743"
                                 z3="-1.268882">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-5.812172"
                                 y3="0.130549"
                                 z3="-0.400146">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-7.542905"
                                 y3="1.642911"
                                 z3="0.327516">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.899887"
                                 y3="-1.163215"
                                 z3="-0.792318">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.82564"
                                 y3="0.719025"
                                 z3="1.656037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.799053"
                                 y3="-1.034727"
                                 z3="1.795899">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="7.290578"
                                 y3="0.196372"
                                 z3="0.619395">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="6.834167"
                                 y3="-1.493289"
                                 z3="0.853041">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="5.671124"
                                 y3="0.77199"
                                 z3="-2.046702">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.121725"
                                 y3="1.1268"
                                 z3="-1.274768">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="7.144124"
                                 y3="-1.914955"
                                 z3="-1.635503">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="7.649907"
                                 y3="-0.234904"
                                 z3="-1.843938">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="8.623348"
                                 y3="-1.334854"
                                 z3="-0.862409">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="5.625831"
                                 y3="3.087848"
                                 z3="-1.078233">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="6.879528"
                                 y3="2.115808"
                                 z3="-0.298765">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="5.356013"
                                 y3="2.42951"
                                 z3="0.539984">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="2.832719"
                                 y3="1.937031"
                                 z3="0.996872">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="2.928631"
                                 y3="-2.364317"
                                 z3="0.679521">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="0.365092"
                                 y3="1.907503"
                                 z3="0.592105">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="0.496059"
                                 y3="-2.4096"
                                 z3="0.278807">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-1.460056"
                                 y3="-1.81058"
                                 z3="-0.934223">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-1.744766"
                                 y3="-1.975813"
                                 z3="0.853155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-3.758132"
                                 y3="-2.176177"
                                 z3="-1.80528">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-3.081247"
                                 y3="0.705212"
                                 z3="1.371916">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-6.118111"
                                 y3="-1.318989"
                                 z3="-1.992359">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-7.479913"
                                 y3="1.329999"
                                 z3="1.374328">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-6.934308"
                                 y3="2.53547"
                                 z3="0.151251">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-8.578168"
                                 y3="1.775473"
                                 z3="-0.003996">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a2 a22" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a23" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a25" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a26" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a29" order="S"/>
                           <bond atomRefs2="a7 a28" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a31" order="S"/>
                           <bond atomRefs2="a9 a30" order="S"/>
                           <bond atomRefs2="a9 a32" order="S"/>
                           <bond atomRefs2="a10 a34" order="S"/>
                           <bond atomRefs2="a10 a35" order="S"/>
                           <bond atomRefs2="a10 a33" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a36" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a37" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a38" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a39" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a41" order="S"/>
                           <bond atomRefs2="a16 a40" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a42" order="S"/>
                           <bond atomRefs2="a19 a43" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a44" order="S"/>
                           <bond atomRefs2="a22 a47" order="S"/>
                           <bond atomRefs2="a22 a46" order="S"/>
                           <bond atomRefs2="a22 a45" order="S"/>
                        </bondArray>
                        <formula concise="C 19 H 25 N 1 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">274.2087999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C19H25NO2/c1-4-15(5-2)12-16-6-9-18(10-7-16)22-14-17-8-11-19(21-3)20-13-17/h6-11,13,15H,4-5,12,14H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,22,6,7,11,12,18,13,14,20,5,19,16,4,8,17,15,21,3,2,1/E:(1,2)(4,5)(6,7)(9,10)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,13.3,16.3,17.3,18.3,19.3,20.2/rA:47OON2CCCCC3CCC3C3C3C3C3CC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s5;s6;s7;s8;s8;s11;s12;s1s13s14;s1;s16;s17;s3s17;s18;s2s3s20;s2;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s10;s10;s10;s11;s12;s13;s14;s16;s16;s18;s19;s20;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1128">0.000000 6.116508 0.000000 4.031962 2.361289 0.000000 6.411942 12.464571 10.408308 0.000000 5.663110 11.765419 9.586851 1.547751 0.000000 7.885136 13.967906 11.887724 1.543384 2.526237 0.000000 6.475400 12.311390 10.324086 1.542838 2.556455 2.567651 0.000000 4.160916 10.267626 8.102934 2.528730 1.502925 3.858280 3.121774 0.000000 8.812285 14.792464 12.825453 2.553990 3.894160 1.526692 3.132557 5.039960 0.000000 7.269990 12.999927 10.945010 2.584142 3.142095 3.098340 1.526456 3.898913 3.796059 0.000000 3.606531 9.522844 7.326742 3.449730 2.526970 4.835960 3.455313 1.409108 5.995376 3.907585 0.000000 3.709848 9.750636 7.675926 3.276662 2.518407 4.526979 4.078281 1.399963 5.531741 5.118460 2.424400 0.000000 2.320533 8.135335 5.951017 4.650569 3.807294 6.106163 4.573294 2.433045 7.173460 5.116246 1.389258 2.805984 0.000000 2.471952 8.393803 6.371377 4.532701 3.812529 5.872449 5.074914 2.438169 6.796328 6.110871 2.813234 1.400142 2.453702 0.000000 1.379836 7.495938 5.379845 5.076553 4.290308 6.527970 5.260972 2.787385 7.505980 6.089231 2.408257 2.403139 1.410458 1.398169 0.000000 1.462461 5.595585 3.783837 7.252264 6.571901 8.676564 7.474645 5.094232 9.511191 8.430678 4.837810 4.279783 3.676081 2.882170 2.434095 0.000000 2.336315 4.099082 2.427573 8.598612 7.910672 10.059481 8.677022 6.412120 10.890069 9.546153 5.942826 5.721563 4.637954 4.337129 3.641439 1.496756 0.000000 3.574377 3.609695 2.822362 9.551492 9.008418 11.011204 9.597867 7.526470 11.712167 10.564065 7.134057 6.734803 5.855983 5.345875 4.811262 2.527851 1.408208 0.000000 2.720405 3.578071 1.359304 9.117167 8.283068 10.582454 9.115859 6.793593 11.532518 9.791600 6.098097 6.324027 4.736823 5.018283 4.058093 2.517761 1.407064 2.424049 0.000000 4.668340 2.351356 2.459402 10.817605 10.249033 12.298867 10.778603 8.753792 13.012836 11.670692 8.237431 8.041237 6.901368 6.652687 5.990313 3.797474 2.420790 1.387904 2.780431 0.000000 4.793873 1.361629 1.364446 11.155102 10.454286 12.649504 11.059937 8.953136 13.479549 11.794504 8.266317 8.399630 6.885869 7.037087 6.171765 4.234485 2.738264 2.393601 2.322109 1.416516 0.000000 6.712121 1.459462 2.718348 13.034025 12.234736 14.530191 12.833943 10.762079 15.445641 13.373957 9.892730 10.385615 8.516994 9.081724 8.061908 6.425542 4.972991 4.804316 4.077595 3.690482 2.410844 0.000000 6.138788 12.122354 10.161359 1.119925 2.169491 2.168078 2.156552 2.666361 2.717622 3.511970 3.740900 2.928473 4.718616 4.106773 4.849347 6.793903 8.181432 9.021982 8.856499 10.329681 10.797029 12.804353 0.000000 6.119191 12.124515 9.889416 2.185018 1.108617 2.858664 2.753586 2.160162 4.306926 2.751589 2.653014 3.406730 4.027043 4.575135 4.796970 7.177726 8.426577 9.600424 8.632825 10.775679 10.850679 12.473950 3.089139 0.000000 6.143758 12.227775 10.031868 2.187117 1.109014 2.637373 3.505455 2.146766 4.041638 4.067998 3.343461 2.705821 4.509760 4.065213 4.777151 6.899362 8.294669 9.392514 8.701915 10.665403 10.898559 12.714158 2.593365 1.759521 0.000000 8.369070 14.438838 12.301261 2.184057 2.836780 1.107268 2.790477 4.274373 2.168114 2.724762 5.043670 5.178902 6.395838 6.515119 7.013974 9.286221 10.621798 11.646554 11.021918 12.893995 13.142521 14.906706 3.091410 2.724649 3.017857 0.000000 8.044297 14.150333 12.040698 2.179290 2.657773 1.107857 3.513578 4.000175 2.160925 4.061004 5.156724 4.465764 6.395667 5.857232 6.672355 8.729687 10.162167 11.129193 10.706752 12.445821 12.811605 14.724542 2.560780 3.094078 2.289312 1.765745 0.000000 7.156149 12.858197 10.978748 2.170338 3.501995 2.834375 1.108109 4.048580 2.812265 2.162560 4.434471 4.802251 5.431059 5.747234 6.001999 8.061179 9.251966 10.056839 9.790207 11.241616 11.618463 13.453846 2.431729 3.798411 4.334780 3.172072 3.859102 0.000000 5.531900 11.256909 9.308702 2.168860 2.765191 3.511653 1.109443 2.750972 4.106793 2.164410 2.787444 3.652274 3.701691 4.405125 4.404975 6.569931 7.702543 8.607497 8.129930 9.753815 10.021965 11.785469 2.466265 3.041611 3.815753 3.807253 4.330102 1.767034 0.000000 8.604978 14.495617 12.611323 2.810366 4.166612 2.183765 3.515715 5.097389 1.095693 4.504728 6.156765 5.318841 7.207423 6.507210 7.342905 9.155649 10.553507 11.279694 11.312420 12.604967 13.174817 15.238788 2.512503 4.811180 4.248374 3.092526 2.542976 3.091680 4.303173 0.000000 8.952836 14.825468 12.905544 2.842721 4.303690 2.182134 2.836398 5.346801 1.096596 3.376700 6.097961 5.963007 7.247646 7.142835 7.695690 9.731173 11.042146 11.837950 11.655248 13.096092 13.544211 15.461660 3.087115 4.597422 4.692068 2.526485 3.085881 2.229469 3.824429 1.766871 0.000000 9.823103 15.837158 13.845636 3.508170 4.688881 2.176301 4.126228 5.948988 1.095641 4.556531 6.936313 6.434776 8.158448 7.741870 8.497103 10.505745 11.905602 12.739085 12.541427 14.051310 14.517070 16.481224 3.728074 4.998357 4.667109 2.513299 2.483755 3.815359 5.147270 1.767002 1.766600 0.000000 7.522520 12.982779 11.008279 3.528247 4.104578 4.109378 2.174935 4.623848 4.590674 1.095572 4.365336 5.831037 5.404792 6.666075 6.464761 8.738116 9.739314 10.713578 9.932480 11.746629 11.833568 13.322146 4.322069 3.705113 5.093115 3.743522 5.116318 2.510614 2.479248 5.257737 3.965333 5.347147 0.000000 8.262618 14.065018 11.991818 2.884658 3.593368 2.811137 2.181589 4.638788 3.356684 1.096305 4.838246 5.812771 6.111225 6.926842 7.033662 9.382227 10.547955 11.565258 10.817515 12.700676 12.846431 14.443768 3.861938 3.160808 4.317623 2.167075 3.788706 2.514234 3.088073 4.254871 2.916657 3.907131 1.767537 0.000000 6.908774 12.639054 10.498507 2.844281 2.818683 3.439223 2.182703 3.529021 4.465915 1.095930 3.378352 4.877228 4.642554 5.846074 5.728128 8.139373 9.228565 10.344474 9.351188 11.423452 11.441041 12.924626 3.858854 2.110125 3.726723 2.955631 4.203724 3.088302 2.552224 5.177302 4.247839 5.178090 1.767721 1.767203 0.000000 4.467773 10.142241 7.942428 3.571997 2.730768 4.824912 3.285207 2.166698 6.012242 3.305595 1.090277 3.411641 2.147797 3.903493 3.399689 5.791170 6.783210 7.989931 6.793633 9.017232 8.941430 10.401352 4.133511 2.426885 3.651884 4.800509 5.272511 4.321713 2.734659 6.352591 5.999400 6.906051 3.664958 4.252917 2.611186 0.000000 4.611311 10.514175 8.503083 3.277690 2.723810 4.267109 4.381924 2.160173 5.170048 5.517272 3.413967 1.089751 3.895733 2.151741 3.389949 4.942712 6.430045 7.341801 7.145925 8.690490 9.153779 11.217613 2.737664 3.749563 2.551977 5.058392 4.005248 4.978954 4.174999 4.830284 5.761310 5.988918 6.331721 6.052946 5.375168 4.314105 0.000000 2.496145 7.667243 5.498409 5.499674 4.694584 6.946839 5.195223 3.429239 8.000855 5.537373 2.169361 3.893028 1.087355 3.428000 2.163730 3.957792 4.595085 5.820826 4.428432 6.697239 6.503900 7.916845 5.648920 4.737185 5.455809 7.133798 7.313167 6.033794 4.266967 8.094980 7.974506 8.990399 5.644344 6.578367 5.018416 2.500778 4.982752 0.000000 2.784337 8.193780 6.322201 5.291253 4.670918 6.545024 5.934847 3.413687 7.361270 7.070488 3.896628 2.153200 3.443112 1.083474 2.175517 2.606603 4.098922 4.934404 4.993443 6.291053 6.834260 9.002786 4.700477 5.516369 4.765249 7.285093 6.429695 6.504752 5.297657 6.935851 7.772573 8.277094 7.640553 7.846119 6.863261 4.986863 2.465771 4.330437 0.000000 2.092989 6.127158 4.583947 6.993205 6.529003 8.407517 7.210106 5.107236 9.088563 8.312829 5.025150 4.170464 4.002211 2.830334 2.709496 1.104658 2.180386 2.696170 3.426135 4.069503 4.795220 7.107717 6.394380 7.253849 6.872551 9.111267 8.490531 7.665573 6.316680 8.633342 9.289874 10.094875 8.615401 9.239534 8.161522 6.016779 4.708648 4.414180 2.378372 0.000000 2.093458 6.084050 4.228940 7.344708 6.522354 8.677709 7.775004 5.101592 9.590700 8.723621 5.027533 4.158380 4.007987 2.816322 2.707697 1.106597 2.167600 3.159477 2.973764 4.370753 4.748823 6.854916 6.893425 7.146818 6.678022 9.295723 8.592492 8.423480 6.969217 9.230899 9.927988 10.528617 9.148586 9.614922 8.362177 6.023651 4.692731 4.427165 2.353581 1.817438 0.000000 3.952272 4.497084 3.913200 9.416363 9.003540 10.840151 9.516101 7.567511 11.428836 10.603492 7.343006 6.651901 6.163649 5.300625 5.007052 2.747423 2.172143 1.090897 3.417591 2.150435 3.393297 5.784355 8.775732 9.697631 9.353973 11.557769 10.942112 9.882350 8.560563 10.906707 11.572095 12.445798 10.784123 11.569379 10.477607 8.258926 7.135996 6.278923 4.743000 2.484664 3.340818 0.000000 2.465129 4.450790 2.093745 8.619792 7.665598 10.055337 8.632355 6.213881 11.105041 9.185799 5.429330 5.898769 4.104714 4.706684 3.634750 2.748302 2.186467 3.430849 1.099558 3.879636 3.305812 4.677226 8.477820 7.912002 8.081230 10.411530 10.169468 9.396564 7.685407 10.975794 11.242028 12.089318 9.353790 10.197941 8.651744 6.052523 6.783808 3.732407 4.867654 3.778326 3.040261 4.342252 0.000000 5.646364 2.566726 3.424524 11.632961 11.145095 13.107864 11.578968 9.661798 13.743560 12.524243 9.191616 8.897464 7.874410 7.514316 6.932490 4.699450 3.423751 2.175603 3.865014 1.085923 2.174834 4.023022 11.084252 11.714520 11.559246 13.744472 13.262284 11.973354 10.552301 13.280414 13.811430 14.784710 12.576805 13.550082 12.333675 9.982711 9.490795 7.689059 7.077773 4.801957 5.258756 2.517791 4.963696 0.000000 6.677299 2.100744 2.692227 13.013053 12.106196 14.474369 12.914410 10.648282 15.466177 13.429224 9.814964 10.255919 8.464538 8.968493 7.989716 6.376579 4.992796 5.005322 3.978953 4.036133 2.714553 1.094394 12.812881 12.323931 12.511701 14.833153 14.599164 13.600169 11.901975 15.279112 15.547270 16.474813 13.448629 14.477924 12.909921 10.337376 11.066549 7.905029 8.876987 7.171563 6.640175 6.021198 4.442817 4.495133 0.000000 6.437405 2.100993 2.690598 12.598598 11.822339 14.103454 12.293826 10.375164 15.021691 12.748878 9.402810 10.128598 8.042395 8.880453 7.749871 6.380313 4.991525 4.997495 3.977574 4.029074 2.710512 1.094587 12.434579 11.994175 12.374285 14.423520 14.362949 12.916570 11.236269 14.872828 14.978487 16.063859 12.632254 13.827534 12.296924 9.821814 11.025631 7.339614 8.926385 7.073460 6.911996 6.009636 4.436885 4.485320 1.801877 0.000000 7.749436 1.990910 3.773520 14.068155 13.299981 15.572431 13.840109 11.823452 16.458020 14.388256 10.954040 11.429267 9.574817 10.111493 9.109310 7.404354 5.926621 5.586041 5.127555 4.340850 3.242444 1.095099 13.817210 13.547467 13.787200 15.959301 15.778447 14.429898 12.779786 16.231806 16.455316 17.501519 14.304891 15.464252 13.960125 11.455836 12.247917 8.964077 9.996820 8.024501 7.842336 6.487905 5.766692 4.425061 1.817798 1.817683 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.9825483 0.0730242 0.0710486</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                        <scalar dataType="xsd:string" dictRef="x:label">45  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">46  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">47  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </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="270">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
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                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-125.6210 -123.0242 -134.5291</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.2131 0.8207 3.2123</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">2.1038 4.7006 -6.8044 -0.2131 0.8207 3.2123</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-120.2170 18.3278 -8.1363 -46.1400 44.5011 20.8284 -38.8636 2.3421 -3.6504 -14.3924</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-17585.0408 -1109.5950 -642.1063 -315.3523 -176.6750 70.0204 -44.4669 -45.6798 -38.4868 -3083.4900 -3163.0165 -286.6331 46.1955 17.4852 79.2538</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
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                                 z3="0.255411">
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                              </property>
                           </atom>
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                                 x3="-7.360633"
                                 y3="0.364581"
                                 z3="-0.422857">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
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                                 x3="-5.161952"
                                 y3="0.836238"
                                 z3="0.327933">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 x3="5.445912"
                                 y3="-0.401106"
                                 z3="-0.20357">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
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                                 x3="4.609498"
                                 y3="-0.339186"
                                 z3="1.11676">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="6.925207"
                                 y3="-0.738495"
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
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                                 x3="5.282868"
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                                 z3="-1.072268">
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                           </atom>
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                           </atom>
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                                 z3="-0.35002">
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                                 y3="-1.666499"
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                                 y3="0.699062"
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                                 x3="4.20309"
                                 y3="1.035614"
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                                 x3="7.938051"
                                 y3="-0.002469"
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                                 x3="2.939752"
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                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a2 a22" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a23" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a25" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a26" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a28" order="S"/>
                           <bond atomRefs2="a7 a29" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a30" order="S"/>
                           <bond atomRefs2="a9 a32" order="S"/>
                           <bond atomRefs2="a9 a31" order="S"/>
                           <bond atomRefs2="a10 a35" order="S"/>
                           <bond atomRefs2="a10 a34" order="S"/>
                           <bond atomRefs2="a10 a33" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a36" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a37" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a38" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a39" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a41" order="S"/>
                           <bond atomRefs2="a16 a40" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a42" order="S"/>
                           <bond atomRefs2="a19 a43" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a44" order="S"/>
                           <bond atomRefs2="a22 a45" order="S"/>
                           <bond atomRefs2="a22 a46" order="S"/>
                           <bond atomRefs2="a22 a47" order="S"/>
                        </bondArray>
                        <formula concise="C 19 H 25 N 1 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">274.2087999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C19H25NO2/c1-4-15(5-2)12-16-6-9-18(10-7-16)22-14-17-8-11-19(21-3)20-13-17/h6-11,13,15H,4-5,12,14H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,22,6,7,11,12,18,13,14,20,5,19,16,4,8,17,15,21,3,2,1/E:(1,2)(4,5)(6,7)(9,10)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,13.3,16.3,17.3,18.3,19.3,20.2/rA:47OON2CCCCC3CCC3C3C3C3C3CC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s5;s6;s7;s8;s8;s11;s12;s1s13s14;s1;s16;s17;s3s17;s18;s2s3s20;s2;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s10;s10;s10;s11;s12;s13;s14;s16;s16;s18;s19;s20;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1128">0.000000 6.311031 0.000000 4.140282 2.370726 0.000000 6.572123 12.831289 10.693003 0.000000 5.781893 12.089241 9.873455 1.564191 0.000000 8.060223 14.338994 12.190928 1.553339 2.548978 0.000000 6.561881 12.670623 10.538343 1.555776 2.594180 2.599562 0.000000 4.260547 10.567780 8.358967 2.591436 1.521672 3.926360 3.148986 0.000000 9.082395 15.261286 13.190232 2.604560 3.958374 1.544000 3.127477 5.177414 0.000000 7.319392 13.365763 11.153326 2.623034 3.231572 3.148894 1.546539 3.933953 3.721678 0.000000 3.689753 9.887172 7.594489 3.574137 2.569968 4.928529 3.592008 1.421117 6.152082 3.995398 0.000000 3.765954 9.926832 7.852509 3.315946 2.555396 4.623872 4.024648 1.416567 5.717860 5.105778 2.426414 0.000000 2.387021 8.490637 6.194391 4.784230 3.868821 6.221989 4.687811 2.469426 7.366857 5.172757 1.407981 2.814021 0.000000 2.502210 8.532571 6.507147 4.598796 3.865939 5.987271 5.035541 2.474141 7.010208 6.084988 2.821232 1.413569 2.451665 0.000000 1.408688 7.714904 5.534730 5.205351 4.376615 6.672663 5.312591 2.855065 7.743002 6.109316 2.442146 2.441961 1.415264 1.416603 0.000000 1.466546 5.678639 3.835758 7.361739 6.653284 8.818492 7.493330 5.162006 9.762674 8.432654 4.897044 4.303784 3.727503 2.891289 2.456175 0.000000 2.422602 4.164744 2.447040 8.788032 8.068463 10.268900 8.802490 6.556619 11.203612 9.657554 6.107591 5.792257 4.802402 4.385876 3.737252 1.514380 0.000000 3.738805 3.666001 2.822841 9.793924 9.178330 11.259813 9.835214 7.693828 12.100782 10.797867 7.378010 6.779685 6.120567 5.371700 4.959254 2.545906 1.423075 0.000000 2.782806 3.608335 1.368376 9.349624 8.524541 10.840369 9.251648 7.007264 11.852505 9.911433 6.297067 6.484590 4.907911 5.144836 4.175618 2.563958 1.411105 2.422608 0.000000 4.854096 2.393239 2.446416 11.113965 10.473738 12.596715 11.084722 8.971366 13.444551 11.980168 8.541564 8.123986 7.220310 6.711123 6.171305 3.834742 2.449658 1.403171 2.779400 0.000000 4.958860 1.388676 1.354036 11.469413 10.731082 12.971361 11.351998 9.209822 13.898546 12.088227 8.578980 8.542744 7.194263 7.145998 6.356591 4.290291 2.776355 2.415775 2.331229 1.421517 0.000000 6.852565 1.477354 2.722431 13.377557 12.562689 14.883706 13.142671 11.054412 15.866529 13.685195 10.219407 10.574936 8.816448 9.225851 8.244906 6.494025 5.021108 4.854186 4.090593 3.734355 2.438477 0.000000 6.362960 12.511258 10.474244 1.112774 2.166848 2.163068 2.156159 2.761760 2.822761 3.535718 3.920367 2.984411 4.922467 4.213410 5.043061 6.957349 8.415273 9.301752 9.126736 10.655615 11.137907 13.169558 0.000000 6.236315 12.499124 10.214470 2.192130 1.107283 2.832127 2.836613 2.165515 4.290509 2.897156 2.676772 3.442842 4.075158 4.626213 4.873499 7.263335 8.603352 9.801256 8.898441 11.041779 11.171274 12.853443 3.084491 0.000000 6.256879 12.497294 10.317042 2.172854 1.108995 2.657255 3.526021 2.161256 4.110891 4.183240 3.365132 2.761456 4.555777 4.132407 4.862931 6.976716 8.430109 9.486853 8.959159 10.808480 11.129060 13.019409 2.516707 1.773263 0.000000 8.458435 14.762184 12.543803 2.189233 2.789295 1.109097 2.892269 4.257034 2.181338 2.860344 5.044649 5.199673 6.419203 6.549164 7.068958 9.347512 10.760549 11.837566 11.208796 13.141352 13.411326 15.209481 3.085764 2.619260 2.970374 0.000000 8.234447 14.491492 12.365622 2.172912 2.709372 1.109715 3.536191 4.089818 2.173679 4.160542 5.262040 4.590294 6.524756 5.996935 6.836686 8.883250 10.369480 11.324182 11.000769 12.684948 13.111234 15.080167 2.482137 3.117023 2.343817 1.770895 0.000000 7.245711 13.210594 11.165338 2.181278 3.532333 2.875880 1.107690 4.080359 2.817869 2.173781 4.588337 4.735685 5.567544 5.695513 6.059012 8.070849 9.367274 10.301893 9.897568 11.554957 11.900731 13.743577 2.422098 3.871589 4.336080 3.325078 3.856775 0.000000 5.592082 11.613536 9.501148 2.174660 2.777403 3.534527 1.107428 2.746666 4.130666 2.176456 2.945793 3.526054 3.826724 4.298546 4.422085 6.548378 7.804175 8.840430 8.233338 10.061238 10.307104 12.084775 2.473726 3.119400 3.799991 3.874759 4.335284 1.768651 0.000000 8.928189 14.981848 13.003831 2.841957 4.260296 2.198757 3.426080 5.279698 1.106825 4.371897 6.358593 5.554916 7.451739 6.777049 7.635654 9.462937 10.910147 11.702427 11.670460 13.061607 13.616938 15.677937 2.609433 4.829343 4.355988 3.108451 2.565197 2.942805 4.255300 0.000000 9.238139 15.355371 13.280860 2.928472 4.366293 2.207502 2.864897 5.487932 1.105185 3.230669 6.263130 6.151485 7.452728 7.363502 7.942271 10.004136 11.389746 12.309720 11.972553 13.616721 14.016580 15.911985 3.275146 4.563771 4.756644 2.535023 3.106585 2.334260 3.899971 1.785281 0.000000 10.081918 16.289984 14.206984 3.556219 4.741082 2.197589 4.162462 6.070259 1.105741 4.545323 7.072836 6.613035 8.333446 7.948613 8.721751 10.748493 12.207343 13.102891 12.860681 14.457911 14.921027 16.894860 3.802927 4.971973 4.720400 2.544120 2.484330 3.876532 5.197284 1.786852 1.783026 0.000000 7.534694 13.345393 11.174339 3.566796 4.199202 4.163471 2.192699 4.655171 4.504704 1.105510 4.473547 5.781623 5.464071 6.592709 6.451046 8.690482 9.813188 10.942314 9.994949 12.060866 12.114166 13.614772 4.340886 3.878148 5.208678 3.906108 5.210104 2.509319 2.495493 5.081465 3.812451 5.332772 0.000000 8.337197 14.440405 12.220213 2.927058 3.687410 2.866931 2.210661 4.689735 3.239338 1.105553 4.917709 5.842526 6.171677 6.943727 7.081659 9.417534 10.683004 11.812361 10.964410 13.019374 13.152506 14.767285 3.886933 3.281161 4.451884 2.345746 3.906232 2.542453 3.110068 4.090277 2.675346 3.866330 1.783106 0.000000 6.938543 12.992002 10.715001 2.904717 2.937603 3.508258 2.210520 3.563808 4.424281 1.105700 3.411673 4.894117 4.645791 5.837939 5.730537 8.142051 9.336102 10.557700 9.481740 11.710529 11.725945 13.233300 3.909338 2.297802 3.896653 3.049288 4.355797 3.108909 2.561503 5.115477 4.116772 5.182821 1.781462 1.784947 0.000000 4.551313 10.562776 8.233309 3.728608 2.778035 4.920583 3.526400 2.179546 6.156480 3.484759 1.096886 3.424086 2.164812 3.918070 3.431122 5.856131 6.966605 8.281420 6.997046 9.379972 9.300822 10.772033 4.339515 2.445245 3.667720 4.803901 5.375101 4.584790 3.036523 6.537938 6.151450 7.026904 3.906135 4.385490 2.695281 0.000000 4.661596 10.628725 8.654698 3.277261 2.754847 4.362105 4.283938 2.175130 5.358992 5.498364 3.424859 1.097451 3.911405 2.167608 3.431126 4.953542 6.467205 7.310375 7.296374 8.691596 9.240728 11.368366 2.701898 3.789624 2.615491 5.092220 4.131964 4.848849 3.994864 5.065897 5.949685 6.177216 6.266345 6.086535 5.411977 4.336951 0.000000 2.565157 8.109709 5.776335 5.649289 4.756906 7.064102 5.351362 3.466373 8.193346 5.611477 2.188495 3.908303 1.094416 3.434894 2.165820 4.027885 4.803140 6.179677 4.603830 7.122696 6.892693 8.273131 5.878510 4.781874 5.498561 7.155267 7.440966 6.225177 4.458938 8.340226 8.180185 9.162244 5.739095 6.642942 5.011947 2.512597 5.005621 0.000000 2.796928 8.235616 6.403609 5.340317 4.725367 6.661499 5.861737 3.453982 7.585207 7.026775 3.915120 2.170293 3.452367 1.094114 2.195236 2.591949 4.089180 4.842419 5.089065 6.228553 6.852406 9.075711 4.774699 5.574664 4.838946 7.328131 6.571592 6.404007 5.148198 7.216201 8.004702 8.499346 7.535017 7.852654 6.854374 5.011990 2.478568 4.348795 0.000000 2.121296 6.169376 4.557205 7.108187 6.619249 8.567209 7.207391 5.189688 9.366420 8.287325 5.107092 4.203332 4.079349 2.849663 2.758205 1.110889 2.168324 2.740758 3.388479 4.108362 4.808036 7.114199 6.571595 7.343310 6.961353 9.197518 8.658171 7.650731 6.262519 8.962946 9.594089 10.369810 8.522048 9.256107 8.141667 6.109398 4.721503 4.513448 2.356400 0.000000 2.112142 6.138372 4.378443 7.400345 6.566581 8.769626 7.754284 5.133791 9.787972 8.721120 5.055556 4.149061 4.036960 2.802081 2.719005 1.112225 2.171558 2.990173 3.166587 4.263274 4.780304 6.973776 6.975737 7.208085 6.717068 9.309797 8.697188 8.380754 6.905020 9.485060 10.145197 10.713885 9.105726 9.644210 8.380496 6.056976 4.665339 4.479181 2.316616 1.797065 0.000000 4.134582 4.554371 3.919635 9.652579 9.138939 11.078425 9.774817 7.710383 11.838180 10.860635 7.587305 6.652859 6.440525 5.290642 5.158716 2.760520 2.191481 1.096836 3.426088 2.165615 3.416635 5.839872 9.050475 9.863307 9.383815 11.742293 11.095085 10.163450 8.821013 11.351692 12.094478 12.822161 11.050400 11.837623 10.703668 8.560841 7.036151 6.665214 4.582370 2.585737 3.053631 0.000000 2.431977 4.465898 2.097594 8.829285 7.925410 10.303482 8.693641 6.433144 11.380868 9.221263 5.574466 6.106104 4.183526 4.872850 3.713217 2.791847 2.176062 3.423413 1.092923 3.871821 3.304667 4.668811 8.727364 8.188640 8.406504 10.580517 10.498934 9.415388 7.695362 11.294613 11.472614 12.377021 9.301500 10.271401 8.712444 6.173102 7.014214 3.733753 5.042805 3.716190 3.361912 4.346628 0.000000 5.854164 2.608115 3.417343 11.950437 11.369047 13.420423 11.938149 9.883787 14.211031 12.893928 9.526344 8.962137 8.230205 7.558117 7.129068 4.736081 3.456714 2.193296 3.870557 1.092368 2.182229 4.079077 11.427094 11.986095 11.673847 14.014302 13.487266 12.351549 10.920901 13.767271 14.396572 15.220323 12.970218 13.924891 12.670968 10.391857 9.452311 8.172808 6.977585 4.859166 5.096178 2.531669 4.962373 0.000000 6.718747 2.133457 2.696782 13.239237 12.314684 14.712239 13.082382 10.823731 15.777571 13.575728 9.974300 10.383136 8.594185 9.065993 8.070120 6.432660 5.032133 5.051079 3.983733 4.081524 2.746161 1.103333 13.081448 12.557420 12.722057 14.992281 14.862847 13.756028 12.056205 15.637483 15.865067 16.778013 13.564909 14.639175 13.047436 10.502183 11.187158 8.040233 8.955998 7.191019 6.784399 6.073666 4.421932 4.556516 0.000000 6.610817 2.133387 2.690889 13.006298 12.244125 14.526360 12.655177 10.750613 15.478293 13.127250 9.827751 10.375679 8.428318 9.063211 7.983185 6.440909 5.028186 5.043938 3.979639 4.074748 2.741682 1.103315 12.846880 12.488068 12.783674 14.816400 14.798962 13.240092 11.583944 15.324684 15.453005 16.522712 12.982464 14.219810 12.690120 10.309935 11.228370 7.797770 9.016146 7.030304 7.059222 6.063865 4.413095 4.546908 1.793299 0.000000 7.926122 2.048181 3.794490 14.452063 13.652947 15.962429 14.204870 12.142312 16.927501 14.753962 11.315063 11.639154 9.910957 10.278529 9.323853 7.506520 6.011950 5.687761 5.161332 4.441397 3.308138 1.099963 14.225112 13.951474 14.104915 16.298934 16.157827 14.784540 13.140082 16.719587 16.966799 17.960504 14.662340 15.839735 14.313715 11.865935 12.413114 9.363859 10.087751 8.078523 7.967834 6.601212 5.767764 4.550004 1.817999 1.818225 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.0236474 0.0694770 0.0675223</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= 249 249 249 250 250 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="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= 16653 NPrTT= 83973 LenC2= 12446 LenP2D= 38584.</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= 270 RedAO= T EigKep= 7.00D-04 NBF= 270</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270</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= 249 249 249 249 250 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">-942.521140290724</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-942.645432024724</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.124291734001</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-942.904293659331</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.258861634606</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-942.913650035769</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.009356376438</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-942.931438467137</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.017788431368</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-942.932581984594</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001143517457</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-942.932623151275</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000041166681</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-942.932635548654</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000012397380</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-942.932685169363</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000049620709</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-942.932689895662</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004726299</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-942.932687706535</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002189127</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-942.932690515580</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002809045</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-942.932690583840</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000068260</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-942.932690584697</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000857</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-942.932690584818</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000121</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-942.932690584832</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000014</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">-942.932690585</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.389549970459e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.480709301497e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.955842684204e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      240584 IEndB=      240584 NGot=   402653184 MDV=   402502411</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402502411 LenY=   402429070</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">2.59707193e-01 -6.46772442e-01 -1.54311369e-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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009677488 0.001385184 -0.001370294</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009815773 -0.001381490 -0.005768438</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009211873 -0.000037529 -0.004909564</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002586570 -0.006451286 0.002209001</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003183085 -0.000779131 0.005810951</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000177729 -0.001299193 0.001708572</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005953712 -0.002844345 -0.009227288</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008461128 0.002916085 0.007242313</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005638522 0.001030325 -0.001481181</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002243779 0.003133608 0.000203264</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003086315 0.004417373 0.000550848</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001679264 -0.004071667 -0.000734260</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000216942 -0.000903046 -0.000557382</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000913637 -0.004387471 -0.001216460</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001234488 0.012987365 0.001429532</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002908506 0.007084304 0.002163100</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003610065 -0.004191135 0.000537733</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004070972 -0.005593179 -0.002052420</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000699373 0.001203600 0.004389755</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005158587 0.003304574 0.000670043</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012026363 -0.002981302 0.003201092</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005743324 -0.001826538 -0.004484891</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002025184 0.002859534 0.003674017</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000745564 -0.000565588 -0.000942603</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001021356 -0.001432054 -0.002645235</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000009780 0.000010220 0.000884633</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001239292 -0.000903538 0.000220344</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000501773 0.000602233 -0.000056684</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001186255 -0.000372150 0.000060522</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003721838 -0.005420159 -0.002534005</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000746070 0.004101870 -0.003779317</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006620411 -0.001699498 0.000938146</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001062130 0.004934172 -0.003646886</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005747285 0.000615397 0.000601849</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002242967 0.002406946 0.005039507</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002419282 0.003212198 0.001450098</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003121824 -0.003749139 0.000917141</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003651396 0.002632983 -0.000323342</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004092953 -0.005877351 -0.000988272</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002825508 -0.005242558 -0.001282417</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000650777 -0.004704659 -0.000074147</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001498043 -0.002550091 -0.001984426</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001829917 -0.002014134 -0.003225404</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003379439 -0.000690433 -0.002598790</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000122475 0.001904665 0.006150913</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001629249 0.005691951 0.002163195</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004139995 0.005534077 0.003667135</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.012987365</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.003830492</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-942.942438145860</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-942.942460597066</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000022451206</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-942.942460551811</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000045256</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-942.942460688477</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000136666</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-942.942460698608</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000010131</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-942.942460702563</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003955</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-942.942460702620</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000057</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-942.942460702653</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000033</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">-942.942460703</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">8</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.381021191283e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.433378267261e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.932636639424e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      240584 IEndB=      240584 NGot=   402653184 MDV=   402502411</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402502411 LenY=   402429070</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="270">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="270">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="270">-18.793959 -18.792420 -13.998200 -9.990780 -9.967440 -9.963164 -9.938501 -9.935435 -9.927074 -9.923856 -9.917099 -9.907211 -9.906529 -9.904703 -9.903187 -9.901665 -9.896471 -9.891685 -9.887185 -9.882732 -9.879573 -9.877818 -0.975493 -0.971068 -0.861120 -0.778266 -0.748152 -0.734267 -0.711973 -0.686374 -0.677629 -0.665389 -0.654159 -0.629998 -0.617167 -0.581589 -0.570673 -0.555607 -0.550740 -0.539120 -0.519682 -0.487381 -0.478246 -0.477428 -0.450800 -0.440644 -0.427403 -0.418896 -0.413432 -0.407734 -0.407536 -0.403321 -0.398869 -0.390448 -0.380859 -0.374879 -0.365895 -0.355879 -0.355184 -0.351909 -0.347203 -0.341402 -0.339580 -0.330885 -0.325026 -0.315731 -0.309864 -0.296690 -0.294465 -0.288915 -0.285567 -0.282357 -0.275736 -0.266743 -0.263351 -0.261511 -0.256421 -0.226106 -0.213019 -0.201663 -0.188962 -0.059791 -0.041286 -0.035421 -0.023807 0.045972 0.053630 0.075524 0.081241 0.086679 0.088650 0.090800 0.097146 0.101758 0.105333 0.109207 0.111882 0.126915 0.133464 0.142372 0.145170 0.148383 0.153177 0.156369 0.160555 0.161071 0.164076 0.166550 0.169838 0.173132 0.177023 0.181533 0.182142 0.183766 0.184499 0.190936 0.193352 0.197796 0.204607 0.210212 0.216050 0.218850 0.219474 0.232159 0.233398 0.240078 0.247560 0.251696 0.260624 0.272213 0.273540 0.275383 0.281302 0.282490 0.294310 0.302292 0.305410 0.310503 0.314210 0.320633 0.323796 0.324849 0.327637 0.332022 0.339055 0.341546 0.344200 0.349851 0.351673 0.358376 0.363737 0.369670 0.378976 0.380454 0.387696 0.392206 0.395843 0.401929 0.408318 0.414160 0.416172 0.422284 0.429812 0.431305 0.432797 0.438559 0.440373 0.452741 0.457075 0.471992 0.477724 0.490246 0.496910 0.503046 0.520001 0.529734 0.538516 0.543075 0.550516 0.577898 0.596044 0.601665 0.614858 0.618750 0.625433 0.633439 0.639570 0.644669 0.663956 0.676906 0.696163 0.719610 0.723862 0.755530 0.779390 0.780900 0.789999 0.810749 0.841718 0.859229 0.879023 0.881108 0.885200 0.895529 0.911728 0.917977 0.931162 0.943191 0.948882 0.954559 0.981246 1.007661 1.012941 1.021174 1.032578 1.036474 1.051136 1.060419 1.062110 1.073487 1.078541 1.081057 1.091155 1.103463 1.108413 1.115504 1.138887 1.147387 1.152510 1.165592 1.183984 1.192956 1.198648 1.218187 1.228080 1.265403 1.289839 1.309769 1.348440 1.356801 1.365975 1.382646 1.399516 1.452336 1.476277 1.500808 1.770812 1.817223 22.316185 22.338408 22.478012 22.502116 22.523452 22.546489 22.566891 22.577594 22.586610 22.600575 22.627018 22.655111 22.661045 22.674553 22.687765 22.701177 22.723335 22.735904 22.791248 31.539922 41.552505 41.568729</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="270">29.115957 29.116333 22.045646 15.956584 15.957962 15.956856 15.958523 15.954625 15.955164 15.954062 15.954556 15.954494 15.955318 15.954530 15.954853 15.954349 15.959550 15.956435 15.958330 15.958389 15.957516 15.957756 2.487541 2.521062 1.946067 1.512038 1.666128 1.383674 1.661658 1.630879 1.592391 1.383438 1.617270 1.620659 1.646376 1.532773 1.497522 1.505390 1.346226 1.601868 1.515503 1.387432 1.376497 1.400205 1.473977 1.377265 1.130535 1.140100 1.395769 1.222324 1.047036 1.031043 1.295153 1.317831 1.351571 1.164229 1.091889 1.140761 1.488068 1.019231 1.233145 1.292747 1.246392 1.278087 1.281203 1.109326 1.489639 1.180606 1.357643 2.173898 1.695188 1.596977 1.422268 1.184165 1.386328 1.358937 1.357351 1.138040 1.872871 1.768616 1.660464 1.568093 1.491417 1.554184 1.627715 2.027776 1.975263 1.156113 1.585009 1.472790 1.174293 1.184638 1.347730 1.362765 1.198550 1.140493 1.134848 1.061876 1.183590 1.202820 1.288011 1.265640 1.177936 1.383973 1.360013 1.280400 1.122764 1.206497 1.549816 1.406598 1.152746 1.468963 1.208567 1.107072 1.387995 1.603330 1.266099 1.483056 1.446229 1.240791 1.376976 1.415743 1.286405 1.293905 1.211841 1.319174 1.223153 1.420118 1.334145 1.624015 1.391936 1.660502 1.349829 1.488645 1.637007 1.362037 1.549499 1.485573 1.586148 1.475207 1.520920 1.713241 1.750704 1.553524 1.445894 1.429380 1.390037 2.012767 1.681412 1.671622 1.651959 1.735754 1.590190 1.535800 2.005240 1.872208 1.842979 1.870425 2.160802 2.339208 1.854543 2.166956 2.183503 1.955803 1.617085 2.164517 2.368091 2.219655 2.042498 1.876193 2.196298 1.969438 2.043657 2.129227 2.039650 2.038986 2.264821 1.934846 1.983435 2.597906 2.473584 1.798983 3.243887 2.470676 2.559171 2.515329 2.078759 2.115453 2.089107 2.319561 2.125524 2.112299 1.810503 2.310648 2.500746 2.563466 2.500205 2.490176 2.742433 2.657961 2.998921 2.912304 2.763178 2.825423 2.749760 2.935912 2.909477 2.942192 3.004369 2.889271 2.931355 2.871697 2.911385 2.997040 2.863014 2.838176 2.856203 2.621198 2.799637 2.685364 2.774990 2.770108 2.750486 2.679454 2.703653 2.695042 2.725002 2.813599 2.728854 2.635201 2.715850 2.809051 2.729093 2.626208 2.714763 2.768535 2.794913 2.840476 2.796126 2.819167 2.764113 3.047409 2.792733 2.823263 3.755175 3.002606 5.402424 5.383839 57.405846 57.407422 57.409387 57.419744 57.390810 57.407701 57.401817 57.408493 57.404846 57.399457 57.402919 57.389976 57.390529 57.387536 57.374653 57.389969 57.398235 57.386142 57.383565 80.069966 105.842301 105.841601</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">9.381021191283D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT7826.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Fri Oct  6 00:37:23 2017</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 H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="47">-0.272275 -0.250719 -0.042740 0.030433 -0.647381 -0.405715 -0.422587 0.530778 -0.729366 -0.721836 -0.398910 -0.427833 -0.407956 -0.374218 0.358886 -0.434754 0.456134 -0.346014 -0.472511 -0.310101 0.125425 -0.510655 0.208131 0.210532 0.205310 0.206327 0.197112 0.208673 0.228011 0.214885 0.222984 0.218526 0.219751 0.222411 0.214150 0.239822 0.236456 0.254905 0.250616 0.222347 0.220466 0.244470 0.265928 0.259626 0.237338 0.238448 0.226689</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="270">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="270">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
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                                dataType="xsd:double"
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                        </list>
                     </module>
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                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="270">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
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                               size="270">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S|43  H  1S|2S|44  H  1S|2S|45  H  1S|2S|46  H  1S|2S|47  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
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                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
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                        <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 H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="47">-0.285358 -0.264530 -0.037191 0.016618 -0.621167 -0.393917 -0.416102 0.521538 -0.718451 -0.713855 -0.400846 -0.419329 -0.394242 -0.355886 0.361177 -0.399764 0.404320 -0.303382 -0.497232 -0.304270 0.129966 -0.510768 0.201065 0.208459 0.202045 0.204455 0.193889 0.208393 0.222372 0.211218 0.222214 0.214675 0.215852 0.220942 0.212622 0.231508 0.229528 0.247604 0.244237 0.219846 0.222875 0.237364 0.276464 0.254133 0.236615 0.237445 0.226851</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">4.80541095e-01 -6.98896492e-01 -1.73401924e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">1.2214 -1.7764 -0.4407</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.2004</scalar>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.5463 0.8339 4.4986</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">1.0800 5.8726 -6.9526 -0.5463 0.8339 4.4986</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-83.8874 12.2066 -8.0101 -47.7027 43.4100 22.0880 -31.2524 6.2595 -5.4666 -12.7339</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-18674.1111 -1097.1096 -610.9456 -406.5489 -178.4376 89.6718 -46.3975 -61.7396 -57.5370 -3204.2976 -3340.9823 -274.9567 53.6542 25.6004 66.7756</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-942.9424607</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">5.211E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.075E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">0.8029428,4.366123,-5.1690658,-0.4061315,0.6200199,3.3445766</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C19H25N1O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
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                        id="a47"
                        x3="-8.85334046"
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                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a2 a22" order="S"/>
                  <bond atomRefs2="a2 a21" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a3 a21" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a23" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a25" order="S"/>
                  <bond atomRefs2="a5 a24" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a6 a26" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a28" order="S"/>
                  <bond atomRefs2="a7 a29" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a30" order="S"/>
                  <bond atomRefs2="a9 a32" order="S"/>
                  <bond atomRefs2="a9 a31" order="S"/>
                  <bond atomRefs2="a10 a35" order="S"/>
                  <bond atomRefs2="a10 a34" order="S"/>
                  <bond atomRefs2="a10 a33" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a36" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a37" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a38" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a39" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a41" order="S"/>
                  <bond atomRefs2="a16 a40" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a42" order="S"/>
                  <bond atomRefs2="a19 a43" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a44" order="S"/>
                  <bond atomRefs2="a22 a45" order="S"/>
                  <bond atomRefs2="a22 a46" order="S"/>
                  <bond atomRefs2="a22 a47" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">274.2087999999998</scalar>
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               <formula convention="iupac:inchi"
                        inline="InChI=1S/C19H25NO2/c1-4-15(5-2)12-16-6-9-18(10-7-16)22-14-17-8-11-19(21-3)20-13-17/h6-11,13,15H,4-5,12,14H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,22,6,7,11,12,18,13,14,20,5,19,16,4,8,17,15,21,3,2,1/E:(1,2)(4,5)(6,7)(9,10)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,13.3,16.3,17.3,18.3,19.3,20.2/rA:47OON2CCCCC3CCC3C3C3C3C3CC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s5;s6;s7;s8;s8;s11;s12;s1s13s14;s1;s16;s17;s3s17;s18;s2s3s20;s2;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s10;s10;s10;s11;s12;s13;s14;s16;s16;s18;s19;s20;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
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         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
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            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2069</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000180397</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">6-Oct-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">135</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C19H25NO2)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
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                        z3="-0.42286"/>
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                        x3="-5.16195"
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                        z3="0.32793"/>
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                        z3="-0.20357"/>
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                        x3="4.6095"
                        y3="-0.33919"
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                        id="a6"
                        x3="6.92521"
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                        id="a7"
                        x3="5.28287"
                        y3="0.87922"
                        z3="-1.07227"/>
                  <atom elementType="C"
                        id="a8"
                        x3="3.10571"
                        y3="-0.25508"
                        z3="0.89991"/>
                  <atom elementType="C"
                        id="a9"
                        x3="7.8298"
                        y3="-0.93546"
                        z3="-1.10648"/>
                  <atom elementType="C"
                        id="a10"
                        x3="5.88233"
                        y3="2.17157"
                        z3="-0.4704"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.39577"
                        y3="0.96514"
                        z3="1.0631"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.36418"
                        y3="-1.39682"
                        z3="0.50847"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.00743"
                        y3="1.04571"
                        z3="0.84306"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.9702"
                        y3="-1.34034"
                        z3="0.28091"/>
                  <atom elementType="C"
                        id="a15"
                        x3="0.29004"
                        y3="-0.1093"
                        z3="0.45028"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.88216"
                        y3="-1.10013"
                        z3="-0.12644"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.33718"
                        y3="-0.69428"
                        z3="-0.23394"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-4.25615"
                        y3="-1.51312"
                        z3="-0.94818"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.84467"
                        y3="0.46972"
                        z3="0.3815"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-5.61255"
                        y3="-1.15976"
                        z3="-1.01293"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-6.01439"
                        y3="0.03179"
                        z3="-0.35002"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-7.77173"
                        y3="1.60833"
                        z3="0.26028"/>
                  <atom elementType="H"
                        id="a23"
                        x3="5.04065"
                        y3="-1.24634"
                        z3="-0.80324"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.95203"
                        y3="0.52226"
                        z3="1.72228"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.84797"
                        y3="-1.24787"
                        z3="1.70608"/>
                  <atom elementType="H"
                        id="a26"
                        x3="7.34954"
                        y3="0.05615"
                        z3="0.77614"/>
                  <atom elementType="H"
                        id="a27"
                        x3="6.94082"
                        y3="-1.6665"
                        z3="0.73747"/>
                  <atom elementType="H"
                        id="a28"
                        x3="5.74343"
                        y3="0.69906"
                        z3="-2.06343"/>
                  <atom elementType="H"
                        id="a29"
                        x3="4.20309"
                        y3="1.03561"
                        z3="-1.26205"/>
                  <atom elementType="H"
                        id="a30"
                        x3="7.41484"
                        y3="-1.70676"
                        z3="-1.78322"/>
                  <atom elementType="H"
                        id="a31"
                        x3="7.93805"
                        y3="-0.00247"
                        z3="-1.68893"/>
                  <atom elementType="H"
                        id="a32"
                        x3="8.84355"
                        y3="-1.26029"
                        z3="-0.80736"/>
                  <atom elementType="H"
                        id="a33"
                        x3="5.69589"
                        y3="3.03161"
                        z3="-1.13951"/>
                  <atom elementType="H"
                        id="a34"
                        x3="6.97588"
                        y3="2.09109"
                        z3="-0.32926"/>
                  <atom elementType="H"
                        id="a35"
                        x3="5.43462"
                        y3="2.41432"
                        z3="0.51103"/>
                  <atom elementType="H"
                        id="a36"
                        x3="2.93975"
                        y3="1.86641"
                        z3="1.37124"/>
                  <atom elementType="H"
                        id="a37"
                        x3="2.88221"
                        y3="-2.35627"
                        z3="0.38395"/>
                  <atom elementType="H"
                        id="a38"
                        x3="0.4622"
                        y3="1.98604"
                        z3="0.97056"/>
                  <atom elementType="H"
                        id="a39"
                        x3="0.43885"
                        y3="-2.24879"
                        z3="-0.01822"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-1.5194"
                        y3="-1.50303"
                        z3="-1.09606"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-1.75289"
                        y3="-1.89325"
                        z3="0.64252"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-3.90945"
                        y3="-2.42276"
                        z3="-1.45355"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-3.17423"
                        y3="1.14031"
                        z3="0.92492"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-6.35039"
                        y3="-1.75833"
                        z3="-1.55198"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-7.55757"
                        y3="1.54853"
                        z3="1.34098"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-7.23764"
                        y3="2.4780"
                        z3="-0.15891"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-8.85334"
                        y3="1.67673"
                        z3="0.07225"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a2 a22" order="S"/>
                  <bond atomRefs2="a2 a21" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a3 a21" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a23" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a25" order="S"/>
                  <bond atomRefs2="a5 a24" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a6 a26" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a28" order="S"/>
                  <bond atomRefs2="a7 a29" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a30" order="S"/>
                  <bond atomRefs2="a9 a32" order="S"/>
                  <bond atomRefs2="a9 a31" order="S"/>
                  <bond atomRefs2="a10 a35" order="S"/>
                  <bond atomRefs2="a10 a34" order="S"/>
                  <bond atomRefs2="a10 a33" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a36" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a37" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a38" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a39" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a41" order="S"/>
                  <bond atomRefs2="a16 a40" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a42" order="S"/>
                  <bond atomRefs2="a19 a43" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a44" order="S"/>
                  <bond atomRefs2="a22 a45" order="S"/>
                  <bond atomRefs2="a22 a46" order="S"/>
                  <bond atomRefs2="a22 a47" order="S"/>
               </bondArray>
               <formula concise="C 19 H 25 N 1 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">274.2087999999998</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/C19H25NO2/c1-4-15(5-2)12-16-6-9-18(10-7-16)22-14-17-8-11-19(21-3)20-13-17/h6-11,13,15H,4-5,12,14H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,22,6,7,11,12,18,13,14,20,5,19,16,4,8,17,15,21,3,2,1/E:(1,2)(4,5)(6,7)(9,10)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,13.3,16.3,17.3,18.3,19.3,20.2/rA:47OON2CCCCC3CCC3C3C3C3C3CC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s5;s6;s7;s8;s8;s11;s12;s1s13s14;s1;s16;s17;s3s17;s18;s2s3s20;s2;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s10;s10;s10;s11;s12;s13;s14;s16;s16;s18;s19;s20;s22;s22;s22;/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-11073.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=000180397-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000180397</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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="47">0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</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">0.000215 0.000054 0.112756 0.025191</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">-2.069486e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1619.6970340901</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">270</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">628</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">270</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">81</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">81</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">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="-1.092824"
                                 y3="0.075408"
                                 z3="0.255411">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-7.360633"
                                 y3="0.364581"
                                 z3="-0.422857">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-5.161952"
                                 y3="0.836238"
                                 z3="0.327933">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="5.445912"
                                 y3="-0.401106"
                                 z3="-0.20357">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="4.609498"
                                 y3="-0.339186"
                                 z3="1.11676">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="6.925207"
                                 y3="-0.738495"
                                 z3="0.129172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="5.282868"
                                 y3="0.879215"
                                 z3="-1.072268">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="3.105708"
                                 y3="-0.255077"
                                 z3="0.899906">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="7.829804"
                                 y3="-0.935463"
                                 z3="-1.106484">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="5.882333"
                                 y3="2.171568"
                                 z3="-0.470398">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.395771"
                                 y3="0.96514"
                                 z3="1.063103">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.364184"
                                 y3="-1.396823"
                                 z3="0.50847">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.007427"
                                 y3="1.045712"
                                 z3="0.843055">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
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                           </atom>
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                        <bondArray>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a2 a22" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a23" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a25" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a26" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a28" order="S"/>
                           <bond atomRefs2="a7 a29" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a30" order="S"/>
                           <bond atomRefs2="a9 a32" order="S"/>
                           <bond atomRefs2="a9 a31" order="S"/>
                           <bond atomRefs2="a10 a35" order="S"/>
                           <bond atomRefs2="a10 a34" order="S"/>
                           <bond atomRefs2="a10 a33" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a36" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a37" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a38" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a39" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a41" order="S"/>
                           <bond atomRefs2="a16 a40" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a42" order="S"/>
                           <bond atomRefs2="a19 a43" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a44" order="S"/>
                           <bond atomRefs2="a22 a45" order="S"/>
                           <bond atomRefs2="a22 a46" order="S"/>
                           <bond atomRefs2="a22 a47" order="S"/>
                        </bondArray>
                        <formula concise="C 19 H 25 N 1 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">274.2087999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C19H25NO2/c1-4-15(5-2)12-16-6-9-18(10-7-16)22-14-17-8-11-19(21-3)20-13-17/h6-11,13,15H,4-5,12,14H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,22,6,7,11,12,18,13,14,20,5,19,16,4,8,17,15,21,3,2,1/E:(1,2)(4,5)(6,7)(9,10)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,13.3,16.3,17.3,18.3,19.3,20.2/rA:47OON2CCCCC3CCC3C3C3C3C3CC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s5;s6;s7;s8;s8;s11;s12;s1s13s14;s1;s16;s17;s3s17;s18;s2s3s20;s2;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s10;s10;s10;s11;s12;s13;s14;s16;s16;s18;s19;s20;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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10.061238 10.307104 12.084775 2.473726 3.119400 3.799991 3.874759 4.335284 1.768651 0.000000 8.928189 14.981847 13.003830 2.841957 4.260296 2.198757 3.426080 5.279698 1.106824 4.371898 6.358592 5.554915 7.451739 6.777049 7.635653 9.462937 10.910146 11.702426 11.670460 13.061606 13.616937 15.677937 2.609433 4.829343 4.355987 3.108451 2.565197 2.942805 4.255300 0.000000 9.238139 15.355370 13.280859 2.928472 4.366293 2.207502 2.864896 5.487932 1.105184 3.230669 6.263130 6.151484 7.452728 7.363502 7.942270 10.004136 11.389746 12.309719 11.972553 13.616721 14.016580 15.911985 3.275145 4.563771 4.756643 2.535023 3.106585 2.334261 3.899971 1.785281 0.000000 10.081918 16.289983 14.206983 3.556219 4.741082 2.197589 4.162461 6.070258 1.105740 4.545323 7.072835 6.613035 8.333445 7.948612 8.721750 10.748493 12.207342 13.102890 12.860680 14.457910 14.921026 16.894860 3.802927 4.971973 4.720400 2.544120 2.484330 3.876532 5.197283 1.786851 1.783025 0.000000 7.534695 13.345392 11.174339 3.566796 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3.424086 2.164812 3.918070 3.431121 5.856131 6.966605 8.281419 6.997046 9.379971 9.300822 10.772033 4.339515 2.445245 3.667720 4.803901 5.375101 4.584791 3.036523 6.537939 6.151450 7.026904 3.906135 4.385491 2.695281 0.000000 4.661597 10.628725 8.654698 3.277260 2.754847 4.362104 4.283938 2.175130 5.358992 5.498364 3.424859 1.097452 3.911405 2.167608 3.431125 4.953542 6.467205 7.310375 7.296375 8.691596 9.240728 11.368366 2.701898 3.789624 2.615491 5.092220 4.131964 4.848849 3.994865 5.065896 5.949685 6.177216 6.266345 6.086535 5.411977 4.336951 0.000000 2.565157 8.109709 5.776335 5.649288 4.756906 7.064101 5.351362 3.466373 8.193346 5.611476 2.188495 3.908303 1.094416 3.434894 2.165820 4.027885 4.803140 6.179677 4.603831 7.122696 6.892693 8.273131 5.878510 4.781874 5.498561 7.155266 7.440966 6.225177 4.458938 8.340225 8.180185 9.162243 5.739094 6.642941 5.011947 2.512597 5.005621 0.000000 2.796928 8.235616 6.403609 5.340317 4.725367 6.661499 5.861738 3.453983 7.585207 7.026776 3.915120 2.170293 3.452367 1.094115 2.195236 2.591950 4.089180 4.842418 5.089065 6.228553 6.852405 9.075711 4.774699 5.574664 4.838946 7.328131 6.571592 6.404007 5.148198 7.216201 8.004702 8.499346 7.535017 7.852654 6.854374 5.011990 2.478568 4.348796 0.000000 2.121296 6.169376 4.557206 7.108186 6.619249 8.567208 7.207391 5.189688 9.366420 8.287325 5.107092 4.203331 4.079349 2.849663 2.758206 1.110890 2.168325 2.740758 3.388480 4.108362 4.808036 7.114200 6.571595 7.343309 6.961353 9.197518 8.658170 7.650730 6.262519 8.962945 9.594088 10.369809 8.522048 9.256107 8.141666 6.109397 4.721503 4.513448 2.356400 0.000000 2.112142 6.138372 4.378443 7.400344 6.566580 8.769626 7.754285 5.133791 9.787971 8.721120 5.055556 4.149060 4.036959 2.802081 2.719004 1.112224 2.171559 2.990173 3.166587 4.263274 4.780304 6.973777 6.975737 7.208084 6.717068 9.309797 8.697188 8.380754 6.905020 9.485060 10.145196 10.713884 9.105725 9.644210 8.380495 6.056976 4.665339 4.479181 2.316616 1.797065 0.000000 4.134582 4.554371 3.919635 9.652578 9.138939 11.078424 9.774817 7.710383 11.838180 10.860634 7.587305 6.652858 6.440524 5.290642 5.158717 2.760519 2.191481 1.096835 3.426087 2.165614 3.416634 5.839873 9.050475 9.863306 9.383815 11.742292 11.095084 10.163449 8.821013 11.351691 12.094478 12.822160 11.050399 11.837623 10.703668 8.560841 7.036151 6.665214 4.582370 2.585737 3.053631 0.000000 2.431976 4.465898 2.097594 8.829285 7.925410 10.303481 8.693641 6.433144 11.380868 9.221263 5.574466 6.106104 4.183526 4.872850 3.713217 2.791847 2.176062 3.423414 1.092923 3.871822 3.304668 4.668811 8.727364 8.188639 8.406504 10.580517 10.498934 9.415388 7.695362 11.294613 11.472614 12.377021 9.301500 10.271401 8.712444 6.173101 7.014215 3.733753 5.042805 3.716191 3.361912 4.346628 0.000000 5.854163 2.608116 3.417343 11.950437 11.369046 13.420422 11.938149 9.883787 14.211031 12.893927 9.526344 8.962136 8.230205 7.558116 7.129068 4.736080 3.456714 2.193296 3.870556 1.092367 2.182229 4.079077 11.427093 11.986095 11.673847 14.014301 13.487265 12.351548 10.920900 13.767270 14.396571 15.220322 12.970217 13.924891 12.670968 10.391856 9.452311 8.172807 6.977585 4.859166 5.096177 2.531669 4.962373 0.000000 6.718747 2.133457 2.696782 13.239237 12.314683 14.712238 13.082382 10.823731 15.777571 13.575728 9.974300 10.383135 8.594185 9.065993 8.070120 6.432659 5.032133 5.051080 3.983733 4.081524 2.746161 1.103333 13.081447 12.557420 12.722057 14.992280 14.862847 13.756027 12.056204 15.637483 15.865067 16.778012 13.564908 14.639175 13.047436 10.502183 11.187158 8.040233 8.955998 7.191019 6.784399 6.073666 4.421932 4.556516 0.000000 6.610817 2.133387 2.690890 13.006298 12.244125 14.526360 12.655177 10.750613 15.478293 13.127249 9.827752 10.375679 8.428318 9.063211 7.983185 6.440909 5.028186 5.043939 3.979639 4.074749 2.741682 1.103315 12.846880 12.488068 12.783674 14.816400 14.798962 13.240091 11.583944 15.324684 15.453004 16.522711 12.982464 14.219810 12.690120 10.309934 11.228370 7.797771 9.016146 7.030304 7.059222 6.063865 4.413095 4.546909 1.793299 0.000000 7.926121 2.048180 3.794490 14.452062 13.652946 15.962428 14.204870 12.142312 16.927500 14.753962 11.315063 11.639153 9.910956 10.278528 9.323853 7.506520 6.011949 5.687761 5.161332 4.441397 3.308138 1.099962 14.225111 13.951473 14.104915 16.298934 16.157826 14.784539 13.140081 16.719586 16.966799 17.960503 14.662340 15.839735 14.313714 11.865934 12.413114 9.363858 10.087750 8.078523 7.967833 6.601211 5.767764 4.550004 1.817998 1.818226 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C19H25NO2</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="1.243446"
                                 y3="0.150513"
                                 z3="-0.23059">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="7.517513"
                                 y3="0.201765"
                                 z3="0.449529">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="5.322729"
                                 y3="0.855421"
                                 z3="-0.163662">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-5.299492"
                                 y3="-0.329556"
                                 z3="0.159644">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-4.467753"
                                 y3="0.009697"
                                 z3="-1.120906">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-6.784838"
                                 y3="-0.56631"
                                 z3="-0.228373">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-5.114512"
                                 y3="0.726639"
                                 z3="1.286887">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.962026"
                                 y3="0.024484"
                                 z3="-0.901697">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-7.687041"
                                 y3="-1.01783"
                                 z3="0.940429">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-5.697873"
                                 y3="2.127307"
                                 z3="0.987552">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.235349"
                                 y3="1.241374"
                                 z3="-0.798297">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.235333"
                                 y3="-1.184934"
                                 z3="-0.77564">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.845093"
                                 y3="1.25352"
                                 z3="-0.575917">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.839748"
                                 y3="-1.198015"
                                 z3="-0.551258">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.14272"
                                 y3="0.031181"
                                 z3="-0.451289">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.017419"
                                 y3="-1.090395"
                                 z3="-0.121643">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.478539"
                                 y3="-0.737099"
                                 z3="0.061822">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.388624"
                                 y3="-1.704681"
                                 z3="0.572383">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.000112"
                                 y3="0.526859"
                                 z3="-0.286873">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="5.750213"
                                 y3="-1.39192"
                                 z3="0.703327">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="6.166348"
                                 y3="-0.08929"
                                 z3="0.315129">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="7.943567"
                                 y3="1.559632"
                                 z3="0.052981">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.903911"
                                 y3="-1.291023"
                                 z3="0.556331">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.800401"
                                 y3="0.987446"
                                 z3="-1.520192">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.721668"
                                 y3="-0.744288"
                                 z3="-1.893501">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-7.200415"
                                 y3="0.356439"
                                 z3="-0.682167">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-6.816279"
                                 y3="-1.33789"
                                 z3="-1.025331">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-5.573498"
                                 y3="0.339377"
                                 z3="2.217659">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.031825"
                                 y3="0.823435"
                                 z3="1.498591">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-7.280382"
                                 y3="-1.924206"
                                 z3="1.428456">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-7.779486"
                                 y3="-0.234086"
                                 z3="1.714143">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-8.706569"
                                 y3="-1.255793"
                                 z3="0.584624">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-5.496351"
                                 y3="2.817009"
                                 z3="1.827701">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-6.79304"
                                 y3="2.094083"
                                 z3="0.840055">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-5.250797"
                                 y3="2.573664"
                                 z3="0.080104">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-2.767623"
                                 y3="2.195338"
                                 z3="-0.897269">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-2.766541"
                                 y3="-2.141461"
                                 z3="-0.860941">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-0.286969"
                                 y3="2.191688"
                                 z3="-0.49792">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-0.320246"
                                 y3="-2.156836"
                                 z3="-0.46256">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="1.652939"
                                 y3="-1.6915"
                                 z3="0.738533">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="1.873608"
                                 y3="-1.693636"
                                 z3="-1.044932">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="4.031015"
                                 y3="-2.698447"
                                 z3="0.868341">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="3.337114"
                                 y3="1.309082"
                                 z3="-0.665082">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="6.481618"
                                 y3="-2.103805"
                                 z3="1.092598">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="7.724102"
                                 y3="1.741297"
                                 z3="-1.012935">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="7.423744"
                                 y3="2.323008"
                                 z3="0.656591">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="9.026816"
                                 y3="1.570949"
                                 z3="0.243662">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a2 a22" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a23" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a25" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a26" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a28" order="S"/>
                           <bond atomRefs2="a7 a29" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a30" order="S"/>
                           <bond atomRefs2="a9 a32" order="S"/>
                           <bond atomRefs2="a9 a31" order="S"/>
                           <bond atomRefs2="a10 a35" order="S"/>
                           <bond atomRefs2="a10 a34" order="S"/>
                           <bond atomRefs2="a10 a33" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a36" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a37" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a38" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a39" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a41" order="S"/>
                           <bond atomRefs2="a16 a40" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a42" order="S"/>
                           <bond atomRefs2="a19 a43" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a44" order="S"/>
                           <bond atomRefs2="a22 a45" order="S"/>
                           <bond atomRefs2="a22 a46" order="S"/>
                           <bond atomRefs2="a22 a47" order="S"/>
                        </bondArray>
                        <formula concise="C 19 H 25 N 1 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">274.2087999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C19H25NO2/c1-4-15(5-2)12-16-6-9-18(10-7-16)22-14-17-8-11-19(21-3)20-13-17/h6-11,13,15H,4-5,12,14H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,22,6,7,11,12,18,13,14,20,5,19,16,4,8,17,15,21,3,2,1/E:(1,2)(4,5)(6,7)(9,10)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,13.3,16.3,17.3,18.3,19.3,20.2/rA:47OON2CCCCC3CCC3C3C3C3C3CC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s5;s6;s7;s8;s8;s11;s12;s1s13s14;s1;s16;s17;s3s17;s18;s2s3s20;s2;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s10;s10;s10;s11;s12;s13;s14;s16;s16;s18;s19;s20;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.0236472 0.0694770 0.0675223</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= 16653 NPrTT= 83973 LenC2= 12446 LenP2D= 38584.</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= 270 RedAO= T EigKep= 7.00D-04 NBF= 270</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270</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= 249 249 249 250 250 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">-942.555974355771</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-942.672109985090</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.116135629319</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-942.915835244110</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.243725259021</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-942.921596719848</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005761475738</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-942.941220575078</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.019623855229</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-942.942403850281</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001183275203</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-942.942449639431</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000045789150</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-942.942462478129</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000012838698</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-942.942431475987</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000031002142</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-942.942435983118</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004507131</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-942.942433848393</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002134725</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-942.942436615188</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002766795</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-942.942436681043</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000065855</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-942.942436681845</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000803</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-942.942436681986</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000141</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-942.942436681983</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000004</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">-942.942436682</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.381022316820e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.433378394986e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.932636692532e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      241036 IEndB=      241036 NGot=   402653184 MDV=   402501959</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402501959 LenY=   402428618</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    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= 402652440 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">IRaf= 620000000 NMat= 144 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 144 NMatS0= 144 NMatT0= 0 NMatD0= 144 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Integrals replicated using symmetry in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 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= 1.53D-14 1.00D-09 XBig12= 5.08D+02 1.12D+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= 1.53D-14 1.00D-09 XBig12= 1.65D+02 1.93D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">141 vectors produced by pass 2 Test12= 1.53D-14 1.00D-09 XBig12= 5.51D-01 5.76D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">141 vectors produced by pass 3 Test12= 1.53D-14 1.00D-09 XBig12= 2.98D-04 1.62D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">78 vectors produced by pass 4 Test12= 1.53D-14 1.00D-09 XBig12= 2.68D-08 1.45D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">9 vectors produced by pass 5 Test12= 1.53D-14 1.00D-09 XBig12= 1.24D-12 9.38D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 1.53D-14 1.00D-09 XBig12= 8.80D-16 2.03D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.24D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 653 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 227.24 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">342.966 10.217 203.850 12.866 -9.188 134.913</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">509.652 16.106 412.157 41.337 -31.547 221.223</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">PT5105.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Fri Oct  6 00:59:00 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="81">-18.79395 -18.79242 -13.99821 -9.99079 -9.96744 -9.96315 -9.93850 -9.93544 -9.92708 -9.92386 -9.91710 -9.90720 -9.90653 -9.90470 -9.90319 -9.90166 -9.89646 -9.89168 -9.88717 -9.88273 -9.87957 -9.87783 -0.97550 -0.97107 -0.86113 -0.77826 -0.74815 -0.73426 -0.71198 -0.68637 -0.67763 -0.66539 -0.65416 -0.63000 -0.61717 -0.58159 -0.57067 -0.55560 -0.55074 -0.53912 -0.51968 -0.48738 -0.47825 -0.47743 -0.45080 -0.44064 -0.42740 -0.41890 -0.41343 -0.40774 -0.40753 -0.40331 -0.39887 -0.39045 -0.38086 -0.37488 -0.36589 -0.35588 -0.35519 -0.35191 -0.34720 -0.34140 -0.33958 -0.33089 -0.32502 -0.31573 -0.30986 -0.29669 -0.29446 -0.28892 -0.28556 -0.28236 -0.27574 -0.26674 -0.26335 -0.26151 -0.25642 -0.22611 -0.21302 -0.20167 -0.18896</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="189">-0.05979 -0.04128 -0.03542 -0.02381 0.04598 0.05363 0.07552 0.08124 0.08668 0.08865 0.09080 0.09714 0.10176 0.10533 0.10920 0.11188 0.12692 0.13346 0.14236 0.14516 0.14837 0.15317 0.15637 0.16055 0.16107 0.16407 0.16655 0.16984 0.17313 0.17703 0.18154 0.18214 0.18376 0.18450 0.19094 0.19336 0.19780 0.20460 0.21021 0.21605 0.21885 0.21947 0.23217 0.23339 0.24008 0.24758 0.25170 0.26062 0.27221 0.27353 0.27537 0.28129 0.28248 0.29431 0.30229 0.30541 0.31049 0.31421 0.32062 0.32379 0.32485 0.32763 0.33201 0.33906 0.34156 0.34421 0.34986 0.35166 0.35839 0.36372 0.36967 0.37897 0.38045 0.38771 0.39221 0.39587 0.40193 0.40831 0.41416 0.41618 0.42228 0.42983 0.43131 0.43280 0.43857 0.44037 0.45274 0.45705 0.47199 0.47770 0.49025 0.49692 0.50306 0.52003 0.52974 0.53852 0.54309 0.55052 0.57790 0.59605 0.60166 0.61485 0.61873 0.62544 0.63347 0.63957 0.64467 0.66395 0.67692 0.69617 0.71962 0.72384 0.75553 0.77939 0.78088 0.79000 0.81075 0.84171 0.85924 0.87901 0.88111 0.88516 0.89552 0.91174 0.91797 0.93116 0.94318 0.94889 0.95457 0.98124 1.00765 1.01295 1.02118 1.03257 1.03647 1.05112 1.06041 1.06211 1.07349 1.07853 1.08106 1.09115 1.10346 1.10841 1.11549 1.13888 1.14738 1.15252 1.16559 1.18396 1.19297 1.19865 1.21817 1.22808 1.26539 1.28983 1.30977 1.34844 1.35680 1.36597 1.38264 1.39952 1.45233 1.47627 1.50079 1.77081 1.81725 22.31619 22.33841 22.47801 22.50212 22.52344 22.54649 22.56689 22.57760 22.58661 22.60057 22.62702 22.65511 22.66104 22.67456 22.68777 22.70118 22.72334 22.73590 22.79125 31.53992 41.55250 41.56874</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 H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="47">-0.285409 -0.264555 -0.037274 0.016364 -0.621186 -0.393654 -0.415830 0.521427 -0.718570 -0.714136 -0.400913 -0.419251 -0.394236 -0.355937 0.361328 -0.399628 0.404259 -0.303314 -0.497229 -0.304333 0.130070 -0.510744 0.201097 0.208500 0.202084 0.204422 0.193819 0.208355 0.222371 0.211227 0.222206 0.214694 0.215891 0.221015 0.212677 0.231542 0.229517 0.247608 0.244207 0.219816 0.222817 0.237332 0.276500 0.254159 0.236615 0.237434 0.226848</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="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="22">O O N 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="22">-0.285409 -0.264555 -0.037274 0.217461 -0.210602 0.004587 0.014895 0.521427 -0.070443 -0.064554 -0.169371 -0.189733 -0.146627 -0.111730 0.361328 0.043004 0.404259 -0.065982 -0.220729 -0.050174 0.130070 0.190153</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">-4.89420800e-01 -7.13621710e-01 1.93119499e-02</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.42966447e+02 1.02165797e+01 2.03850097e+02 1.28659256e+01 -9.18804474e+00 1.34912900e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-10.4410 -0.0010 0.0004 0.0012 1.1176 6.6276 11.0850 20.2482 29.1813</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">1.7469 19.5938 27.9720 39.0241 52.3066 59.1259 79.3465 93.0845 114.8081 117.5710 141.8106 148.3285 169.7681 183.5136 194.3544 211.9680 225.0961 244.8435 272.6991 293.5649 319.8967 323.6944 346.7335 352.7355 412.3725 418.1486 438.5285 459.7403 465.7022 512.0154 521.7317 528.1780 549.6741 589.2847 626.3741 634.8366 713.8816 738.9656 744.3345 747.6546 762.7696 778.6503 803.3537 814.7869 821.7537 823.8443 836.0950 842.4829 896.7625 928.6202 934.2059 940.9978 962.1590 964.5163 966.4282 970.9865 990.0414 997.7411 1004.5561 1006.0908 1019.3317 1027.1141 1055.2405 1077.9363 1113.5372 1122.9353 1124.7184 1149.5977 1149.9617 1153.4650 1178.2758 1186.1216 1204.9259 1213.5551 1222.5137 1227.9347 1248.1132 1259.4507 1270.3742 1275.4630 1285.5660 1306.3251 1320.2064 1323.7481 1336.4005 1347.6800 1350.9824 1355.6390 1379.9044 1386.3479 1391.6143 1392.4356 1415.8196 1425.1373 1448.4682 1464.4652 1466.2765 1468.2822 1470.5842 1477.3073 1480.0458 1481.7478 1485.9912 1490.1944 1495.4442 1501.1049 1555.3288 1584.2861 1605.6432 1621.9894 2927.1334 2943.2693 2964.2432 2973.3595 2973.4574 2978.8475 2979.5928 2984.5108 2998.1778 3012.3453 3025.6171 3031.3513 3066.4225 3070.0078 3071.8392 3074.5511 3098.0140 3117.0306 3124.1041 3126.7070 3137.1022 3157.7423 3163.4211 3171.5908 3183.0071</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="135">4.1310 4.2743 3.9730 3.4888 4.6389 3.9614 4.0089 2.7895 2.8875 2.0148 1.6705 2.0128 3.4202 2.3623 3.5387 1.8397 1.1444 3.3220 3.0865 1.9889 2.8721 3.5620 4.3808 2.3049 2.9776 3.7923 4.5313 2.9151 4.4455 2.7161 2.6850 2.4891 3.3189 5.3178 7.8872 6.8107 3.2560 3.6148 3.0661 2.1923 1.6619 3.1703 1.4279 1.4435 3.6144 1.7039 2.9149 1.9913 1.5965 1.4900 1.3745 1.5385 1.5993 1.3669 1.7292 8.4832 6.0386 3.3677 2.4477 1.4785 1.7195 1.7196 2.4386 1.5095 1.2548 1.3748 1.3646 1.8440 1.4334 2.2569 1.2884 1.2756 1.2026 1.8228 2.7536 2.8650 1.2806 3.3620 1.2764 1.1082 1.5997 1.3200 1.9359 1.9929 1.5593 1.5340 2.5814 1.3863 3.6304 1.2226 1.8123 1.2779 3.1473 1.3023 1.0512 1.0655 1.0623 1.0668 1.2600 1.0565 2.0343 1.0759 1.0568 1.0594 1.0788 2.2649 6.6264 7.0166 5.9762 6.4604 1.0558 1.0813 1.0597 1.0399 1.0564 1.1039 1.0391 1.0608 1.0292 1.1000 1.1002 1.0997 1.0993 1.0990 1.0992 1.0997 1.1041 1.0891 1.0891 1.0909 1.1047 1.0937 1.0953 1.0921 1.0958</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="135">0.0000 0.0010 0.0018 0.0031 0.0075 0.0082 0.0149 0.0142 0.0224 0.0164 0.0198 0.0261 0.0581 0.0469 0.0788 0.0487 0.0342 0.1173 0.1352 0.1010 0.1732 0.2199 0.3103 0.1690 0.2983 0.3907 0.5134 0.3630 0.5681 0.4195 0.4306 0.4091 0.5908 1.0880 1.8232 1.6172 0.9776 1.1630 1.0009 0.7220 0.5697 1.1325 0.5429 0.5646 1.4380 0.6814 1.2006 0.8328 0.7564 0.7570 0.7067 0.8026 0.8723 0.7492 0.9516 4.7123 3.4873 1.9752 1.4553 0.8817 1.0527 1.0688 1.5999 1.0334 0.9167 1.0214 1.0170 1.4359 1.1169 1.7692 1.0539 1.0574 1.0287 1.5816 2.4247 2.5452 1.1754 3.1421 1.2137 1.0622 1.5577 1.3272 1.9880 2.0575 1.6408 1.6415 2.7759 1.5010 4.0729 1.3845 2.0679 1.4598 3.7171 1.5584 1.2994 1.3464 1.3457 1.3550 1.6055 1.3585 2.6255 1.3917 1.3749 1.3860 1.4215 3.0069 9.4443 10.3763 9.0777 10.0140 5.3299 5.5190 5.4860 5.4169 5.5031 5.7715 5.4353 5.5672 5.4507 5.8811 5.9341 5.9540 6.0903 6.1028 6.1113 6.1245 6.2436 6.2346 6.2628 6.2838 6.4057 6.4252 6.4577 6.4726 6.5413</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="135">0.1478 0.1595 0.6640 0.0108 0.0656 0.1448 0.2225 0.1421 12.9468 2.6208 0.9291 0.6414 0.5854 2.1835 1.2739 1.7540 0.1009 1.9278 1.7884 0.1461 0.0501 9.5712 0.3055 0.2406 0.2007 1.6748 2.1579 1.0521 1.1577 3.6757 8.8567 9.4245 12.5935 25.3067 0.5549 0.7181 3.8124 13.5042 1.0372 18.6033 6.4225 1.5658 27.4795 2.1329 0.8524 53.8948 10.3763 41.2477 5.0984 2.7489 10.2528 1.2607 0.7235 2.2029 0.9539 66.7983 44.8054 30.3785 22.2925 2.7037 4.3296 6.2957 1.3189 4.3534 0.2530 18.1775 13.2352 30.5036 8.5441 1.8440 68.9892 21.1906 6.6404 140.8429 45.4683 199.7121 0.2004 181.2109 1.3045 4.7945 7.0885 0.9273 20.0648 30.0597 2.0111 0.5978 21.8897 0.2088 6.2566 16.0474 106.5349 14.5166 1.1245 9.9574 12.6192 0.1275 51.8189 5.2172 148.0597 9.8426 98.4887 29.3231 8.2564 3.0278 1.9600 154.4245 17.1068 4.0149 88.5007 43.4486 30.2506 15.3375 21.6066 35.2601 52.2421 27.9047 57.8475 18.3037 57.1493 16.7291 23.9756 41.5718 54.1298 46.7999 94.8201 39.3924 31.6945 20.0136 25.0573 12.2483 29.1707 17.6139 4.8028 8.9167 4.4824</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="47">8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
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                  <bond atomRefs2="a11 a36" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a37" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a38" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a39" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a41" order="S"/>
                  <bond atomRefs2="a16 a40" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a42" order="S"/>
                  <bond atomRefs2="a19 a43" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a44" order="S"/>
                  <bond atomRefs2="a22 a45" order="S"/>
                  <bond atomRefs2="a22 a46" order="S"/>
                  <bond atomRefs2="a22 a47" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">274.2087999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C19H25NO2/c1-4-15(5-2)12-16-6-9-18(10-7-16)22-14-17-8-11-19(21-3)20-13-17/h6-11,13,15H,4-5,12,14H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,22,6,7,11,12,18,13,14,20,5,19,16,4,8,17,15,21,3,2,1/E:(1,2)(4,5)(6,7)(9,10)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,13.3,16.3,17.3,18.3,19.3,20.2/rA:47OON2CCCCC3CCC3C3C3C3C3CC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s5;s6;s7;s8;s8;s11;s12;s1s13s14;s1;s16;s17;s3s17;s18;s2s3s20;s2;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s10;s10;s10;s11;s12;s13;s14;s16;s16;s18;s19;s20;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
