<?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-KIMIK2023</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000129944</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">4-Jul-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-0.4488"
                        y3="0.8211"
                        z3="-0.5935"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.0417"
                        y3="2.3428"
                        z3="1.0889"/>
                  <atom elementType="O" id="a3" x3="2.5877" y3="2.2694" z3="0.6747"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-3.0187"
                        y3="-0.6965"
                        z3="1.2624"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-2.6182"
                        y3="-0.0833"
                        z3="-1.2308"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.8398"
                        y3="0.8606"
                        z3="-0.2963"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-4.1052"
                        y3="0.0361"
                        z3="-0.8682"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.1862"
                        y3="-1.5313"
                        z3="-0.9400"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.0623"
                        y3="0.4303"
                        z3="1.1648"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-4.2926"
                        y3="-0.3045"
                        z3="0.6197"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.4560"
                        y3="-1.8565"
                        z3="0.5377"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.3511"
                        y3="1.6186"
                        z3="0.1822"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.8149"
                        y3="1.4812"
                        z3="-0.2361"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.2919"
                        y3="0.0424"
                        z3="-0.0894"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.9937"
                        y3="2.1179"
                        z3="-1.6208"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.1549"
                        y3="-0.8173"
                        z3="-1.1596"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.8459"
                        y3="-0.3569"
                        z3="1.1092"/>
                  <atom elementType="C"
                        id="a18"
                        x3="2.5915"
                        y3="-2.1353"
                        z3="-1.0251"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.2826"
                        y3="-1.6748"
                        z3="1.2437"/>
                  <atom elementType="C"
                        id="a20"
                        x3="3.1553"
                        y3="-2.5640"
                        z3="0.1764"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.4360"
                        y3="0.1600"
                        z3="-2.2827"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.1993"
                        y3="1.8868"
                        z3="-0.4515"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-4.7000"
                        y3="-0.6464"
                        z3="-1.4869"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-4.4637"
                        y3="1.0528"
                        z3="-1.0677"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.1225"
                        y3="-1.6674"
                        z3="-1.1668"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.7434"
                        y3="-2.2245"
                        z3="-1.5815"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-1.1370"
                        y3="0.1277"
                        z3="1.6700"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.4586"
                        y3="1.2756"
                        z3="1.7420"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-4.7246"
                        y3="0.5543"
                        z3="1.1488"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-5.0255"
                        y3="-1.1139"
                        z3="0.7276"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-3.1423"
                        y3="-2.7092"
                        z3="0.6144"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-1.5278"
                        y3="-2.1830"
                        z3="1.0234"/>
                  <atom elementType="H"
                        id="a33"
                        x3="1.3682"
                        y3="1.6529"
                        z3="-2.3896"/>
                  <atom elementType="H"
                        id="a34"
                        x3="1.7319"
                        y3="3.1829"
                        z3="-1.5967"/>
                  <atom elementType="H"
                        id="a35"
                        x3="3.0396"
                        y3="2.0599"
                        z3="-1.9441"/>
                  <atom elementType="H"
                        id="a36"
                        x3="2.3206"
                        y3="3.1996"
                        z3="0.5785"/>
                  <atom elementType="H"
                        id="a37"
                        x3="1.7085"
                        y3="-0.5163"
                        z3="-2.1007"/>
                  <atom elementType="H"
                        id="a38"
                        x3="2.9412"
                        y3="0.3047"
                        z3="1.9642"/>
                  <atom elementType="H"
                        id="a39"
                        x3="2.4889"
                        y3="-2.8289"
                        z3="-1.8546"/>
                  <atom elementType="H"
                        id="a40"
                        x3="3.7173"
                        y3="-2.0105"
                        z3="2.1808"/>
                  <atom elementType="H"
                        id="a41"
                        x3="3.4933"
                        y3="-3.5907"
                        z3="0.2818"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a3 a36" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a15 a34" order="S"/>
                  <bond atomRefs2="a15 a35" order="S"/>
                  <bond atomRefs2="a15 a33" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a37" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a38" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a39" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a40" order="S"/>
                  <bond atomRefs2="a20 a41" order="S"/>
               </bondArray>
               <formula concise="C 16 H 21 N 1 O 3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">254.17609999999985</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/C16H21NO3/c1-16(19,13-5-3-2-4-6-13)15(18)20-14-11-17-9-7-12(14)8-10-17/h2-6,12,14,19H,7-11H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,20,18,19,16,17,7,8,10,11,9,5,14,6,12,13,4,2,3,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,13.3,15.3,18.1/rA:41OO1ONCCCCCCCC3CC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s5;s5;s5;s4s6;s4s7;s4s8;s1s2;s3s12;s13;s13;s14;s14;s16;s17;s18s19;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s15;s15;s15;s3;s16;s17;s18;s19;s20;/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-4352.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=000129944.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000129944</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="41">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="41">16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="41">15.9949146 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 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="41">0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="41">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="43">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="43">1 1 2 3 3 4 4 4 5 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 13 13 14 14 15 15 15 16 16 17 17 18 18 19 19 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="43">6 12 12 13 36 9 10 11 6 7 8 21 9 22 10 23 24 11 25 26 27 28 29 30 31 32 13 14 15 16 17 33 34 35 18 37 19 38 20 39 20 40 41</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="43">1.4229 1.3702 1.2251 1.4311 0.9726 1.4812 1.4797 1.479 1.5395 1.5352 1.5388 1.0949 1.5393 1.0984 1.5378 1.0965 1.0964 1.5369 1.0961 1.0966 1.0968 1.0976 1.0973 1.0972 1.0973 1.0973 1.5286 1.5229 1.5345 1.3796 1.3795 1.0948 1.097 1.0963 1.3949 1.0842 1.3949 1.0853 1.3947 1.0861 1.395 1.0862 1.086</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="43">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="80">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="80">6 13 9 9 10 6 6 6 7 7 8 1 1 1 5 5 9 5 5 5 10 10 23 5 5 5 11 11 25 4 4 4 6 6 27 4 4 4 7 7 29 4 4 4 8 8 31 1 1 2 3 3 3 12 12 14 13 13 16 13 13 13 33 33 34 14 14 18 14 14 19 16 16 20 17 17 20 18 18 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="80">1 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="80">12 36 10 11 11 7 8 21 8 21 21 5 9 22 9 22 22 10 23 24 23 24 24 11 25 26 25 26 26 6 27 28 27 28 28 7 29 30 29 30 30 8 31 32 31 32 32 2 13 13 12 14 15 14 15 15 16 17 17 33 34 35 34 35 35 18 37 37 19 38 38 20 39 39 20 40 40 19 41 41</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="80">115.8659 108.3923 109.0102 108.5851 108.814 107.3782 108.6798 111.2708 107.4859 111.7649 110.1164 110.5154 109.3775 108.4441 109.3714 108.7578 110.3641 109.2276 110.1041 110.2347 109.996 109.9741 107.2865 109.3611 110.4984 109.9768 110.0614 109.8462 107.0715 111.6254 107.7281 108.5471 113.1032 109.6369 105.9532 111.9624 109.6841 109.689 109.9471 109.872 105.4828 111.8357 109.7117 109.7743 109.9643 109.8794 105.4804 125.1596 110.5971 124.2432 107.0647 106.8523 106.4306 111.0086 108.7367 116.2594 118.8767 118.8788 122.2445 113.009 110.8053 110.8138 106.944 108.3929 106.591 118.8764 122.7677 118.3505 118.8811 122.9101 118.198 120.0004 120.0115 119.9877 119.9937 120.0325 119.9731 120.0039 119.9996 119.9963</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="80">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="125">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="125">12 12 12 6 6 36 36 36 10 10 10 11 11 11 9 9 9 11 11 11 9 9 9 10 10 10 7 7 7 8 8 8 21 21 21 6 6 6 8 8 8 21 21 21 6 6 6 7 7 7 21 21 21 1 1 1 5 5 5 22 22 22 5 5 5 23 23 23 24 24 24 5 5 5 25 25 25 26 26 26 1 1 1 2 2 2 3 3 12 12 15 15 3 3 3 12 12 12 14 14 14 13 13 17 17 13 13 16 16 14 14 37 37 14 14 38 38 16 16 39 39 17 17 40 40</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="125">1 1 1 1 1 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="125">6 6 6 12 12 13 13 13 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="125">5 9 22 2 13 12 14 15 6 27 28 6 27 28 7 29 30 7 29 30 8 31 32 8 31 32 1 9 22 1 9 22 1 9 22 10 23 24 10 23 24 10 23 24 11 25 26 11 25 26 11 25 26 4 27 28 4 27 28 4 27 28 4 29 30 4 29 30 4 29 30 4 31 32 4 31 32 4 31 32 3 14 15 3 14 15 16 17 16 17 16 17 33 34 35 33 34 35 33 34 35 18 37 18 37 19 38 19 38 20 39 20 39 20 40 20 40 19 41 19 41 18 41 18 41</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="125">-179.637 -59.171 61.2371 -0.0055 179.8684 -62.8114 178.1871 53.3462 -56.7476 178.5108 64.2042 61.6582 -63.0835 -177.39 60.4272 -61.9126 -177.3252 -57.8349 179.8253 64.4127 -58.7673 178.9374 63.4637 59.7624 -62.5329 -178.0065 -178.8972 60.6331 -59.9615 65.1163 -55.3533 -175.948 -56.2972 -176.7668 62.6386 -57.1921 -178.0772 63.7477 59.5804 -61.3047 -179.4798 -179.4857 59.6292 -58.5459 58.1744 -63.1267 178.8796 -57.7425 -179.0437 62.9626 -179.7079 58.991 -59.0028 -124.8862 -3.2019 114.799 -3.7243 117.96 -124.0391 115.8858 -122.4299 -4.429 -2.1943 119.9954 -124.3374 118.7567 -119.0536 -3.3864 -123.2927 -1.103 114.5642 -1.2279 120.9228 -123.3988 120.3374 -117.5119 -1.8334 -122.0126 0.1381 115.8166 -176.1505 -59.8718 69.2319 3.7248 120.0035 -110.8928 -153.5856 26.4317 90.0049 -89.9777 -34.9655 145.0518 -174.5346 -54.5299 63.5838 -59.5045 60.5002 178.6138 66.6154 -173.3799 -55.2662 -179.9833 -0.8415 -0.0012 179.1406 179.9888 1.2107 0.0067 -178.7714 -0.003 179.7557 -179.183 0.5757 -0.008 -179.7047 178.8281 -0.8687 0.0017 179.8713 -179.7571 0.1126 0.0039 -179.8658 179.7008 -0.1688</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="125">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">246</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">246</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">41</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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= 13203 NPrTT= 66913 LenC2= 12049 LenP2D= 38905.</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= 242 RedAO= T EigKep= 7.41D-04 NBF= 242</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242</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 19 out of a maximum of 246</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="117">0.00082 0.00227 0.00304 0.00319 0.00623 0.00659 0.01148 0.01324 0.01632 0.02019 0.02146 0.02155 0.02162 0.02169 0.02184 0.02219 0.02231 0.02270 0.02308 0.02362 0.02610 0.03493 0.03629 0.04047 0.04295 0.04446 0.04559 0.04779 0.04903 0.05114 0.05346 0.05447 0.05613 0.05713 0.05786 0.06087 0.06742 0.06934 0.07030 0.07497 0.07588 0.07730 0.07947 0.08063 0.08336 0.08651 0.08782 0.09226 0.09326 0.09481 0.09870 0.11457 0.13099 0.14605 0.15189 0.15753 0.15980 0.15995 0.16003 0.16029 0.16049 0.16102 0.16383 0.16831 0.18001 0.18315 0.18600 0.21955 0.22022 0.22499 0.23383 0.25008 0.25138 0.25537 0.26774 0.27569 0.27711 0.27773 0.28554 0.28802 0.29549 0.31078 0.31828 0.32813 0.33078 0.33168 0.33890 0.33965 0.33981 0.33989 0.33994 0.33996 0.34062 0.34073 0.34103 0.34110 0.34147 0.34216 0.34260 0.34362 0.34564 0.35259 0.35270 0.35306 0.35577 0.35865 0.38400 0.41917 0.42496 0.43286 0.46173 0.46536 0.47666 0.48367 0.50638 0.53145 0.88526</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-3.95421345D-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">0.00087430 0.00000066</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000035 0.00000009</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="248">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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="248">2.85377 2.59994 2.37901 2.76700 1.88663 2.81179 2.82544 2.82734 2.91180 2.94171 2.93597 2.08628 2.96457 2.08823 2.97720 2.08931 2.09206 2.97232 2.08639 2.09010 2.08827 2.08500 2.08802 2.08725 2.08745 2.08816 2.93278 2.93239 2.91557 2.68172 2.67425 2.08154 2.08444 2.08385 2.66864 2.07009 2.67141 2.06701 2.67301 2.07138 2.67052 2.07115 2.07083 2.03173 1.87094 1.90831 1.91084 1.91149 1.86567 1.92552 1.91296 1.90443 1.92728 1.92708 1.86601 1.93971 1.86138 1.89905 1.94900 1.94721 1.88757 1.90319 1.92455 1.94117 1.93860 1.86881 1.88792 1.91922 1.90052 1.94342 1.93962 1.87293 1.94003 1.89657 1.90285 1.91602 1.92758 1.87950 1.94062 1.88461 1.88079 1.93954 1.93976 1.87581 1.94280 1.88232 1.87669 1.94223 1.93978 1.87699 2.16625 1.98389 2.13300 1.85845 1.93413 1.86611 1.89915 1.95986 1.94440 2.11754 2.08527 2.07986 1.94110 1.92347 1.89100 1.90722 1.90470 1.89567 2.10110 2.09262 2.08945 2.10082 2.06839 2.11388 2.09913 2.08973 2.09432 2.10039 2.08798 2.09480 2.08506 2.09841 2.09972 2.89780 -1.31525 0.81057 -0.05509 3.07751 0.37894 -1.68373 2.47736 -1.04815 3.12471 1.08076 1.04600 -1.06433 -3.10828 1.01251 -1.11952 -3.14089 -1.08123 3.06992 1.04855 -1.07425 3.07371 1.05423 1.01795 -1.11728 -3.13676 -3.13260 1.05419 -1.10278 1.08202 -1.01438 3.11184 -1.04356 -3.13997 0.98625 -1.08209 3.08797 1.04074 1.00017 -1.11296 3.12300 3.12131 1.00818 -1.03904 0.98338 -1.14234 3.09327 -1.06133 3.09613 1.04856 3.10059 0.97487 -1.07270 -2.05284 0.04601 2.11589 -0.00269 2.09616 -2.11715 2.15534 -2.02900 0.04088 0.05762 2.15748 -2.03755 2.14700 -2.03632 0.05183 -2.05653 0.04333 2.13149 0.05069 2.15095 -2.04077 2.16145 -2.02148 0.06998 -2.03472 0.06554 2.15700 2.84883 -1.34878 0.81204 -0.30156 1.78401 -2.33835 3.10048 -0.07573 1.06272 -2.11350 -1.10728 1.99969 3.12094 -1.04434 1.02755 -1.13005 0.98785 3.05975 1.00534 3.12324 -1.08805 3.11219 -0.03611 0.00512 3.14001 -3.11435 0.01261 -0.00663 3.12033 -0.00021 3.14134 -3.13512 0.00644 0.00326 3.14085 -3.12332 0.01427 -0.00321 3.13952 3.13842 -0.00204 0.00170 -3.14103 -3.13587 0.00458</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">0.000059 0.000009 0.005063 0.000874</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">-5.643345e-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="43">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="43">1 1 2 3 3 4 4 4 5 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 13 13 14 14 15 15 15 16 16 17 17 18 18 19 19 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="43">6 12 12 13 36 9 10 11 6 7 8 21 9 22 10 23 24 11 25 26 27 28 29 30 31 32 13 14 15 16 17 33 34 35 18 37 19 38 20 39 20 40 41</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="43">1.5101 1.3758 1.2589 1.4642 0.9984 1.4879 1.4952 1.4962 1.5409 1.5567 1.5536 1.104 1.5688 1.105 1.5755 1.1056 1.1071 1.5729 1.1041 1.106 1.1051 1.1033 1.1049 1.1045 1.1046 1.105 1.552 1.5518 1.5429 1.4191 1.4152 1.1015 1.103 1.1027 1.4122 1.0954 1.4136 1.0938 1.4145 1.0961 1.4132 1.096 1.0958</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="43">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="80">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="80">6 13 9 9 10 6 6 6 7 7 8 1 1 1 5 5 9 5 5 5 10 10 23 5 5 5 11 11 25 4 4 4 6 6 27 4 4 4 7 7 29 4 4 4 8 8 31 1 1 2 3 3 3 12 12 14 13 13 16 13 13 13 33 33 34 14 14 18 14 14 19 16 16 20 17 17 20 18 18 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="80">1 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="80">12 36 10 11 11 7 8 21 8 21 21 5 9 22 9 22 22 10 23 24 23 24 24 11 25 26 25 26 26 6 27 28 27 28 28 7 29 30 29 30 30 8 31 32 31 32 32 2 13 13 12 14 15 14 15 15 16 17 17 33 34 35 34 35 35 18 37 37 19 38 38 20 39 39 20 40 40 19 41 41</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="80">116.4094 107.1971 109.338 109.483 109.5203 106.895 110.3241 109.6047 109.1157 110.4251 110.4135 106.9148 111.1371 106.6493 108.8076 111.6694 111.5671 108.1496 109.0446 110.2688 111.2208 111.0733 107.0752 108.1696 109.9635 108.8919 111.35 111.1321 107.3109 111.1555 108.6653 109.0253 109.78 110.4421 107.6873 111.1894 107.98 107.7611 111.1274 111.1398 107.4758 111.3143 107.8491 107.5264 111.2814 111.1415 107.5436 124.1173 113.6686 122.212 106.4811 110.8177 106.92 108.8135 112.2919 111.4057 121.3261 119.4773 119.1674 111.2166 110.2067 108.3466 109.2755 109.1311 108.6137 120.3839 119.8982 119.7168 120.3679 118.51 121.1166 120.2711 119.7329 119.996 120.3434 119.6327 120.0235 119.4651 120.23 120.3048</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="80">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="124">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="124">12 12 12 6 6 36 36 36 10 10 10 11 11 11 9 9 9 11 11 11 9 9 9 10 10 10 7 7 7 8 8 8 21 21 21 6 6 6 8 8 8 21 21 21 6 6 6 7 7 7 21 21 21 1 1 1 5 5 5 22 22 22 5 5 5 23 23 23 24 24 24 5 5 5 25 25 25 26 26 26 1 1 1 2 2 2 3 3 12 12 15 15 3 3 3 12 12 12 14 14 14 13 13 17 17 13 13 16 16 14 14 37 37 14 14 38 38 16 16 39 39 17 17 40</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="124">1 1 1 1 1 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="124">6 6 6 12 12 13 13 13 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="124">5 9 22 2 13 12 14 15 6 27 28 6 27 28 7 29 30 7 29 30 8 31 32 8 31 32 1 9 22 1 9 22 1 9 22 10 23 24 10 23 24 10 23 24 11 25 26 11 25 26 11 25 26 4 27 28 4 27 28 4 27 28 4 29 30 4 29 30 4 29 30 4 31 32 4 31 32 4 31 32 3 14 15 3 14 15 16 17 16 17 16 17 33 34 35 33 34 35 33 34 35 18 37 18 37 19 38 19 38 20 39 20 39 20 40 20 40 19 41 19 41 18 41 18</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="124">166.0315 -75.3585 46.4422 -3.1563 176.3286 21.7119 -96.4709 141.9422 -60.0543 179.0328 61.9227 59.9315 -60.9814 -178.0915 58.0128 -64.1439 -179.9595 -61.9501 175.8932 60.0776 -61.55 176.1105 60.4027 58.3241 -64.0154 -179.7232 -179.4846 60.4005 -63.1846 61.9951 -58.1198 178.2951 -59.7919 -179.9067 56.5082 -61.9992 176.9277 59.6302 57.3053 -63.7678 178.9347 178.8378 57.7647 -59.5328 56.3437 -65.4514 177.2314 -60.8096 177.3953 60.0781 177.6509 55.8558 -61.4614 -117.6188 2.6364 121.2315 -0.1542 120.101 -121.3039 123.4919 -116.2529 2.3422 3.3014 123.6145 -116.7429 123.0142 -116.6728 2.9698 -117.8303 2.4828 122.1253 2.9044 123.2403 -116.9278 123.842 -115.8222 4.0098 -116.5806 3.7552 123.5872 163.226 -77.2797 46.5265 -17.278 102.2163 -133.9776 177.6447 -4.3393 60.8893 -121.0946 -63.4422 114.5738 178.8165 -59.8364 58.8744 -64.7473 56.5997 175.3106 57.6015 178.9485 -62.3406 178.3153 -2.0687 0.2931 179.9092 -178.439 0.7227 -0.3798 178.7819 -0.0122 179.9855 -179.629 0.3687 0.1867 179.9573 -178.9528 0.8177 -0.1839 179.8811 179.8184 -0.1166 0.0973 -179.9677 -179.6723</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="124">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-0.4488"
                                 y3="0.8211"
                                 z3="-0.5935">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.0417"
                                 y3="2.3428"
                                 z3="1.0889">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a3" x3="2.5877" y3="2.2694" z3="0.6747">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-3.0187"
                                 y3="-0.6965"
                                 z3="1.2624">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.6182"
                                 y3="-0.0833"
                                 z3="-1.2308">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.8398"
                                 y3="0.8606"
                                 z3="-0.2963">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-4.1052"
                                 y3="0.0361"
                                 z3="-0.8682">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.1862"
                                 y3="-1.5313"
                                 z3="-0.9400">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.0623"
                                 y3="0.4303"
                                 z3="1.1648">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-4.2926"
                                 y3="-0.3045"
                                 z3="0.6197">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.4560"
                                 y3="-1.8565"
                                 z3="0.5377">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.3511"
                                 y3="1.6186"
                                 z3="0.1822">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.8149"
                                 y3="1.4812"
                                 z3="-0.2361">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.2919"
                                 y3="0.0424"
                                 z3="-0.0894">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.9937"
                                 y3="2.1179"
                                 z3="-1.6208">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.1549"
                                 y3="-0.8173"
                                 z3="-1.1596">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.8459"
                                 y3="-0.3569"
                                 z3="1.1092">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.5915"
                                 y3="-2.1353"
                                 z3="-1.0251">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.2826"
                                 y3="-1.6748"
                                 z3="1.2437">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.1553"
                                 y3="-2.5640"
                                 z3="0.1764">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.4360"
                                 y3="0.1600"
                                 z3="-2.2827">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.1993"
                                 y3="1.8868"
                                 z3="-0.4515">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.7000"
                                 y3="-0.6464"
                                 z3="-1.4869">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.4637"
                                 y3="1.0528"
                                 z3="-1.0677">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.1225"
                                 y3="-1.6674"
                                 z3="-1.1668">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.7434"
                                 y3="-2.2245"
                                 z3="-1.5815">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.1370"
                                 y3="0.1277"
                                 z3="1.6700">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.4586"
                                 y3="1.2756"
                                 z3="1.7420">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.7246"
                                 y3="0.5543"
                                 z3="1.1488">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-5.0255"
                                 y3="-1.1139"
                                 z3="0.7276">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.1423"
                                 y3="-2.7092"
                                 z3="0.6144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-1.5278"
                                 y3="-2.1830"
                                 z3="1.0234">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="1.3682"
                                 y3="1.6529"
                                 z3="-2.3896">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="1.7319"
                                 y3="3.1829"
                                 z3="-1.5967">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="3.0396"
                                 y3="2.0599"
                                 z3="-1.9441">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="2.3206"
                                 y3="3.1996"
                                 z3="0.5785">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="1.7085"
                                 y3="-0.5163"
                                 z3="-2.1007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="2.9412"
                                 y3="0.3047"
                                 z3="1.9642">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="2.4889"
                                 y3="-2.8289"
                                 z3="-1.8546">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="3.7173"
                                 y3="-2.0105"
                                 z3="2.1808">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="3.4933"
                                 y3="-3.5907"
                                 z3="0.2818">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a36" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a15 a35" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a37" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a38" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a39" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a40" order="S"/>
                           <bond atomRefs2="a20 a41" order="S"/>
                        </bondArray>
                        <formula concise="C 16 H 21 N 1 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">254.17609999999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H21NO3/c1-16(19,13-5-3-2-4-6-13)15(18)20-14-11-17-9-7-12(14)8-10-17/h2-6,12,14,19H,7-11H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,20,18,19,16,17,7,8,10,11,9,5,14,6,12,13,4,2,3,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,13.3,15.3,18.1/rA:41OO1ONCCCCCCCC3CC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s5;s5;s5;s4s6;s4s7;s4s8;s1s2;s3s12;s13;s13;s14;s14;s16;s17;s18s19;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s15;s15;s15;s3;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="861">0.000000 2.304728 0.000000 3.595308 2.662836 0.000000 3.514521 4.257931 6.369747 0.000000 2.435239 4.231468 6.022252 2.598550 0.000000 1.422944 2.710878 4.746611 2.498782 1.539527 0.000000 3.749793 5.065880 7.222401 2.501328 1.535221 2.477682 0.000000 2.944895 4.870725 6.312107 2.498102 1.538796 2.501105 2.478802 0.000000 2.418207 2.783207 5.024439 1.481184 2.512312 1.539311 2.908938 2.879828 0.000000 4.184929 5.029761 7.346190 1.479712 2.505373 2.865788 1.537847 2.893894 2.410664 0.000000 3.532422 4.875119 6.517724 1.478993 2.509609 2.908245 2.877212 1.536927 2.403686 2.405936 0.000000 1.370240 1.225097 2.380856 4.228720 3.702671 2.367186 4.844198 4.197510 2.863924 5.045163 4.481351 0.000000 2.384912 2.438225 1.431096 5.509226 4.805150 3.707506 6.126618 5.057611 4.254361 6.420489 5.475363 1.528582 0.000000 2.893428 3.482229 2.372947 5.529540 5.042586 4.217014 6.444335 4.822181 4.547806 6.631652 5.151857 2.514931 1.522890 0.000000 2.950058 3.396455 2.375944 6.431006 5.125134 4.246272 6.488211 5.590323 5.201797 7.099678 6.344668 2.489627 1.534520 2.596499 0.000000 3.127951 4.457245 3.616585 5.713739 4.829732 4.417948 6.324718 4.404903 4.974346 6.708139 5.022068 3.314775 2.500311 1.379558 2.975582 0.000000 3.891262 3.953103 2.674492 5.876422 5.950365 5.041182 7.237565 5.558819 4.971238 7.155455 5.539454 3.314507 2.500281 1.379492 3.782034 2.415968 0.000000 4.262629 5.608575 4.721305 6.227130 5.603034 5.398424 7.041689 4.816480 5.747680 7.310816 5.291250 4.535276 3.782156 2.389073 4.336120 1.394931 2.789742 0.000000 4.850584 5.216900 4.045165 6.376818 6.593593 5.919361 7.871905 5.890408 5.745052 7.723390 5.784720 4.535081 3.782101 2.389020 4.924550 2.789779 1.394868 2.416016 0.000000 5.004117 5.927069 4.892058 6.541042 6.439518 6.074731 7.782453 5.553777 6.096402 7.795708 5.667255 5.035644 4.281410 2.758520 5.147760 2.415917 2.416016 1.394724 1.394995 0.000000 2.690616 4.676000 6.199463 3.693354 1.094936 2.189082 2.191436 2.173876 3.478214 3.476586 3.467179 3.996395 4.899417 5.213198 4.888121 4.826265 6.298463 5.667955 6.964508 6.688048 0.000000 2.054296 2.689983 4.932553 3.206604 2.159648 1.098369 2.689086 3.452856 2.180043 3.214214 3.880297 2.641599 4.040385 4.868655 4.359119 5.174227 5.737945 6.281566 6.753512 6.991110 2.528074 0.000000 4.585239 6.104901 8.141559 3.223031 2.171764 3.445188 1.096532 2.720540 3.892076 2.172702 3.255593 5.781845 6.966714 7.163387 7.243266 6.864837 7.985246 7.456276 8.499158 8.255271 2.531655 3.707109 0.000000 4.049441 5.086168 7.364667 3.252298 2.173291 2.741687 1.096358 3.446866 3.337407 2.172293 3.882292 5.006464 6.347905 6.900443 6.567981 6.878342 7.756056 7.742199 8.531561 8.525150 2.526833 2.490535 1.766026 0.000000 2.641056 4.726311 5.714464 3.230980 2.179584 2.768226 3.447836 1.096093 3.274130 3.885693 2.172395 3.845659 4.405474 3.967661 4.923953 3.385864 4.758759 3.746039 5.021501 4.572488 2.511953 3.781996 3.734088 4.309632 0.000000 3.939164 5.940576 7.328452 3.240114 2.173339 3.462091 2.733790 1.096595 3.879952 3.306312 2.170030 5.239846 6.026642 5.720091 6.426360 5.113859 6.478277 5.364578 6.678069 6.164425 2.504399 4.298341 2.515479 3.736859 1.763421 0.000000 2.465331 2.538509 4.410316 2.094335 3.263911 2.213008 3.906541 3.265762 1.096802 3.353765 2.637975 2.578909 3.765487 3.854883 4.958986 4.442552 4.051275 5.127031 4.792035 5.282038 4.160803 2.953587 4.822885 4.406557 3.357086 4.322686 0.000000 3.114551 2.721555 5.252800 2.105447 3.272556 2.170209 3.325777 3.891788 1.097609 2.668301 3.355651 3.231879 4.713592 5.238517 5.642771 5.838141 5.585984 6.692876 6.474144 6.979219 4.176516 2.291778 4.375357 3.458971 4.348279 4.835025 1.751995 0.000000 4.624852 5.013170 7.525694 2.118372 3.241288 3.241019 2.172666 3.893108 2.665234 1.097319 3.366296 5.275394 6.748493 7.143280 7.433107 7.384952 7.625243 8.092287 8.312229 8.530075 4.143471 3.273172 2.896412 2.286798 4.824218 4.370517 3.650275 2.450901 0.000000 5.141567 6.075983 8.331286 2.118367 3.269948 3.885319 2.171642 3.319147 3.369904 1.097230 2.681389 6.055728 7.379318 7.453111 8.076428 7.430184 7.916919 7.882506 8.342991 8.326590 4.170160 4.287410 2.286595 2.869375 4.373617 3.431232 4.189286 3.650711 1.746666 0.000000 4.601846 5.946560 7.590981 2.118052 3.251891 3.907602 3.265264 2.172035 3.365383 2.665671 1.097264 5.578574 6.546498 6.131653 7.394289 5.898024 6.452649 5.991142 6.537992 6.314483 4.138159 4.811300 3.331221 4.327609 2.887492 2.283863 3.630912 4.197328 3.666018 2.470676 0.000000 3.578159 4.763995 6.073121 2.118864 3.267894 3.332034 3.891728 2.170977 2.671146 3.366876 1.097298 4.323198 5.117260 4.558600 6.155526 4.493652 4.740385 4.600789 4.842184 4.774306 4.152683 4.380584 4.327308 4.843822 2.286282 2.874876 2.431080 3.653038 4.210471 3.669384 1.746648 0.000000 2.686886 3.816247 3.355173 6.172656 4.499844 3.911638 5.906506 4.987407 5.088894 6.703130 5.958983 2.765832 2.206034 2.955986 1.094773 2.869440 4.297033 4.208180 5.285772 5.249793 4.088045 4.066694 6.551694 6.009875 4.327033 5.708985 5.008255 5.644189 7.130877 7.632268 6.956762 5.894872 0.000000 3.367486 3.326240 2.593479 6.767008 5.452093 4.454342 6.671192 6.164937 5.440463 7.305408 6.891279 2.741921 2.180345 3.528214 1.096971 4.046182 4.592720 5.417462 5.836933 6.180357 5.194219 4.294845 7.486316 6.572870 5.644274 7.019154 5.313771 5.687267 7.492243 8.338304 7.960128 6.803194 1.761212 0.000000 3.940518 4.332843 2.665749 7.387989 6.092028 5.287921 7.503432 6.419807 6.192757 8.119397 7.190211 3.455999 2.179919 2.840647 1.096264 3.110694 3.898857 4.317992 4.916208 5.088257 5.805727 5.450128 8.211851 7.621144 5.640925 7.206292 5.851419 6.665783 8.492094 9.069555 8.216211 6.904303 1.776991 1.758379 0.000000 3.834113 2.564191 0.972558 6.644956 6.200221 4.852332 7.306954 6.708092 5.217526 7.484305 6.955697 2.556471 1.967792 3.227201 2.472622 4.379947 3.634044 5.577282 5.012755 5.837593 6.328576 4.818074 8.267189 7.303797 6.211980 7.728555 4.752151 5.281691 7.547032 8.520194 8.047266 6.631780 3.479794 2.253518 2.859963 0.000000 2.951988 4.627224 4.029387 5.804251 4.434473 4.212143 5.968527 4.188811 5.077251 6.592316 5.108850 3.407633 2.734604 2.167448 2.692704 1.084225 3.409185 2.134892 3.873619 3.386959 4.203259 4.875003 6.439142 6.451761 3.195585 4.796554 4.767576 5.944911 7.286303 7.328244 5.975855 4.797033 2.214655 3.733449 2.903990 4.621763 0.000000 4.277920 3.717216 2.376514 6.084023 6.423823 5.317598 7.599104 6.172156 5.068513 7.382863 5.986272 3.407415 2.737522 2.169715 4.127672 3.411052 1.085275 3.874507 2.134032 3.386961 6.853567 5.896048 8.438164 8.036455 5.495998 7.161251 4.092627 5.490889 7.713084 8.185958 6.922032 5.200550 4.821571 4.735657 4.285466 3.268907 4.326315 0.000000 4.852108 6.466422 5.692081 6.678059 5.831802 5.897317 7.256953 4.937289 6.360234 7.647450 5.578593 5.338445 4.653040 3.376256 4.977019 2.154325 3.875867 1.086130 3.400201 2.153885 5.776801 6.796009 7.521888 8.001591 3.855433 5.274168 5.857597 7.366153 8.514754 8.128665 6.149854 4.983367 4.650669 6.064759 4.920533 6.503162 2.453102 4.960570 0.000000 5.750747 5.854361 4.675669 6.924143 7.449273 6.727600 8.641555 6.694799 6.355591 8.337024 6.390080 5.338171 4.653225 3.376384 5.870830 3.875963 2.154543 3.400117 1.086193 2.154025 7.905505 7.558049 9.282442 9.320157 5.894727 7.479394 5.328888 7.009475 8.883068 8.907987 7.070778 5.374049 6.310890 6.721810 5.834572 5.627013 4.959753 2.451407 4.296882 0.000000 5.980826 6.953708 5.942664 7.193338 7.206958 6.970669 8.497846 6.163655 6.914682 8.457749 6.202185 6.084418 5.367440 3.844550 6.201355 3.400102 3.400174 2.153931 2.154140 1.086032 7.470007 7.933879 8.884108 9.311127 5.206067 6.650926 6.098629 7.825482 9.244814 8.882749 6.702153 5.267166 6.256818 7.246582 6.090136 6.897205 4.279457 4.278951 2.480597 2.480607 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5608950 0.2457364 0.2079275</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="69">-9.97622 -9.95505 -9.91128 -9.91083 -9.90967 -9.90890 -9.90674 -9.90025 -9.89933 -9.89917 -9.89822 -9.89768 -9.89443 -9.89286 -9.88395 -1.03851 -0.96494 -0.94531 -0.85993 -0.79047 -0.74083 -0.72244 -0.69057 -0.68468 -0.68041 -0.66713 -0.61843 -0.58615 -0.56432 -0.56085 -0.54820 -0.53781 -0.51573 -0.48817 -0.46996 -0.46338 -0.45980 -0.44774 -0.43245 -0.42232 -0.41610 -0.40469 -0.39973 -0.39018 -0.38658 -0.37273 -0.36577 -0.36284 -0.35776 -0.35403 -0.34584 -0.34298 -0.33600 -0.33313 -0.32825 -0.31842 -0.31065 -0.30779 -0.29843 -0.29433 -0.28053 -0.27020 -0.26819 -0.26154 -0.24329 -0.22871 -0.22615 -0.21609 -0.16076</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="168">-0.05258 -0.03198 -0.02545 0.05274 0.05824 0.07034 0.08936 0.09359 0.10137 0.10859 0.11364 0.11505 0.11824 0.12108 0.12244 0.13095 0.13188 0.14176 0.14604 0.14961 0.15252 0.15724 0.16389 0.16953 0.17069 0.17675 0.17875 0.18619 0.19718 0.19925 0.20840 0.21592 0.22188 0.22636 0.23114 0.23358 0.24589 0.25117 0.25556 0.26336 0.26769 0.27353 0.28079 0.28351 0.28689 0.29326 0.29906 0.30147 0.31466 0.31699 0.32597 0.32963 0.33551 0.34466 0.34958 0.35175 0.36060 0.36686 0.36952 0.37452 0.38198 0.39289 0.40096 0.40569 0.40902 0.41748 0.42022 0.43088 0.43176 0.43483 0.44293 0.44840 0.45822 0.46238 0.47011 0.48145 0.48817 0.49279 0.50438 0.51712 0.52220 0.53114 0.54837 0.55280 0.56759 0.57180 0.58646 0.60575 0.63329 0.64117 0.65617 0.66613 0.67712 0.68568 0.70799 0.73348 0.74132 0.76542 0.78398 0.78879 0.80242 0.81415 0.84474 0.85587 0.88010 0.89970 0.91101 0.91294 0.92086 0.93640 0.95226 0.95707 0.98733 0.98957 0.99815 1.00563 1.02176 1.03748 1.05127 1.05683 1.07009 1.07946 1.10356 1.10867 1.11726 1.12226 1.13574 1.14754 1.16468 1.17083 1.20616 1.22286 1.22436 1.23153 1.23432 1.27568 1.29213 1.30102 1.34755 1.39412 1.42875 1.46017 1.47817 1.52450 1.69216 1.74669 1.81716 1.87367 22.31954 22.44556 22.47539 22.56831 22.57217 22.59016 22.60078 22.60713 22.63032 22.65866 22.65968 22.67987 22.69097 22.69361 22.70872 22.81445 31.58436 41.53111 41.57275 41.58322</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="242">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
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                        <scalar dataType="xsd:string" dictRef="x:label">17  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">18  C  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">19  C  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">20  C  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">39  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">41  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </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="242">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="242">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   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  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  H  1S|2S|22  H  1S|2S|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</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
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                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-1.4812 -0.4358 -3.5793</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.8981</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-117.7047 -110.9037 -120.3224</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-2.5940 4.8242 -3.9028</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-1.3944 5.4065 -4.0121 -2.5940 4.8242 -3.9028</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-39.9653 6.0109 -4.1326 27.5184 -6.3031 -8.4873 31.2049 -3.6345 -12.9979 -16.2059</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4971.9720 -1623.9873 -851.8481 -61.5578 70.9528 2.0795 -6.6634 51.9032 19.6933 -1021.7238 -974.8335 -444.9793 -4.7475 2.2755 -39.7767</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-0.52136"
                                 y3="0.899811"
                                 z3="-0.579614">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.116866"
                                 y3="2.286291"
                                 z3="1.178534">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.620371"
                                 y3="2.556558"
                                 z3="0.245473">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-3.067053"
                                 y3="-1.125441"
                                 z3="0.89141">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.833671"
                                 y3="0.389301"
                                 z3="-1.213189">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.943352"
                                 y3="0.916624"
                                 z3="-0.071477">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-4.300762"
                                 y3="0.419312"
                                 z3="-0.693562">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.448661"
                                 y3="-1.073987"
                                 z3="-1.565861">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.109979"
                                 y3="-0.021898"
                                 z3="1.174513">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-4.401949"
                                 y3="-0.546865"
                                 z3="0.546743">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.563452"
                                 y3="-1.940164"
                                 z3="-0.257993">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.401391"
                                 y3="1.602149"
                                 z3="0.160759">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.854966"
                                 y3="1.468528"
                                 z3="-0.366354">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.418356"
                                 y3="0.088133"
                                 z3="0.063805">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.943378"
                                 y3="1.661391"
                                 z3="-1.894552">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.810878"
                                 y3="-1.121765"
                                 z3="-0.361615">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.585362"
                                 y3="0.030415"
                                 z3="0.862192">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.361024"
                                 y3="-2.367368"
                                 z3="0.012657">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.1336"
                                 y3="-1.217409"
                                 z3="1.237385">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.524187"
                                 y3="-2.42071"
                                 z3="0.815777">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.725073"
                                 y3="1.040068"
                                 z3="-2.098377">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.178327"
                                 y3="1.967387"
                                 z3="0.177133">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.978088"
                                 y3="0.099069"
                                 z3="-1.50662">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.589034"
                                 y3="1.452108"
                                 z3="-0.418176">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.425753"
                                 y3="-1.105223"
                                 z3="-1.980168">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.13332"
                                 y3="-1.445069"
                                 z3="-2.351257">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.132898"
                                 y3="-0.461758"
                                 z3="1.444708">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.470892"
                                 y3="0.552906"
                                 z3="2.044394">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.782792"
                                 y3="-0.014021"
                                 z3="1.436635">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-5.090431"
                                 y3="-1.386131"
                                 z3="0.342782">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.254893"
                                 y3="-2.789955"
                                 z3="-0.399318">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-1.581339"
                                 y3="-2.354689"
                                 z3="0.032977">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="1.404868"
                                 y3="0.862804"
                                 z3="-2.428941">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="1.521085"
                                 y3="2.639537"
                                 z3="-2.180191">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="3.006535"
                                 y3="1.638245"
                                 z3="-2.186393">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="2.12587"
                                 y3="2.840924"
                                 z3="1.064821">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="0.906322"
                                 y3="-1.09106"
                                 z3="-0.978737">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="4.056245"
                                 y3="0.969391"
                                 z3="1.1672">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="1.882948"
                                 y3="-3.295331"
                                 z3="-0.321735">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="5.038221"
                                 y3="-1.248055"
                                 z3="1.855404">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="3.949406"
                                 y3="-3.387656"
                                 z3="1.107429">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a36" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a15 a35" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a37" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a38" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a39" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a40" order="S"/>
                           <bond atomRefs2="a20 a41" order="S"/>
                        </bondArray>
                        <formula concise="C 16 H 21 N 1 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">254.17609999999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H21NO3/c1-16(19,13-5-3-2-4-6-13)15(18)20-14-11-17-9-7-12(14)8-10-17/h2-6,12,14,19H,7-11H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,20,18,19,16,17,7,8,10,11,9,5,14,6,12,13,4,2,3,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,13.3,15.3,18.1/rA:41OO1ONCCCCCCCC3CC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s5;s5;s5;s4s6;s4s7;s4s8;s1s2;s3s12;s13;s13;s14;s14;s16;s17;s18s19;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s15;s15;s15;s3;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="861">0.000000 2.328249 0.000000 3.646375 2.685364 0.000000 3.570170 4.675436 6.805964 0.000000 2.451290 4.245537 6.047419 2.603507 0.000000 1.510148 2.771825 4.859774 2.521882 1.540859 0.000000 3.811528 5.148378 7.304224 2.533858 1.556685 2.488311 0.000000 2.929685 5.040348 6.492832 2.534410 1.553648 2.539892 2.533994 0.000000 2.539728 3.207272 5.466970 1.487934 2.528624 1.568783 2.912714 2.954869 0.000000 4.291914 5.370813 7.683422 1.495157 2.536388 2.927234 1.575466 2.925113 2.433683 0.000000 3.512696 5.206787 6.880843 1.496166 2.532158 2.929257 2.962279 1.572882 2.436689 2.443144 0.000000 1.375826 1.258917 2.417012 4.472550 3.718112 2.453914 4.923333 4.273841 3.157880 5.276298 4.638278 0.000000 2.452721 2.465037 1.464236 5.704114 4.885200 3.849515 6.253071 5.140467 4.507375 6.636606 5.581517 1.551961 0.000000 3.116847 3.372147 2.483331 5.678680 5.413428 4.441756 6.769773 5.262527 4.663861 6.866805 5.388502 2.523845 1.551752 0.000000 2.895513 3.629118 2.416474 6.374357 4.990257 4.357172 6.478767 5.184625 5.355588 7.148391 5.996752 2.570123 1.542854 2.556541 0.000000 3.094127 4.105676 3.814956 5.036298 4.957856 4.281758 6.311676 4.426756 4.352300 6.305144 4.451435 3.111146 2.590672 1.419107 3.180158 0.000000 4.438448 4.149640 2.773617 6.752147 6.755738 5.676600 8.047519 6.597316 5.704138 8.014356 6.553313 3.619397 2.563546 1.415153 3.599420 2.444180 0.000000 4.396973 5.296419 4.936244 5.637252 6.007227 5.414733 7.255599 5.224713 5.180830 7.024050 4.950375 4.429352 3.887652 2.456703 4.476915 1.412185 2.823132 0.000000 5.427039 5.330434 4.185281 7.209547 7.558419 6.572409 8.806014 7.155761 6.357317 8.589658 6.899930 4.799835 3.870195 2.454341 4.784724 2.821522 1.413647 2.442210 0.000000 5.416587 5.822138 5.090710 6.717729 7.241217 6.466761 8.460121 6.569686 6.134070 8.149068 6.200262 5.134618 4.394304 2.842995 5.148629 2.451313 2.452328 1.414494 1.413178 0.000000 2.680049 4.513074 6.030517 3.707452 1.104014 2.175924 2.200372 2.197545 3.495414 3.510972 3.506410 3.897999 4.915306 5.660041 4.714024 5.316456 7.043149 6.475759 7.953923 7.715083 0.000000 2.111380 2.524364 4.835214 3.296303 2.202914 1.105044 2.767558 3.515831 2.226363 3.376769 3.950520 2.605496 4.100206 4.967286 4.623198 5.074137 6.118928 6.278762 7.148949 7.223706 2.517299 0.000000 4.622007 6.160564 8.175919 3.301821 2.183772 3.455091 1.105617 2.788829 3.927996 2.228332 3.398236 5.829081 7.061603 7.561331 7.106197 6.992247 8.885306 7.890125 9.606536 9.166869 2.512316 3.763548 0.000000 4.108171 5.038933 7.323644 3.267293 2.200660 2.721503 1.107071 3.504217 3.294703 2.227546 3.954257 5.026133 6.444229 7.155155 6.700440 6.898325 8.395315 7.942123 9.271006 9.074454 2.543070 2.536023 1.779547 0.000000 2.607612 4.884612 5.893491 3.307602 2.191824 2.828228 3.499320 1.104069 3.404963 3.943956 2.226516 3.905366 4.471208 4.514321 4.360335 3.618807 5.871964 4.461395 6.424301 5.835213 2.510871 3.829001 3.780694 4.357305 0.000000 3.931860 6.078338 7.474021 3.259055 2.179427 3.491564 2.754413 1.106032 3.937474 3.288555 2.225224 5.299994 6.108346 6.245346 5.969216 5.339316 7.592365 6.051987 8.107917 7.436691 2.531110 4.353117 2.549694 3.774857 1.780165 0.000000 2.515099 3.030599 4.963408 2.118389 3.268233 2.203540 3.922224 3.342092 1.105065 3.391206 2.670460 2.874418 3.991651 3.849763 5.012174 3.516280 4.779491 4.229611 5.324471 5.091315 4.164606 2.932646 4.879584 4.367848 3.497082 4.402038 0.000000 3.287314 3.232775 5.759488 2.121704 3.281802 2.210769 3.295857 3.959951 1.103336 2.679820 3.394841 3.591518 5.036181 5.295611 6.019120 5.189119 6.192642 6.000280 6.885100 6.803886 4.179052 2.360723 4.370548 3.370362 4.476472 4.873649 1.783086 0.000000 4.802099 5.418921 7.926762 2.115724 3.314108 3.347077 2.226628 3.947997 2.685647 1.104931 3.392236 5.578137 7.036232 7.331551 7.690590 6.923676 8.387966 7.655068 8.999439 8.670843 4.223934 3.506503 2.951894 2.372214 4.912737 4.372275 3.677263 2.456757 0.000000 5.191605 6.426594 8.660874 2.112584 3.265911 3.921531 2.226480 3.274034 3.381716 1.104525 2.655844 6.254843 7.542579 7.657230 7.985457 6.942199 8.806008 7.523031 9.268847 8.689402 4.176197 4.444533 2.374601 2.980950 4.347974 3.330406 4.210793 3.676592 1.781528 0.000000 4.595550 6.294971 7.969923 2.114679 3.308699 3.945422 3.388189 2.226068 3.383772 2.691138 1.104631 5.742184 6.651798 6.378372 7.005157 5.333509 7.505664 5.646842 7.729264 6.897007 4.223338 4.911578 3.541466 4.446953 2.946721 2.373513 3.650178 4.214393 3.662105 2.427063 0.000000 3.477152 5.072957 6.466828 2.110759 3.263548 3.292940 3.951987 2.224573 2.650373 3.389399 1.105007 4.427653 5.156030 4.686778 5.680483 3.630832 5.750750 3.942436 5.950171 5.165610 4.168353 4.365491 4.464212 4.872522 2.374474 2.986741 2.403595 3.645711 4.206933 3.653465 1.782447 0.000000 2.670530 4.086458 3.390979 5.914044 4.434802 4.095254 5.980170 4.398380 5.110942 6.675401 5.321391 2.874046 2.196304 2.800188 1.101502 2.894338 4.034722 4.160486 5.021475 5.079485 4.146939 4.566291 6.494312 6.349592 3.476627 5.091902 4.816624 5.926911 7.348376 7.411415 6.259024 5.032964 0.000000 3.124112 3.657546 2.664424 6.682874 4.996254 4.406521 6.405729 5.470516 5.614437 7.257524 6.430548 2.794626 2.184660 3.514295 1.103037 4.187910 4.508309 5.530206 5.777637 6.212434 4.538155 4.437838 7.010487 6.469022 4.769391 6.194898 5.459079 6.175518 7.737032 8.141471 7.447205 6.282152 1.797822 0.000000 3.946273 4.482508 2.628001 7.348422 6.051033 5.430929 7.557178 6.123760 6.342750 8.193313 6.895541 3.506736 2.160429 2.795030 1.102728 3.518105 3.494857 4.614915 4.598618 5.075047 5.763410 5.707660 8.159985 7.800892 5.216735 6.872542 5.893200 7.005692 8.748139 9.005801 7.874521 6.474389 1.795962 1.791420 0.000000 3.671500 2.087258 0.998362 6.536710 5.983046 4.642486 7.089268 6.570643 5.113727 7.372784 6.826300 2.307753 2.001281 2.943712 3.191001 4.223368 3.173348 5.318707 4.531095 5.449964 6.064697 4.480756 8.037182 7.015556 6.120299 7.595947 4.655275 5.227314 7.484555 8.394304 7.924842 6.465485 4.079115 3.307026 3.576646 0.000000 2.482164 4.084551 4.212098 4.391622 4.029142 3.602021 5.429206 3.406012 3.857158 5.549863 3.644144 2.967622 2.797575 2.182576 3.080614 1.095447 3.438602 2.174392 3.916948 3.441143 4.356871 4.495019 6.026719 6.081190 2.538038 4.281103 3.229168 4.821569 6.273760 6.147726 4.531852 2.967960 2.483791 3.967212 3.649443 4.596077 0.000000 4.900067 4.153680 2.330325 7.430057 7.312571 6.126358 8.579311 7.345666 6.245400 8.615396 7.370011 3.843340 2.728838 2.162585 3.783833 3.428101 1.093817 3.916721 2.189293 3.449546 7.526968 6.391096 9.461814 8.802686 6.652988 8.360562 5.390027 6.598973 8.897655 9.481024 8.368954 6.642162 4.469160 4.519009 3.577127 2.690625 4.332726 0.000000 4.842150 6.043539 5.925380 5.539193 6.051257 5.695943 7.223234 5.024446 5.375648 6.914351 4.648765 5.139370 4.764150 3.447193 5.200625 2.175127 3.919246 1.096126 3.437157 2.180036 6.571605 6.666260 7.745948 8.027082 4.300521 5.718862 4.499421 6.274028 7.634852 7.260485 5.163219 3.607203 4.686039 6.229564 5.392548 6.295648 2.498853 5.012784 0.000000 6.438289 6.096678 4.786748 8.163319 8.606037 7.559171 9.823133 8.233393 7.284493 9.556206 7.920283 5.700498 4.738052 3.443678 5.666135 3.917507 2.175259 3.437435 1.096004 2.179047 9.007586 8.076770 10.651027 10.253979 7.517644 9.192872 6.234552 7.724374 9.907094 10.241908 8.731378 6.954455 6.001049 6.615862 5.366059 5.081983 5.012942 2.520906 4.345920 0.000000 6.419987 6.847415 6.151665 7.375295 8.103136 7.391971 9.262929 7.309911 6.931737 8.839095 6.810061 6.195381 5.490104 3.938829 6.207166 3.444656 3.446140 2.182309 2.181923 1.095836 8.627316 8.190912 9.934316 9.932560 6.605686 8.117953 5.874049 7.591190 9.367021 9.290287 7.384406 5.728055 6.086624 7.282324 6.082594 6.490170 4.345895 4.358767 2.514216 2.514534 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5901239 0.2215801 0.1883880</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= 236 236 236 236 236 MxSgAt= 41 MxSgA2= 41.</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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= 13203 NPrTT= 66913 LenC2= 11937 LenP2D= 38380.</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= 242 RedAO= T EigKep= 7.54D-04 NBF= 242</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242</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= 238 238 238 238 238 MxSgAt= 41 MxSgA2= 41.</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">-901.110219124898</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-901.125617440532</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.015398315635</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-901.389382505391</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.263765064859</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-901.357068114916</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.032314390475</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-901.506130897468</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.149062782551</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-901.516023155591</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.009892258124</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-901.516519360693</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000496205102</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-901.516570731561</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000051370868</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-901.516571412803</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000681242</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-901.516473564440</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000097848363</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-901.516474120451</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000556011</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-901.516473954269</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000166183</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-901.516474254707</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000300438</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-901.516474267291</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000012584</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-901.516474268645</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001354</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-901.516474268790</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000145</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-901.516474268851</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000061</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">-901.516474269</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.984032948353e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.424942206236e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.964036782922e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=439654466.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      197228 IEndB=      197228 NGot=   939524096 MDV=   507043963</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   507043963 LenY=   506984958</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  29403 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-5.82735535e-01 -1.71460020e-01 -1.40819884e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="41">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="41">8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.024965230 -0.005342532 -0.020723570</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015463437 0.026192825 0.024129915</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.021500547 -0.003982574 0.018065191</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001698143 -0.001871484 0.006567275</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005719367 -0.007198123 0.005348414</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.027058713 0.002742499 0.000563122</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003281354 0.007701509 -0.011106905</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006758490 -0.004016717 -0.012111464</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016326114 -0.000597211 0.016891712</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009596016 -0.001520387 0.009316618</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001009791 -0.010961942 0.006944134</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014465803 -0.018811295 -0.018650206</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003714049 0.008208676 -0.005785058</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012056634 0.038851917 -0.010380164</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001093668 -0.006508311 -0.013130629</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001622870 -0.016984259 -0.015815149</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007271318 -0.007566803 0.023899703</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001367941 -0.008104137 -0.009326315</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004177308 -0.005204582 0.008521593</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004863497 -0.013268801 0.001721807</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000978900 0.003897815 -0.004582032</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001548351 0.007207796 -0.000101965</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001137974 -0.002663581 -0.006136574</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002804714 0.006280391 -0.003527989</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005409040 0.000613515 -0.003206847</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002820979 -0.002032696 -0.006114579</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005167038 -0.001979852 -0.002078772</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001544038 0.002069155 0.003277249</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001463215 0.004213385 0.005826870</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000662330 -0.006370477 0.002907837</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006321769 -0.001809605 0.003317272</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003858859 0.001915755 0.005678938</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003217633 -0.002584347 -0.003852015</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003859598 0.006058583 0.002396495</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005101657 -0.002679699 0.001073229</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004387801 0.015501276 0.003880048</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002796269 0.005085564 -0.004108999</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000353211 0.008379946 -0.000567711</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000355516 -0.004364114 -0.005140348</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002698607 -0.001924022 0.005588419</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002252354 -0.006573056 0.000531450</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.038851917</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.009671381</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">-901.543286397240</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-901.543327265642</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000040868402</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-901.543327024814</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000240828</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-901.543327435890</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000411076</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-901.543327493989</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000058098</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-901.543327507989</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000014001</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-901.543327508375</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000386</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-901.543327508440</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000065</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-901.543327508440</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000000</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">-901.543327508</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.970615483384e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.354721911066e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.929580960379e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=439654466.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      197228 IEndB=      197228 NGot=   939524096 MDV=   507043963</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   507043963 LenY=   506984958</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  29403 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="242">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="242">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
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                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">8.970615483384D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT7740.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Wed Jul  5 00:04:29 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="41">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="41">O O O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="41">-0.251839 -0.191429 -0.444159 0.013357 -0.189565 -0.008327 -0.489421 -0.489638 -0.499433 -0.468913 -0.475702 0.172311 0.033178 0.427928 -0.764101 -0.379780 -0.394204 -0.264271 -0.234362 -0.246881 0.238758 0.246384 0.223692 0.225155 0.252405 0.217943 0.264241 0.255856 0.236792 0.231386 0.234243 0.241907 0.231883 0.214321 0.261001 0.350291 0.235160 0.286813 0.231120 0.233097 0.232803</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">
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                               delimiter="|"
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                           <scalar dataType="xsd:string" dictRef="x:label">39  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">40  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">41  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </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="242">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="242">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   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  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  H  1S|2S|22  H  1S|2S|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</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="242">1.13239 0.85925 0.94678 0.91975 1.00299 1.21292 1.20433 0.19867 0.40848 0.39572 1.13253 0.85916 0.97309 0.86773 1.28113 1.05178 1.04377 0.43106 0.34008 0.27353 1.13234 0.85943 0.94279 0.92796 1.18974 1.13444 1.11777 0.45089 0.38382 0.32776 1.15952 0.83065 0.84546 0.74588 0.89112 0.99248 1.09475 0.02108 0.14569 0.26926 1.17432 0.81409 0.72176 0.58259 0.85418 0.88036 0.88403 0.03494 0.07704 0.15667 1.17452 0.81393 0.74636 0.59006 0.66890 0.95904 0.89321 -0.04313 0.16653 0.03890 1.17431 0.81421 0.72161 0.63981 0.86530 0.90215 0.88417 0.12741 0.19115 0.14398 1.17429 0.81422 0.72077 0.63946 0.92764 0.84993 0.88006 0.21988 0.07738 0.15249 1.17432 0.81412 0.73238 0.62326 0.90240 0.84293 0.89264 0.19553 0.14711 0.16645 1.17435 0.81419 0.73167 0.61768 0.82033 0.90350 0.89894 0.09586 0.19654 0.19139 1.17435 0.81417 0.73119 0.62372 0.93473 0.87483 0.81302 0.24587 0.13624 0.10487 1.17464 0.81384 0.80455 0.28030 0.88698 0.74694 0.80086 0.06005 0.15779 0.09948 1.17446 0.81377 0.73576 0.59658 0.81427 0.81403 0.88569 0.04034 0.01670 0.07430 1.17442 0.81387 0.75334 0.42795 0.86969 0.88644 0.82059 -0.02962 -0.17398 0.08575 1.17424 0.81427 0.72865 0.68926 0.94269 0.93583 0.83485 0.24119 0.21184 0.11598 1.17437 0.81399 0.75116 0.55290 0.88711 0.91181 0.81851 0.21437 0.00356 0.24636 1.17439 0.81404 0.75233 0.55905 0.86252 0.94877 0.79925 0.13487 0.14965 0.19827 1.17441 0.81412 0.75440 0.52624 0.86590 0.93079 0.80810 0.07988 0.11526 0.16742 1.17442 0.81414 0.75541 0.52572 0.87923 0.91239 0.81090 0.18211 -0.05071 0.21566 1.17442 0.81417 0.75564 0.53645 0.86311 0.93321 0.80550 0.08759 0.10334 0.16935 0.51663 0.24641 0.51492 0.23044 0.51436 0.26878 0.51467 0.26779 0.51484 0.25971 0.51491 0.27069 0.51216 0.23828 0.51520 0.23066 0.51712 0.25347 0.51736 0.25102 0.51756 0.25407 0.51727 0.24525 0.51002 0.26483 0.50931 0.26130 0.50753 0.24795 0.47164 0.16123 0.51513 0.23877 0.51034 0.20948 0.51632 0.25878 0.51595 0.25696 0.51590 0.25545</matrix>
                     </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">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="41">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="41">O O O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="41">-0.281286 -0.253854 -0.466916 0.004102 -0.179985 -0.008315 -0.464101 -0.456116 -0.491163 -0.444436 -0.452997 0.174564 0.034118 0.371550 -0.688828 -0.374134 -0.393155 -0.236526 -0.219277 -0.242781 0.236964 0.254642 0.216861 0.217532 0.225442 0.214397 0.249558 0.254134 0.229417 0.231615 0.228372 0.237481 0.225153 0.229388 0.244526 0.367129 0.246093 0.280186 0.224899 0.227095 0.228650</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.09716531e+00 -5.96774727e-01 -7.21164835e-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">-2.7887 -1.5168 -1.8330</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.6658</scalar>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-7.9437 8.4664 1.1099</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">6.0473 -3.1719 -2.8754 -7.9437 8.4664 1.1099</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-27.4640 -35.8801 -1.1500 1.4865 -14.0109 15.4372 12.8922 8.2366 -4.5893 -13.8827</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-5379.3195 -1700.4561 -822.2661 -120.7458 -28.1941 -122.4373 71.1956 -186.5497 78.3935 -1219.2113 -1032.9030 -431.7632 41.0783 -7.8532 -11.1700</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">-901.5433275</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.023E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.975E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">4.4960449,-2.3582657,-2.1377792,-5.9059102,6.2945386,0.8251558</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C16H21N1O3)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-1.0971653 -0.5967747 -0.7211648</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-0.52135972"
                        y3="0.89981074"
                        z3="-0.57961382">
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                        <array dataType="xsd:double" id="a1.0" size="3">-0.000059049 -0.000030489 0.000019160</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000005899 0.000003526 -0.000013420</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000004646 -0.000029242 -0.000018012</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000020684 -0.000003764 0.000006774</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000006226 -0.000001196 -0.000004219</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000042666 0.000011189 -0.000039798</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000000703 0.000002365 -0.000017156</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000006596 0.000017910 0.000002048</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000009202 -0.000002794 0.000017470</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000013661 -0.000023350 0.000029156</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000000573 -0.000005944 0.000015094</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000067182 0.000005673 0.000000304</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000036539 0.000112602 0.000010515</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000001748 -0.000081422 -0.000005052</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000011537 -0.000020457 0.000011061</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000011474 0.000054448 -0.000019567</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000003145 0.000035031 0.000004204</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000010142 -0.000017885 0.000002804</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000015636 0.000010548 0.000000172</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000001312 -0.000007512 -0.000002454</array>
                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000010675 0.000000023 0.000007781</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000007135 -0.000006306 0.000014090</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000001735 -0.000003459 0.000010437</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000000942 -0.000009917 0.000000954</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000002808 -0.000009708 0.000002457</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000001820 0.000002130 -0.000003364</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000003460 -0.000000241 0.000003716</array>
                     </property>
                     <property dictRef="cc:force">
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                     </property>
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                        <array dataType="xsd:double" id="a1.29" size="3">0.000000222 -0.000004182 0.000006477</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000007910 -0.000007881 0.000004200</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000004862 -0.000003421 0.000001014</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000009180 0.000001988 -0.000024563</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">-0.000008146 0.000005959 -0.000010836</array>
                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">0.000006616 -0.000010342 0.000008509</array>
                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.38" size="3">0.000006398 -0.000001241 -0.000001820</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.39" size="3">0.000005693 0.000004516 -0.000005813</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.40" size="3">0.000005676 0.000002945 -0.000004651</array>
                     </property>
                  </atom>
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                        y3="2.28629132"
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                        z3="-1.21318948"/>
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                        z3="-0.07147727"/>
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                        z3="-0.69356192"/>
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                        y3="-1.07398704"
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                        y3="-0.02189792"
                        z3="1.17451338"/>
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                        x3="-4.78279218"
                        y3="-0.01402059"
                        z3="1.43663542"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-5.09043113"
                        y3="-1.38613127"
                        z3="0.34278245"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-3.25489263"
                        y3="-2.78995533"
                        z3="-0.39931796"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-1.58133907"
                        y3="-2.35468858"
                        z3="0.03297692"/>
                  <atom elementType="H"
                        id="a33"
                        x3="1.40486768"
                        y3="0.86280365"
                        z3="-2.42894089"/>
                  <atom elementType="H"
                        id="a34"
                        x3="1.52108516"
                        y3="2.63953705"
                        z3="-2.18019063"/>
                  <atom elementType="H"
                        id="a35"
                        x3="3.00653523"
                        y3="1.63824543"
                        z3="-2.18639265"/>
                  <atom elementType="H"
                        id="a36"
                        x3="2.12587024"
                        y3="2.84092402"
                        z3="1.06482131"/>
                  <atom elementType="H"
                        id="a37"
                        x3="0.90632232"
                        y3="-1.09105951"
                        z3="-0.9787375"/>
                  <atom elementType="H"
                        id="a38"
                        x3="4.05624453"
                        y3="0.96939093"
                        z3="1.16719996"/>
                  <atom elementType="H"
                        id="a39"
                        x3="1.88294801"
                        y3="-3.29533148"
                        z3="-0.32173478"/>
                  <atom elementType="H"
                        id="a40"
                        x3="5.03822082"
                        y3="-1.24805458"
                        z3="1.85540354"/>
                  <atom elementType="H"
                        id="a41"
                        x3="3.94940593"
                        y3="-3.38765609"
                        z3="1.10742866"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a3 a36" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a15 a34" order="S"/>
                  <bond atomRefs2="a15 a35" order="S"/>
                  <bond atomRefs2="a15 a33" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a37" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a38" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a39" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a40" order="S"/>
                  <bond atomRefs2="a20 a41" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">254.17609999999985</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C16H21NO3/c1-16(19,13-5-3-2-4-6-13)15(18)20-14-11-17-9-7-12(14)8-10-17/h2-6,12,14,19H,7-11H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,20,18,19,16,17,7,8,10,11,9,5,14,6,12,13,4,2,3,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,13.3,15.3,18.1/rA:41OO1ONCCCCCCCC3CC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s5;s5;s5;s4s6;s4s7;s4s8;s1s2;s3s12;s13;s13;s14;s14;s16;s17;s18s19;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s15;s15;s15;s3;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2023</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000129944</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">5-Jul-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">117</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C16H21NO3)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-0.52136"
                        y3="0.89981"
                        z3="-0.57961"/>
                  <atom elementType="O"
                        id="a2"
                        x3="0.11687"
                        y3="2.28629"
                        z3="1.17853"/>
                  <atom elementType="O"
                        id="a3"
                        x3="2.62037"
                        y3="2.55656"
                        z3="0.24547"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-3.06705"
                        y3="-1.12544"
                        z3="0.89141"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-2.83367"
                        y3="0.3893"
                        z3="-1.21319"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.94335"
                        y3="0.91662"
                        z3="-0.07148"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-4.30076"
                        y3="0.41931"
                        z3="-0.69356"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.44866"
                        y3="-1.07399"
                        z3="-1.56586"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.10998"
                        y3="-0.0219"
                        z3="1.17451"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-4.40195"
                        y3="-0.54687"
                        z3="0.54674"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.56345"
                        y3="-1.94016"
                        z3="-0.25799"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.40139"
                        y3="1.60215"
                        z3="0.16076"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.85497"
                        y3="1.46853"
                        z3="-0.36635"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.41836"
                        y3="0.08813"
                        z3="0.06381"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.94338"
                        y3="1.66139"
                        z3="-1.89455"/>
                  <atom elementType="C"
                        id="a16"
                        x3="1.81088"
                        y3="-1.12177"
                        z3="-0.36162"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.58536"
                        y3="0.03042"
                        z3="0.86219"/>
                  <atom elementType="C"
                        id="a18"
                        x3="2.36102"
                        y3="-2.36737"
                        z3="0.01266"/>
                  <atom elementType="C"
                        id="a19"
                        x3="4.1336"
                        y3="-1.21741"
                        z3="1.23739"/>
                  <atom elementType="C"
                        id="a20"
                        x3="3.52419"
                        y3="-2.42071"
                        z3="0.81578"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.72507"
                        y3="1.04007"
                        z3="-2.09838"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.17833"
                        y3="1.96739"
                        z3="0.17713"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-4.97809"
                        y3="0.09907"
                        z3="-1.50662"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-4.58903"
                        y3="1.45211"
                        z3="-0.41818"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.42575"
                        y3="-1.10522"
                        z3="-1.98017"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.13332"
                        y3="-1.44507"
                        z3="-2.35126"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-1.1329"
                        y3="-0.46176"
                        z3="1.44471"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.47089"
                        y3="0.55291"
                        z3="2.04439"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-4.78279"
                        y3="-0.01402"
                        z3="1.43664"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-5.09043"
                        y3="-1.38613"
                        z3="0.34278"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-3.25489"
                        y3="-2.78996"
                        z3="-0.39932"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-1.58134"
                        y3="-2.35469"
                        z3="0.03298"/>
                  <atom elementType="H"
                        id="a33"
                        x3="1.40487"
                        y3="0.8628"
                        z3="-2.42894"/>
                  <atom elementType="H"
                        id="a34"
                        x3="1.52109"
                        y3="2.63954"
                        z3="-2.18019"/>
                  <atom elementType="H"
                        id="a35"
                        x3="3.00653"
                        y3="1.63825"
                        z3="-2.18639"/>
                  <atom elementType="H"
                        id="a36"
                        x3="2.12587"
                        y3="2.84092"
                        z3="1.06482"/>
                  <atom elementType="H"
                        id="a37"
                        x3="0.90632"
                        y3="-1.09106"
                        z3="-0.97874"/>
                  <atom elementType="H"
                        id="a38"
                        x3="4.05624"
                        y3="0.96939"
                        z3="1.1672"/>
                  <atom elementType="H"
                        id="a39"
                        x3="1.88295"
                        y3="-3.29533"
                        z3="-0.32174"/>
                  <atom elementType="H"
                        id="a40"
                        x3="5.03822"
                        y3="-1.24806"
                        z3="1.8554"/>
                  <atom elementType="H"
                        id="a41"
                        x3="3.94941"
                        y3="-3.38766"
                        z3="1.10743"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a3 a36" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a15 a34" order="S"/>
                  <bond atomRefs2="a15 a35" order="S"/>
                  <bond atomRefs2="a15 a33" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a37" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a38" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a39" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a40" order="S"/>
                  <bond atomRefs2="a20 a41" order="S"/>
               </bondArray>
               <formula concise="C 16 H 21 N 1 O 3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">254.17609999999985</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/C16H21NO3/c1-16(19,13-5-3-2-4-6-13)15(18)20-14-11-17-9-7-12(14)8-10-17/h2-6,12,14,19H,7-11H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,20,18,19,16,17,7,8,10,11,9,5,14,6,12,13,4,2,3,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,13.3,15.3,18.1/rA:41OO1ONCCCCCCCC3CC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s5;s5;s5;s4s6;s4s7;s4s8;s1s2;s3s12;s13;s13;s14;s14;s16;s17;s18s19;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s15;s15;s15;s3;s16;s17;s18;s19;s20;/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-5404.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=000129944-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000129944</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="41">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="41">16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="41">15.9949146 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 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="41">0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="41">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000389 0.000086 0.109176 0.027096</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">-2.327046e-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">1626.5360314903</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">242</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">564</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">242</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">74</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">74</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-0.52136"
                                 y3="0.899811"
                                 z3="-0.579614">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.116866"
                                 y3="2.286291"
                                 z3="1.178534">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.620371"
                                 y3="2.556558"
                                 z3="0.245473">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-3.067053"
                                 y3="-1.125441"
                                 z3="0.89141">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.833671"
                                 y3="0.389301"
                                 z3="-1.213189">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.943352"
                                 y3="0.916624"
                                 z3="-0.071477">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-4.300762"
                                 y3="0.419312"
                                 z3="-0.693562">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.448661"
                                 y3="-1.073987"
                                 z3="-1.565861">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.109979"
                                 y3="-0.021898"
                                 z3="1.174513">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-4.401949"
                                 y3="-0.546865"
                                 z3="0.546743">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.563452"
                                 y3="-1.940164"
                                 z3="-0.257993">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.401391"
                                 y3="1.602149"
                                 z3="0.160759">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.854966"
                                 y3="1.468528"
                                 z3="-0.366354">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.418356"
                                 y3="0.088133"
                                 z3="0.063805">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.943378"
                                 y3="1.661391"
                                 z3="-1.894552">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.810878"
                                 y3="-1.121765"
                                 z3="-0.361615">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.585362"
                                 y3="0.030415"
                                 z3="0.862192">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.361024"
                                 y3="-2.367368"
                                 z3="0.012657">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.1336"
                                 y3="-1.217409"
                                 z3="1.237385">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.524187"
                                 y3="-2.42071"
                                 z3="0.815777">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.725073"
                                 y3="1.040068"
                                 z3="-2.098377">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.178327"
                                 y3="1.967387"
                                 z3="0.177133">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.978088"
                                 y3="0.099069"
                                 z3="-1.50662">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.589034"
                                 y3="1.452108"
                                 z3="-0.418176">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.425753"
                                 y3="-1.105223"
                                 z3="-1.980168">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.13332"
                                 y3="-1.445069"
                                 z3="-2.351257">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.132898"
                                 y3="-0.461758"
                                 z3="1.444708">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.470892"
                                 y3="0.552906"
                                 z3="2.044394">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.782792"
                                 y3="-0.014021"
                                 z3="1.436635">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-5.090431"
                                 y3="-1.386131"
                                 z3="0.342782">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.254893"
                                 y3="-2.789955"
                                 z3="-0.399318">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-1.581339"
                                 y3="-2.354689"
                                 z3="0.032977">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="1.404868"
                                 y3="0.862804"
                                 z3="-2.428941">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="1.521085"
                                 y3="2.639537"
                                 z3="-2.180191">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="3.006535"
                                 y3="1.638245"
                                 z3="-2.186393">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="2.12587"
                                 y3="2.840924"
                                 z3="1.064821">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="0.906322"
                                 y3="-1.09106"
                                 z3="-0.978737">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="4.056245"
                                 y3="0.969391"
                                 z3="1.1672">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="1.882948"
                                 y3="-3.295331"
                                 z3="-0.321735">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="5.038221"
                                 y3="-1.248055"
                                 z3="1.855404">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="3.949406"
                                 y3="-3.387656"
                                 z3="1.107429">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a36" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a15 a35" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a37" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a38" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a39" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a40" order="S"/>
                           <bond atomRefs2="a20 a41" order="S"/>
                        </bondArray>
                        <formula concise="C 16 H 21 N 1 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">254.17609999999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H21NO3/c1-16(19,13-5-3-2-4-6-13)15(18)20-14-11-17-9-7-12(14)8-10-17/h2-6,12,14,19H,7-11H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,20,18,19,16,17,7,8,10,11,9,5,14,6,12,13,4,2,3,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,13.3,15.3,18.1/rA:41OO1ONCCCCCCCC3CC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s5;s5;s5;s4s6;s4s7;s4s8;s1s2;s3s12;s13;s13;s14;s14;s16;s17;s18s19;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s15;s15;s15;s3;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="861">0.000000 2.328249 0.000000 3.646375 2.685365 0.000000 3.570169 4.675435 6.805964 0.000000 2.451289 4.245536 6.047419 2.603507 0.000000 1.510148 2.771825 4.859775 2.521881 1.540858 0.000000 3.811528 5.148378 7.304224 2.533858 1.556685 2.488311 0.000000 2.929684 5.040347 6.492832 2.534411 1.553648 2.539892 2.533994 0.000000 2.539728 3.207272 5.466970 1.487933 2.528623 1.568783 2.912714 2.954868 0.000000 4.291914 5.370812 7.683422 1.495156 2.536388 2.927233 1.575466 2.925113 2.433683 0.000000 3.512697 5.206788 6.880844 1.496167 2.532158 2.929258 2.962278 1.572882 2.436689 2.443144 0.000000 1.375827 1.258916 2.417012 4.472550 3.718112 2.453915 4.923333 4.273841 3.157880 5.276298 4.638279 0.000000 2.452722 2.465037 1.464236 5.704114 4.885200 3.849516 6.253072 5.140467 4.507375 6.636606 5.581518 1.551961 0.000000 3.116848 3.372147 2.483331 5.678680 5.413428 4.441756 6.769773 5.262527 4.663861 6.866805 5.388502 2.523845 1.551752 0.000000 2.895514 3.629119 2.416475 6.374358 4.990257 4.357172 6.478767 5.184625 5.355588 7.148391 5.996752 2.570124 1.542855 2.556542 0.000000 3.094128 4.105677 3.814957 5.036298 4.957856 4.281758 6.311676 4.426755 4.352300 6.305144 4.451435 3.111147 2.590673 1.419107 3.180159 0.000000 4.438448 4.149640 2.773616 6.752146 6.755738 5.676600 8.047519 6.597316 5.704138 8.014356 6.553313 3.619396 2.563545 1.415152 3.599421 2.444180 0.000000 4.396974 5.296419 4.936245 5.637252 6.007227 5.414733 7.255599 5.224713 5.180831 7.024050 4.950376 4.429352 3.887653 2.456703 4.476916 1.412185 2.823132 0.000000 5.427040 5.330434 4.185281 7.209546 7.558419 6.572409 8.806014 7.155761 6.357317 8.589657 6.899930 4.799835 3.870195 2.454341 4.784725 2.821522 1.413648 2.442210 0.000000 5.416588 5.822138 5.090710 6.717729 7.241217 6.466761 8.460122 6.569686 6.134070 8.149068 6.200262 5.134618 4.394304 2.842994 5.148630 2.451313 2.452328 1.414495 1.413178 0.000000 2.680049 4.513074 6.030518 3.707453 1.104015 2.175925 2.200372 2.197545 3.495414 3.510973 3.506411 3.898000 4.915307 5.660042 4.714024 5.316457 7.043150 6.475760 7.953924 7.715084 0.000000 2.111380 2.524364 4.835214 3.296303 2.202913 1.105044 2.767558 3.515831 2.226363 3.376769 3.950520 2.605496 4.100206 4.967286 4.623199 5.074137 6.118928 6.278763 7.148950 7.223706 2.517300 0.000000 4.622007 6.160564 8.175920 3.301822 2.183772 3.455091 1.105617 2.788830 3.927996 2.228333 3.398236 5.829082 7.061604 7.561332 7.106197 6.992248 8.885306 7.890125 9.606536 9.166869 2.512316 3.763549 0.000000 4.108171 5.038932 7.323644 3.267293 2.200660 2.721503 1.107071 3.504217 3.294703 2.227546 3.954257 5.026134 6.444229 7.155155 6.700440 6.898326 8.395314 7.942123 9.271006 9.074454 2.543070 2.536023 1.779547 0.000000 2.607612 4.884612 5.893491 3.307603 2.191824 2.828228 3.499320 1.104068 3.404963 3.943956 2.226516 3.905366 4.471209 4.514321 4.360336 3.618807 5.871964 4.461395 6.424301 5.835214 2.510872 3.829001 3.780694 4.357305 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                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C16H21NO3</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-0.479898"
                                 y3="-0.915542"
                                 z3="0.411913">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.342696"
                                 y3="-2.052171"
                                 z3="-1.446085">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.769958"
                                 y3="-2.38494"
                                 z3="-0.346609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-2.962185"
                                 y3="1.225181"
                                 z3="-1.00289">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.851098"
                                 y3="-0.540315"
                                 z3="0.907328">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.854867"
                                 y3="-0.898208"
                                 z3="-0.212351">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-4.269641"
                                 y3="-0.53558"
                                 z3="0.26625">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.543169"
                                 y3="0.87401"
                                 z3="1.471851">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.950328"
                                 y3="0.1878"
                                 z3="-1.340426">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-4.30126"
                                 y3="0.578544"
                                 z3="-0.847223">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.579658"
                                 y3="1.897302"
                                 z3="0.277907">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.521825"
                                 y3="-1.497487"
                                 z3="-0.33024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.922963"
                                 y3="-1.400732"
                                 z3="0.330088">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.47456"
                                 y3="0.035158"
                                 z3="0.125407">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.893683"
                                 y3="-1.785061"
                                 z3="1.824022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.796041"
                                 y3="1.16742"
                                 z3="0.646426">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.699835"
                                 y3="0.219575"
                                 z3="-0.558222">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.334265"
                                 y3="2.462234"
                                 z3="0.478975">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.236161"
                                 y3="1.516667"
                                 z3="-0.726465">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.556235"
                                 y3="2.642832"
                                 z3="-0.210205">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.793536"
                                 y3="-1.296207"
                                 z3="1.709926">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.035024"
                                 y3="-1.913504"
                                 z3="-0.609644">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-5.020447"
                                 y3="-0.336468"
                                 z3="1.053037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.501306"
                                 y3="-1.530799"
                                 z3="-0.159751">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.558647"
                                 y3="0.874297"
                                 z3="1.971534">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.30068"
                                 y3="1.126904"
                                 z3="2.237049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.969266"
                                 y3="0.679626"
                                 z3="-1.470024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.221032"
                                 y3="-0.278994"
                                 z3="-2.302805">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.591552"
                                 y3="0.155478"
                                 z3="-1.825802">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-5.030638"
                                 y3="1.369794"
                                 z3="-0.598414">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.307258"
                                 y3="2.706917"
                                 z3="0.465869">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-1.591088"
                                 y3="2.366766"
                                 z3="0.125021">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="1.2883"
                                 y3="-1.073059"
                                 z3="2.407007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="1.481384"
                                 y3="-2.800585"
                                 z3="1.948163">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="2.928464"
                                 y3="-1.776295"
                                 z3="2.205022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="2.352737"
                                 y3="-2.573084"
                                 z3="-1.233883">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="0.846008"
                                 y3="1.038611"
                                 z3="1.176376">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="4.22382"
                                 y3="-0.662371"
                                 z3="-0.937758">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="1.801094"
                                 y3="3.329354"
                                 z3="0.885571">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="5.186334"
                                 y3="1.645534"
                                 z3="-1.257305">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="3.972296"
                                 y3="3.648081"
                                 z3="-0.341448">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a36" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a15 a35" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a37" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a38" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a39" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a40" order="S"/>
                           <bond atomRefs2="a20 a41" order="S"/>
                        </bondArray>
                        <formula concise="C 16 H 21 N 1 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">254.17609999999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H21NO3/c1-16(19,13-5-3-2-4-6-13)15(18)20-14-11-17-9-7-12(14)8-10-17/h2-6,12,14,19H,7-11H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,20,18,19,16,17,7,8,10,11,9,5,14,6,12,13,4,2,3,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,13.3,15.3,18.1/rA:41OO1ONCCCCCCCC3CC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s5;s5;s5;s4s6;s4s7;s4s8;s1s2;s3s12;s13;s13;s14;s14;s16;s17;s18s19;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s15;s15;s15;s3;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5901238 0.2215801 0.1883880</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= 13203 NPrTT= 66913 LenC2= 11937 LenP2D= 38380.</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= 242 RedAO= T EigKep= 7.54D-04 NBF= 242</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242</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= 236 236 236 236 236 MxSgAt= 41 MxSgA2= 41.</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">-901.162750758247</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-901.140623714050</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.022127044197</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-901.395613410783</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.254989696733</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-901.370439051506</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.025174359276</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-901.524812705178</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.154373653671</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-901.542529775461</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.017717070283</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-901.543258711563</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000728936103</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-901.543419287222</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000160575659</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-901.543432763634</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000013476412</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-901.543305564376</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000127199259</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-901.543306058237</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000493861</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-901.543306153660</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000095423</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-901.543306322405</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000168744</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-901.543306356270</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000033865</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-901.543306358483</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002213</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-901.543306358689</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000206</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-901.543306358675</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000015</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-901.543306358694</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000019</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">-901.543306359</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.970616338931e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.354721815094e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.929580843352e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=439654870.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      197632 IEndB=      197632 NGot=   939524096 MDV=   507043559</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   507043559 LenY=   506984554</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  29403 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    41.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     42 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=11111111111111111111111111111111111111111</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= 939523440 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Keep J ints in memory in canonical form, NReq=439469256.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 1 NMatS0= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">123 vectors produced by pass 0 Test12= 1.24D-14 1.00D-09 XBig12= 2.70D+02 5.54D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 123 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">123 vectors produced by pass 1 Test12= 1.24D-14 1.00D-09 XBig12= 7.09D+01 2.46D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">123 vectors produced by pass 2 Test12= 1.24D-14 1.00D-09 XBig12= 2.45D-01 4.82D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">123 vectors produced by pass 3 Test12= 1.24D-14 1.00D-09 XBig12= 5.97D-05 6.12D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">73 vectors produced by pass 4 Test12= 1.24D-14 1.00D-09 XBig12= 1.33D-08 1.02D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 5 Test12= 1.24D-14 1.00D-09 XBig12= 1.36D-12 8.55D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.24D-14 1.00D-09 XBig12= 5.94D-16 1.94D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.84D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 571 with 126 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 178.70 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">211.889 5.698 182.800 -16.492 5.803 141.405</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">328.715 1.085 335.654 -48.398 30.172 262.155</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">PT4053.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Wed Jul  5 00:21:41 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="74">-18.82034 -18.77640 -18.75721 -13.99565 -10.03870 -9.98319 -9.96738 -9.92634 -9.92409 -9.92196 -9.91953 -9.91825 -9.90785 -9.90660 -9.90632 -9.90586 -9.90547 -9.90133 -9.89971 -9.89018 -1.02473 -0.95172 -0.92637 -0.85989 -0.77850 -0.73985 -0.71779 -0.69069 -0.68446 -0.67373 -0.66053 -0.60970 -0.57695 -0.57004 -0.56264 -0.54677 -0.53577 -0.51034 -0.48436 -0.47123 -0.46678 -0.45691 -0.45070 -0.43046 -0.42324 -0.41495 -0.40257 -0.39966 -0.38643 -0.37324 -0.37124 -0.36796 -0.36402 -0.35762 -0.34793 -0.34585 -0.34244 -0.34120 -0.33878 -0.32717 -0.32015 -0.31477 -0.30842 -0.30192 -0.29902 -0.28395 -0.27963 -0.27538 -0.27193 -0.24847 -0.22615 -0.22431 -0.22068 -0.17073</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="168">-0.06350 -0.03911 -0.03170 0.03118 0.04932 0.05875 0.06888 0.09026 0.09438 0.10132 0.10190 0.10714 0.11221 0.11644 0.11935 0.12182 0.12653 0.13690 0.13940 0.14218 0.14540 0.14944 0.15449 0.15783 0.16698 0.16882 0.17468 0.17908 0.18447 0.19354 0.19404 0.19747 0.21186 0.21325 0.21467 0.22631 0.22807 0.23689 0.24874 0.25368 0.26150 0.26972 0.27117 0.27641 0.28053 0.28524 0.28709 0.29420 0.29922 0.30143 0.30991 0.32128 0.32614 0.33144 0.34107 0.34472 0.34778 0.35371 0.35852 0.37047 0.37301 0.37471 0.38934 0.39229 0.39591 0.40374 0.40702 0.41413 0.41691 0.42026 0.42620 0.43532 0.45219 0.45561 0.45882 0.46671 0.47164 0.47920 0.48086 0.49543 0.50244 0.51712 0.52781 0.53821 0.54461 0.55671 0.57573 0.60195 0.61091 0.61572 0.63000 0.64504 0.64816 0.67251 0.71611 0.72435 0.73976 0.75699 0.76424 0.78660 0.79511 0.83218 0.83308 0.84417 0.85984 0.87751 0.89413 0.90778 0.91914 0.93253 0.93642 0.95535 0.97040 0.98956 0.99272 1.00324 1.00609 1.01050 1.01911 1.03725 1.04759 1.06760 1.09368 1.10566 1.11993 1.12631 1.13393 1.13890 1.15051 1.16306 1.17984 1.19048 1.20318 1.20789 1.21762 1.24518 1.26399 1.28939 1.32143 1.39090 1.40616 1.44376 1.46358 1.52591 1.69388 1.72251 1.78922 1.83005 22.29996 22.43026 22.45138 22.55838 22.55979 22.57500 22.59666 22.60772 22.61194 22.64372 22.65515 22.66048 22.66620 22.67227 22.69243 22.78755 31.56521 41.51647 41.55519 41.56534</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="41">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="41">O O O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="41">-0.281427 -0.253892 -0.466905 0.004041 -0.179946 -0.007935 -0.464209 -0.456108 -0.491377 -0.444392 -0.452794 0.174610 0.034217 0.371323 -0.689026 -0.374150 -0.392809 -0.236501 -0.219204 -0.242793 0.236863 0.254564 0.216907 0.217546 0.225408 0.214392 0.249573 0.254164 0.229408 0.231602 0.228372 0.237423 0.225169 0.229413 0.244553 0.367136 0.246070 0.280103 0.224897 0.227052 0.228657</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="20">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="20">O O O N C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="20">-0.281427 -0.253892 -0.099769 0.004041 0.056917 0.246629 -0.029756 -0.016308 0.012360 0.016619 0.013001 0.174610 0.034217 0.371323 0.010110 -0.128080 -0.112706 -0.011603 0.007848 -0.014136</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.17051900e+00 4.75890224e-01 6.95196090e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.11889132e+02 5.69788833e+00 1.82799753e+02 -1.64920064e+01 5.80264434e+00 1.41405083e+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">-14.8619 -5.7989 -0.0002 0.0003 0.0006 4.0692 12.9823 31.6189 36.7520</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="117">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="117">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="117">9.6375 31.4107 35.0009 62.8715 71.8557 83.9634 125.1019 173.3897 188.0613 209.8792 219.6656 234.8922 272.9132 285.5511 314.0698 336.5437 346.1716 393.1573 403.2186 413.2582 437.4590 443.0736 478.8325 519.3548 527.6843 544.5257 582.9198 598.1698 616.0886 640.6432 697.8386 709.0540 737.9266 756.1769 774.8618 785.2071 803.9280 810.1527 826.1665 857.7323 860.9247 870.9039 896.3812 915.3423 933.0443 937.2885 956.9813 982.9358 987.6368 989.5917 999.4374 1002.2663 1021.2733 1023.6554 1054.2439 1059.9113 1070.7921 1076.2898 1080.7345 1097.1838 1123.2077 1128.9762 1166.2648 1170.2183 1182.3846 1189.2845 1200.8357 1203.5956 1215.5166 1230.7594 1270.8287 1295.1233 1299.2552 1306.3590 1309.3094 1310.3268 1313.4875 1315.3757 1327.9544 1345.3677 1350.9932 1363.6683 1379.7729 1383.3457 1432.4319 1441.5241 1457.4388 1459.9194 1468.0017 1468.3762 1468.8554 1475.7281 1479.3751 1589.8664 1592.2350 1608.8548 2984.6371 2993.6199 3003.4539 3005.0610 3005.8107 3009.7806 3030.2993 3041.2878 3048.2028 3050.5281 3068.1121 3075.8334 3079.1853 3108.2521 3119.3810 3122.1450 3132.3347 3146.5054 3158.5720 3170.9139 3447.3826</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="117">4.0939 3.6453 4.3521 3.0159 8.1326 4.4392 3.1313 3.2144 3.4442 2.1643 1.6875 2.4960 2.4595 2.7892 3.5021 3.7848 4.4531 2.4978 2.7360 2.2815 2.8552 1.4651 3.0118 4.2744 4.8810 4.2399 4.8045 4.8006 6.3938 5.0111 5.8775 1.7874 4.8199 4.4703 2.0314 1.5202 1.8914 2.1867 2.2430 1.2932 2.9475 2.9705 3.4878 2.4502 1.4654 1.9303 3.2659 1.4194 2.4026 4.8925 2.6416 1.3434 2.7434 2.5001 2.8194 2.6834 1.6765 2.3515 1.8985 1.6444 2.4286 1.4054 1.2580 1.0676 1.2799 2.4183 1.6945 2.4008 1.3965 1.2723 1.4833 1.3099 1.3146 1.2691 1.4092 1.3674 1.3316 1.3985 1.3022 1.3732 1.5144 1.5258 7.4304 1.2369 2.2090 1.0822 1.0733 1.0798 1.1271 1.0857 1.0852 1.8733 1.0894 6.4053 10.0916 6.2523 1.0602 1.0593 1.0606 1.0345 1.0619 1.0623 1.0871 1.1025 1.0945 1.0968 1.1057 1.1055 1.1047 1.1012 1.1001 1.0852 1.0886 1.0933 1.0972 1.0972 1.0646</array>
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                        <array dataType="xsd:double" dictRef="cc:irintensity" size="117">0.1769 0.2354 0.3270 0.4205 0.8747 0.0682 0.8751 2.3144 0.4106 2.2998 1.6282 0.5988 1.8317 1.3189 10.0629 22.9544 38.3809 0.5115 3.7152 0.4291 17.6996 84.7437 4.1535 12.2512 0.8072 8.2408 7.1071 5.6986 0.3830 18.5338 4.2707 64.9311 8.0835 10.2518 38.0616 9.3146 6.7230 4.4679 29.3706 1.5755 3.7908 1.4289 5.9124 18.4295 6.2827 8.3279 35.1062 0.2858 23.0165 0.3995 19.0054 1.3051 4.8226 14.3972 68.1698 56.5697 7.4782 14.7402 43.9085 0.3609 188.6239 2.7590 5.9753 1.9501 16.8784 145.8800 33.4978 38.9061 5.5028 0.9291 6.0318 5.9487 2.2548 1.8147 3.3830 1.8940 2.8465 5.3186 0.9863 12.0936 39.9621 12.7900 1.2234 14.6013 12.5351 9.8185 5.7309 1.2803 13.0564 10.7752 14.8882 24.5259 13.6877 8.2472 146.3406 11.8914 32.8837 23.1153 93.0073 14.1687 59.4004 18.4747 5.8376 9.1320 25.5736 12.5980 14.0526 91.9512 41.2401 24.1344 17.0152 0.2533 8.8868 27.7785 18.2197 14.9338 42.1149</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="41">8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
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