<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:compchem="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        convention="convention:compchem"
        id="gaussian.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2034</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000278363</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">25-Mar-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="1.77298"
                        y3="-0.4688"
                        z3="-1.3628"/>
                  <atom elementType="O"
                        id="a2"
                        x3="2.54144"
                        y3="-0.38309"
                        z3="0.76159"/>
                  <atom elementType="N"
                        id="a3"
                        x3="0.90661"
                        y3="2.32446"
                        z3="2.34891"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.61121"
                        y3="1.02528"
                        z3="0.08385"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.72635"
                        y3="0.28463"
                        z3="0.15293"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.73133"
                        y3="-0.94719"
                        z3="1.01778"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.64439"
                        y3="-2.23028"
                        z3="0.17451"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.81454"
                        y3="0.73907"
                        z3="-0.48548"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.7288"
                        y3="2.03819"
                        z3="-1.06313"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.75587"
                        y3="-0.0029"
                        z3="-0.06867"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.15724"
                        y3="0.0744"
                        z3="-0.44048"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.4851"
                        y3="-3.46769"
                        z3="1.05212"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.79147"
                        y3="1.74248"
                        z3="1.35957"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-4.2945"
                        y3="1.03183"
                        z3="-0.78896"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.80416"
                        y3="-1.44385"
                        z3="-1.68312"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-1.65332"
                        y3="-0.96753"
                        z3="1.63821"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.09713"
                        y3="-0.92499"
                        z3="1.75782"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-1.54986"
                        y3="-2.32625"
                        z3="-0.45577"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.20483"
                        y3="-2.15682"
                        z3="-0.53531"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.7818"
                        y3="1.64407"
                        z3="-1.09609"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.02758"
                        y3="2.8301"
                        z3="-0.98796"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.7111"
                        y3="2.52926"
                        z3="-1.0713"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.60509"
                        y3="1.53928"
                        z3="-2.03677"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.33955"
                        y3="-0.3694"
                        z3="0.56324"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.15799"
                        y3="-0.78554"
                        z3="-1.14624"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.3211"
                        y3="-3.58087"
                        z3="1.75178"/>
                  <atom elementType="H"
                        id="a27"
                        x3="0.43444"
                        y3="-3.42432"
                        z3="1.6491"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-0.43892"
                        y3="-4.38011"
                        z3="0.44706"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-4.19892"
                        y3="1.42707"
                        z3="-1.80674"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-4.32361"
                        y3="1.88798"
                        z3="-0.10389"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-5.26691"
                        y3="0.52965"
                        z3="-0.7238"/>
                  <atom elementType="H"
                        id="a32"
                        x3="2.50083"
                        y3="-1.7920"
                        z3="-2.67598"/>
                  <atom elementType="H"
                        id="a33"
                        x3="2.80307"
                        y3="-2.25303"
                        z3="-0.9447"/>
                  <atom elementType="H"
                        id="a34"
                        x3="3.77517"
                        y3="-0.93972"
                        z3="-1.70322"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a15 a33" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
                  <bond atomRefs2="a15 a34" order="S"/>
               </bondArray>
               <formula concise="C12H19NO2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">190.13389999999993</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/C12H19NO2/c1-5-7-10(8-6-2)12(3,9-13)11(14)15-4/h7H,5-6,8H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,12,9,15,11,7,8,6,13,5,10,4,3,2,1/CRV:7.3,9.2,10.3,11.3,13.1,14.1/rA:34OO1N1CC3CCC3CC3CCC2CCHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s5;s4;s1s2s4;s8;s7;s3s4;s11;s1;s6;s6;s7;s7;s8;s9;s9;s9;s11;s11;s12;s12;s12;s14;s14;s14;s15;s15;s15;/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-14107.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=000278363.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000278363</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">16 16 14 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="34">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 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="34">0 0 2 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="34">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="33">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="33">1 1 2 3 4 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 9 11 11 11 12 12 12 14 14 14 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="33">10 15 10 13 5 9 10 13 6 8 7 16 17 12 18 19 11 20 21 22 23 14 24 25 26 27 28 29 30 31 32 33 34</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="33">1.3755 1.4549 1.2046 1.1536 1.5305 1.5347 1.5462 1.4746 1.5051 1.341 1.5379 1.1115 1.1111 1.5254 1.1074 1.1092 1.4989 1.0922 1.0977 1.0982 1.101 1.5269 1.1125 1.1125 1.096 1.0972 1.0958 1.096 1.0969 1.0964 1.095 1.0955 1.0943</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="33">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="58">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="58">10 5 5 5 9 9 10 4 4 6 5 5 5 7 7 16 6 6 6 12 12 18 5 5 11 4 4 4 21 21 22 1 1 2 8 8 8 14 14 24 7 7 7 26 26 27 11 11 11 29 29 30 1 1 1 32 32 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="58">1 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="58">15 9 10 13 10 13 13 6 8 8 7 16 17 16 17 17 12 18 19 18 19 19 11 20 20 21 22 23 22 23 23 2 4 4 14 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="58">116.2925 114.8405 109.2468 107.6475 107.9651 108.433 108.5587 115.1439 121.5806 123.2453 111.5659 109.7837 111.3398 109.7373 109.8613 104.3053 111.5459 109.7655 109.8109 110.0318 109.9958 105.5165 124.2185 121.5091 114.2718 111.8496 111.6668 110.6842 107.1128 108.0622 107.2502 122.2388 109.1016 128.6596 112.4757 110.5361 108.9257 109.5112 109.8404 105.3012 111.8023 111.6229 111.2346 107.2185 107.3766 107.3387 111.9073 111.5087 111.0898 107.5075 107.3198 107.2692 102.4969 110.2383 108.9185 112.0901 112.0643 110.7062</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="58">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="lll">
                        <array dataType="xsd:string" dictRef="g:symbol" size="2">A59 A60</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="2">3 3</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="2">13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="2">4 4</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="2">16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom5" size="2">-1 -2</array>
                        <scalar dataType="xsd:double" dictRef="g:lll">179.9382</scalar>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="2">estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">178.1587</scalar>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="69">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="69">15 15 10 10 10 9 9 10 10 13 13 5 5 5 10 10 10 13 13 13 5 5 9 9 13 13 4 4 4 8 8 8 4 4 6 6 5 5 5 16 16 16 17 17 17 6 6 6 18 18 18 19 19 19 5 5 5 20 20 20 8 8 8 24 24 24 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="69">1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 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 11 11 11 11 11 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="69">10 10 15 15 15 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 6 6 6 6 6 6 8 8 8 8 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="69">2 4 32 33 34 6 8 6 8 6 8 21 22 23 21 22 23 21 22 23 1 2 1 2 1 2 7 16 17 7 16 17 11 20 11 20 12 18 19 12 18 19 12 18 19 26 27 28 26 27 28 26 27 28 14 24 25 14 24 25 29 30 31 29 30 31 29 30 31</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="69">-0.5103 179.5154 169.7972 50.3085 -71.3411 164.431 -17.505 42.9889 -138.947 -74.7112 103.3529 60.6751 -179.2965 -59.8856 -177.1867 -57.1582 62.2526 -59.7509 60.2775 179.6884 75.8266 -104.1455 -49.693 130.3349 -167.0476 12.9802 -101.8882 136.2364 21.2473 80.0838 -41.7916 -156.7807 -178.9733 1.2991 -1.0689 179.2035 173.3441 -64.4332 51.1355 -64.7538 57.4689 173.0377 49.3705 171.5933 -72.838 59.1065 -60.994 179.1412 -62.9628 176.9366 57.0718 -178.7914 61.108 -58.7568 158.4274 35.6788 -79.5573 -21.8274 -144.576 100.1879 61.5401 -58.9236 -178.5257 -175.1369 64.3993 -55.2027 -59.9552 179.581 59.979</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="69">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">172</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">204</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">34</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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= 8256 NPrTT= 41413 LenC2= 7744 LenP2D= 25644.</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= 188 RedAO= T EigKep= 1.05D-03 NBF= 188</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188</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 18 out of a maximum of 172</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="96">0.00117 0.00176 0.00236 0.00298 0.00368 0.00423 0.00516 0.00574 0.00886 0.01375 0.01749 0.02059 0.03245 0.03559 0.04125 0.04244 0.04677 0.04845 0.05243 0.05347 0.05507 0.05523 0.05559 0.05570 0.05580 0.05617 0.05706 0.06616 0.07201 0.08222 0.09082 0.09424 0.09574 0.09727 0.10176 0.10719 0.12132 0.12791 0.12943 0.15305 0.15728 0.15940 0.15956 0.15995 0.16005 0.16009 0.16022 0.16027 0.16046 0.16109 0.16145 0.16431 0.17596 0.20579 0.21824 0.22002 0.22100 0.22571 0.24865 0.25440 0.26184 0.26812 0.28633 0.28735 0.29049 0.29776 0.29912 0.30620 0.31164 0.32289 0.32325 0.32420 0.32500 0.32542 0.32834 0.33049 0.33683 0.33892 0.33945 0.33999 0.34036 0.34098 0.34135 0.34161 0.34179 0.34240 0.34265 0.34361 0.34808 0.35741 0.36426 0.40097 0.50502 0.58050 0.93013 1.24896</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.62901555D-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">0.00107543 0.00000079</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000072 0.00000002</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="162">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="162">2.62799 2.80559 2.35934 2.25311 2.95596 2.94083 2.94043 2.81038 2.88568 2.57326 2.94016 2.09305 2.09119 2.91622 2.09236 2.09221 2.86360 2.07572 2.08358 2.08436 2.07962 2.92993 2.08799 2.09862 2.09114 2.08961 2.08886 2.09027 2.08757 2.08842 2.07587 2.08479 2.08349 2.01426 2.00576 1.88098 1.88197 1.92305 1.88328 1.88521 2.02032 2.10594 2.15693 1.98747 1.91352 1.92466 1.88913 1.89239 1.85139 1.95410 1.90768 1.91218 1.92156 1.90770 1.85814 2.20779 2.08279 1.99254 1.92350 1.91941 1.92265 1.88844 1.91724 1.89201 2.15423 1.92546 2.20290 1.95390 1.93857 1.90194 1.91491 1.89596 1.85541 1.93912 1.93576 1.94298 1.87962 1.88139 1.88237 1.93892 1.93574 1.93534 1.88161 1.88216 1.88793 1.82684 1.92037 1.92328 1.94144 1.94444 1.90647 3.14113 3.07879 0.01815 -3.08854 -3.11896 1.07679 -1.02650 -3.12668 0.01364 1.00521 -2.13765 -1.02589 2.11443 1.04557 3.12605 -1.07277 -3.10894 -1.02846 1.05591 -1.05450 1.02598 3.11035 1.40515 -1.70034 -0.79580 2.38189 -2.84905 0.32864 -1.78642 2.37757 0.34532 1.35649 -0.76271 -2.79496 -3.10999 0.01772 0.03023 -3.12524 -3.12449 -0.99060 1.03926 -0.99180 1.14209 -3.11124 1.00927 -3.14003 -1.11017 1.03923 -1.05081 3.13632 -1.08671 3.10644 1.01038 -3.12194 1.07121 -1.02485 2.25136 0.10409 -1.93421 -0.87697 -3.02424 1.22064 1.01148 -1.08091 3.10429 -3.11110 1.07970 -1.01828 -1.08962 3.10118 1.00320</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="162">0.00000 0.00001 -0.00003 0.00001 0.00002 -0.00003 0.00003 -0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00003 -0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00003 -0.00002 -0.00002 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00002 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="162">-0.00004 0.00000 0.00001 0.00000 -0.00007 0.00004 0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00004 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00003 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00006 -0.00005 -0.00005 0.00009 0.00001 -0.00004 0.00004 -0.00002 -0.00001 0.00003 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00003 -0.00002 0.00000 0.00001 -0.00002 0.00005 0.00001 -0.00001 0.00000 -0.00003 -0.00004 0.00001 0.00003 0.00001 0.00003 0.00001 -0.00001 -0.00001 0.00005 -0.00002 -0.00005 0.00001 0.00000 0.00000 0.00003 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00004 -0.00002 -0.00001 0.00002 0.00002 0.00002 0.00024 0.00014 0.00001 0.00010 -0.00023 -0.00023 -0.00024 0.00022 0.00014 0.00028 0.00019 0.00021 0.00013 0.00000 -0.00001 0.00000 -0.00010 -0.00010 -0.00009 -0.00006 -0.00007 -0.00006 -0.00013 -0.00004 -0.00004 0.00005 -0.00003 0.00006 -0.00026 -0.00026 -0.00025 -0.00017 -0.00017 -0.00016 -0.00008 0.00001 -0.00017 -0.00008 0.00014 0.00013 0.00018 0.00014 0.00013 0.00018 0.00013 0.00012 0.00017 0.00009 0.00008 0.00010 0.00012 0.00011 0.00013 0.00007 0.00005 0.00008 -0.00026 -0.00031 -0.00026 -0.00035 -0.00039 -0.00034 -0.00014 -0.00015 -0.00015 -0.00012 -0.00013 -0.00012 -0.00011 -0.00012 -0.00012</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="162">-0.00003 0.00003 -0.00003 -0.00001 0.00000 0.00001 0.00007 -0.00005 0.00002 0.00001 -0.00003 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00003 -0.00001 -0.00001 -0.00001 -0.00006 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00007 0.00007 0.00008 0.00003 -0.00010 -0.00004 -0.00005 0.00004 0.00003 -0.00007 0.00010 -0.00005 -0.00002 0.00000 0.00000 -0.00004 -0.00003 0.00003 0.00000 -0.00002 0.00003 0.00000 0.00003 0.00001 -0.00004 0.00001 0.00002 -0.00001 -0.00003 -0.00001 0.00002 0.00001 0.00000 -0.00001 -0.00002 0.00006 0.00000 -0.00002 -0.00002 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00004 0.00002 -0.00003 -0.00004 0.00000 0.00001 0.00001 0.00009 -0.00007 0.00004 -0.00006 -0.00001 0.00001 -0.00005 -0.00015 -0.00023 -0.00207 -0.00216 -0.00217 0.00036 0.00031 0.00038 0.00033 0.00038 0.00032 0.00021 0.00020 0.00023 0.00029 0.00028 0.00030 0.00016 0.00014 0.00017 0.00006 -0.00001 -0.00001 -0.00009 0.00012 0.00004 -0.00002 -0.00005 0.00004 0.00003 0.00001 0.00010 -0.00010 -0.00003 -0.00016 -0.00009 0.00002 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00003 -0.00006 -0.00004 0.00024 0.00024 0.00024 0.00023 0.00024 0.00023 0.00023 0.00023 0.00023 -0.00069 -0.00069 -0.00073 -0.00076 -0.00076 -0.00079 -0.00014 -0.00013 -0.00013 -0.00009 -0.00008 -0.00008 -0.00012 -0.00011 -0.00011</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="162">-0.00007 0.00003 -0.00002 -0.00001 -0.00008 0.00005 0.00008 -0.00005 0.00001 0.00000 -0.00002 0.00000 0.00002 0.00000 0.00000 -0.00001 -0.00003 0.00000 -0.00001 0.00000 0.00000 -0.00006 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00002 0.00003 0.00013 -0.00009 -0.00007 -0.00001 0.00002 0.00002 -0.00004 0.00011 -0.00005 -0.00002 -0.00001 0.00001 -0.00004 -0.00006 0.00002 0.00000 -0.00001 0.00001 0.00005 0.00004 0.00000 -0.00004 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00005 0.00002 -0.00001 -0.00001 0.00003 0.00004 -0.00005 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00006 0.00003 -0.00003 -0.00004 -0.00001 0.00000 -0.00002 0.00007 -0.00008 0.00006 -0.00004 0.00002 0.00024 0.00009 -0.00014 -0.00013 -0.00230 -0.00239 -0.00240 0.00058 0.00044 0.00066 0.00052 0.00059 0.00045 0.00021 0.00019 0.00023 0.00020 0.00017 0.00021 0.00009 0.00007 0.00011 -0.00006 -0.00005 -0.00005 -0.00004 0.00009 0.00010 -0.00028 -0.00030 -0.00021 -0.00014 -0.00016 -0.00007 -0.00017 -0.00002 -0.00033 -0.00017 0.00016 0.00012 0.00018 0.00016 0.00012 0.00018 0.00010 0.00006 0.00013 0.00033 0.00032 0.00034 0.00036 0.00034 0.00036 0.00030 0.00029 0.00031 -0.00096 -0.00100 -0.00099 -0.00111 -0.00115 -0.00114 -0.00028 -0.00028 -0.00028 -0.00021 -0.00021 -0.00021 -0.00023 -0.00023 -0.00023</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="162">2.62792 2.80563 2.35932 2.25310 2.95588 2.94088 2.94051 2.81033 2.88568 2.57325 2.94014 2.09305 2.09121 2.91622 2.09236 2.09220 2.86356 2.07571 2.08357 2.08435 2.07962 2.92987 2.08798 2.09863 2.09113 2.08961 2.08886 2.09027 2.08757 2.08843 2.07586 2.08477 2.08349 2.01427 2.00579 1.88100 1.88209 1.92297 1.88320 1.88520 2.02034 2.10596 2.15688 1.98758 1.91347 1.92464 1.88912 1.89240 1.85135 1.95404 1.90770 1.91218 1.92155 1.90771 1.85819 2.20783 2.08279 1.99250 1.92348 1.91939 1.92265 1.88844 1.91724 1.89206 2.15425 1.92546 2.20288 1.95394 1.93861 1.90189 1.91490 1.89595 1.85540 1.93913 1.93576 1.94297 1.87963 1.88140 1.88236 1.93897 1.93576 1.93531 1.88157 1.88215 1.88794 1.82682 1.92044 1.92320 1.94150 1.94440 1.90649 3.14137 3.07888 0.01801 -3.08867 -3.12126 1.07439 -1.02890 -3.12610 0.01409 1.00587 -2.13713 -1.02530 2.11489 1.04578 3.12624 -1.07254 -3.10875 -1.02829 1.05612 -1.05441 1.02605 3.11046 1.40508 -1.70040 -0.79585 2.38185 -2.84896 0.32874 -1.78670 2.37727 0.34511 1.35635 -0.76287 -2.79503 -3.11017 0.01771 0.02990 -3.12541 -3.12433 -0.99049 1.03944 -0.99164 1.14220 -3.11105 1.00937 -3.13996 -1.11004 1.03956 -1.05049 3.13666 -1.08636 3.10678 1.01074 -3.12164 1.07150 -1.02454 2.25041 0.10309 -1.93520 -0.87808 -3.02539 1.21950 1.01120 -1.08119 3.10401 -3.11131 1.07949 -1.01849 -1.08985 3.10095 1.00297</array>
                     </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">0.000033 0.000008 0.005546 0.001075</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">-8.541528e-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="33">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="33">1 1 2 3 4 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 9 11 11 11 12 12 12 14 14 14 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="33">10 15 10 13 5 9 10 13 6 8 7 16 17 12 18 19 11 20 21 22 23 14 24 25 26 27 28 29 30 31 32 33 34</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="33">1.3907 1.4847 1.2485 1.1923 1.5642 1.5562 1.556 1.4872 1.527 1.3617 1.5559 1.1076 1.1066 1.5432 1.1072 1.1071 1.5153 1.0984 1.1026 1.103 1.1005 1.5505 1.1049 1.1105 1.1066 1.1058 1.1054 1.1061 1.1047 1.1051 1.0985 1.1032 1.1025</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="33">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="58">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="58">10 5 5 5 9 9 10 4 4 6 5 5 5 7 7 16 6 6 6 12 12 18 5 5 11 4 4 4 21 21 22 1 1 2 8 8 8 14 14 24 7 7 7 26 26 27 11 11 11 29 29 30 1 1 1 32 32 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="58">1 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="58">15 9 10 13 10 13 13 6 8 8 7 16 17 16 17 17 12 18 19 18 19 19 11 20 20 21 22 23 22 23 23 2 4 4 14 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="58">115.4086 114.9218 107.7719 107.8289 110.1829 107.9039 108.0144 115.7558 120.6612 123.5829 113.8739 109.6368 110.2747 108.239 108.4259 106.0769 111.9616 109.3021 109.5598 110.0974 109.303 106.4635 126.4969 119.3348 114.1641 110.2085 109.9739 110.1599 108.1998 109.85 108.4045 123.4285 110.3209 126.2167 111.9505 111.0716 108.9732 109.716 108.6306 106.3071 111.1035 110.9109 111.3243 107.6945 107.7957 107.8517 111.0917 110.9095 110.8868 107.8083 107.8397 108.1705 104.6704 110.0292 110.196 111.2362 111.4082 109.2327</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="58">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="lll">
                        <array dataType="xsd:string" dictRef="g:symbol" size="1">A59</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="1">3</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="1">13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="1">4</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="1">16</array>
                        <array dataType="xsd:integer" dictRef="g:atom5" size="1">-1</array>
                        <scalar dataType="xsd:double" dictRef="g:lll">179.9735</scalar>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="3">-DE/DX|=|0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="68">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="68">15 15 10 10 10 9 9 10 10 13 13 5 5 5 10 10 10 13 13 13 5 5 9 9 13 13 4 4 4 8 8 8 4 4 6 6 5 5 5 16 16 16 17 17 17 6 6 6 18 18 18 19 19 19 5 5 5 20 20 20 8 8 8 24 24 24 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="68">1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 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 11 11 11 11 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="68">10 10 15 15 15 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 6 6 6 6 6 6 8 8 8 8 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 14 14 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="68">2 4 32 33 34 6 8 6 8 6 8 21 22 23 21 22 23 21 22 23 1 2 1 2 1 2 7 16 17 7 16 17 11 20 11 20 12 18 19 12 18 19 12 18 19 26 27 28 26 27 28 26 27 28 14 24 25 14 24 25 29 30 31 29 30 31 29 30</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="68">1.0401 -176.9603 -178.7035 61.6953 -58.814 -179.1456 0.7816 57.5943 -122.4784 -58.7793 121.148 59.9067 179.1096 -61.465 -178.1293 -58.9263 60.4991 -60.4184 58.7846 178.21 80.509 -97.4225 -45.596 136.4725 -163.2386 18.8298 -102.3542 136.225 19.7852 77.7209 -43.6999 -160.1397 -178.1895 1.0154 1.7319 -179.0632 -179.0201 -56.7575 59.5451 -56.826 65.4367 -178.2607 57.827 -179.9104 -63.6078 59.5436 -60.2068 179.6979 -62.264 177.9856 57.8903 -178.8738 61.3758 -58.7195 128.9936 5.9639 -110.8222 -50.2467 -173.2764 69.9375 57.9533 -61.9317 177.8628 -178.2529 61.862 -58.3434 -62.4306 177.6843</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="68">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="1.772983"
                                 y3="-0.468797"
                                 z3="-1.362795">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.54144"
                                 y3="-0.383093"
                                 z3="0.761592">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="0.906606"
                                 y3="2.324463"
                                 z3="2.348908">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.611208"
                                 y3="1.025283"
                                 z3="0.083848">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.726348"
                                 y3="0.284627"
                                 z3="0.152932">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.731334"
                                 y3="-0.947186"
                                 z3="1.017782">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.644393"
                                 y3="-2.230282"
                                 z3="0.174507">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.814536"
                                 y3="0.739074"
                                 z3="-0.485483">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.728804"
                                 y3="2.038191"
                                 z3="-1.063126">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.755873"
                                 y3="-0.002901"
                                 z3="-0.068673">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.157235"
                                 y3="0.074403"
                                 z3="-0.440475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.485103"
                                 y3="-3.467686"
                                 z3="1.052121">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.791468"
                                 y3="1.742484"
                                 z3="1.359571">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.294496"
                                 y3="1.031832"
                                 z3="-0.788957">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.804163"
                                 y3="-1.443846"
                                 z3="-1.68312">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-1.65332"
                                 y3="-0.967528"
                                 z3="1.638206">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.097127"
                                 y3="-0.924986"
                                 z3="1.757822">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.549858"
                                 y3="-2.326252"
                                 z3="-0.455767">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.204827"
                                 y3="-2.156817"
                                 z3="-0.535313">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.781804"
                                 y3="1.644069"
                                 z3="-1.096087">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.027576"
                                 y3="2.830095"
                                 z3="-0.987959">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.7111"
                                 y3="2.529261"
                                 z3="-1.071297">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.605091"
                                 y3="1.539277"
                                 z3="-2.036766">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.339552"
                                 y3="-0.369404"
                                 z3="0.563244">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.157993"
                                 y3="-0.785537"
                                 z3="-1.146237">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.321102"
                                 y3="-3.580869"
                                 z3="1.751782">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.434444"
                                 y3="-3.424316"
                                 z3="1.649096">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.438915"
                                 y3="-4.380114"
                                 z3="0.447062">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.198922"
                                 y3="1.427065"
                                 z3="-1.806735">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.323606"
                                 y3="1.887982"
                                 z3="-0.103885">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-5.266905"
                                 y3="0.529651"
                                 z3="-0.723804">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="2.500832"
                                 y3="-1.792003"
                                 z3="-2.675979">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="2.803066"
                                 y3="-2.253025"
                                 z3="-0.944697">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.775166"
                                 y3="-0.939715"
                                 z3="-1.703217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                        </bondArray>
                        <formula concise="C12H19NO2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">190.13389999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H19NO2/c1-5-7-10(8-6-2)12(3,9-13)11(14)15-4/h7H,5-6,8H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,12,9,15,11,7,8,6,13,5,10,4,3,2,1/CRV:7.3,9.2,10.3,11.3,13.1,14.1/rA:34OO1N1CC3CCC3CC3CCC2CCHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s5;s4;s1s2s4;s8;s7;s3s4;s11;s1;s6;s6;s7;s7;s8;s9;s9;s9;s11;s11;s12;s12;s12;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="595">0.000000 2.260728 0.000000 4.725426 3.538801 0.000000 2.382178 2.483678 2.627856 0.000000 3.018564 3.390392 3.413177 1.530490 0.000000 3.488210 3.330898 3.893383 2.562281 1.505109 0.000000 3.363010 3.729116 5.280087 3.490481 2.516336 1.537858 0.000000 3.885733 4.667867 4.236962 2.508045 1.340988 2.505315 3.259125 0.000000 2.732234 3.532402 3.428635 1.534718 2.582877 3.921053 4.651588 2.913753 0.000000 1.375538 1.204575 3.461586 1.546183 2.508626 2.873718 3.283541 3.670433 2.491960 0.000000 5.045076 5.842017 5.418324 3.921766 2.511083 3.009178 3.464701 1.498884 4.398347 4.927762 0.000000 4.463643 4.331176 6.096515 4.725063 3.866082 2.532732 1.525368 4.672092 6.021837 4.275849 4.681295 0.000000 3.642034 2.817456 1.153579 1.474564 2.425920 3.109674 4.387362 3.346986 2.441481 2.452820 4.649184 5.373084 0.000000 6.276582 7.150960 6.210359 4.982747 3.765256 4.458356 4.989279 2.515553 5.130445 6.180327 1.526916 6.176302 5.566707 0.000000 1.454875 2.677842 5.835934 3.745374 4.338573 4.476749 3.995222 5.247081 4.100743 2.404511 6.275947 4.732520 4.843718 7.570962 0.000000 4.581953 4.325047 4.230310 3.393437 2.152489 1.111485 2.180572 2.729201 4.691061 3.932752 2.769169 2.821173 3.660436 4.106625 5.579179 0.000000 3.571394 2.694585 3.400523 2.621072 2.171853 1.111080 2.181865 3.384667 4.139708 2.633963 4.052426 2.702282 2.784979 5.440733 4.408780 1.755045 0.000000 3.913325 4.690048 5.960668 4.024199 2.804527 2.177878 1.107394 3.076875 4.960801 4.059022 2.889124 2.170323 5.033078 4.349802 4.608962 2.498311 3.094525 0.000000 2.448112 3.207463 5.375230 3.267150 2.702113 2.179841 1.109241 3.530792 4.260426 2.694968 4.036186 2.171250 4.374846 5.520482 2.929562 3.096983 2.605278 1.764640 0.000000 4.143893 5.123553 4.422496 2.738914 2.126527 3.505215 4.233050 1.092211 2.541569 4.035251 2.187576 5.694407 3.558324 2.604378 5.559759 3.783293 4.274953 4.028307 4.325264 0.000000 3.776930 4.470498 3.501863 2.194120 2.875643 4.334296 5.228691 2.796082 1.097667 3.471548 4.205751 6.635759 2.713785 4.634648 5.173835 4.895072 4.653547 5.402637 5.012803 2.120298 0.000000 3.012831 3.539880 3.519511 2.192276 3.532460 4.734492 5.454688 3.997256 1.098236 2.723803 5.488620 6.730199 2.715485 6.195901 4.165896 5.557721 4.747699 5.881218 4.951309 3.603409 1.766477 0.000000 2.418795 3.908422 4.465598 2.182025 2.853358 4.159182 4.545384 2.983521 1.100997 2.752454 4.341555 5.983262 3.407511 5.081386 3.722903 4.988979 4.552968 4.699540 4.009449 2.567708 1.779459 1.770721 0.000000 5.464203 5.884352 5.336232 4.217046 2.724876 2.709841 3.298161 2.157365 4.999311 5.147524 1.112500 4.241018 4.707391 2.168831 6.629164 2.087265 3.680550 2.840888 4.118774 3.038755 4.859240 6.048394 5.095422 0.000000 4.945882 6.023729 6.197508 4.358790 2.957362 3.255424 3.185881 2.136799 4.804949 5.091144 1.112474 4.378475 5.316785 2.173044 6.022368 3.170218 4.364494 2.331662 3.682689 2.792740 4.785118 5.890804 4.512051 1.768744 0.000000 5.381352 5.111309 6.339731 5.266162 4.225176 2.796939 2.183991 4.889861 6.610572 5.058032 4.640947 1.096006 5.740633 6.047598 5.777822 2.636820 3.010835 2.549444 3.096318 5.968466 7.090829 7.382257 6.654263 3.974955 4.425671 0.000000 4.426993 3.804751 5.810433 4.720188 4.164397 2.809585 2.182663 5.191161 6.105881 4.050060 5.432081 1.097190 5.187207 6.940045 4.543291 3.224079 2.524332 3.094131 2.535926 6.175460 6.803321 6.668993 6.184816 4.975400 5.261430 1.765501 0.000000 4.844221 4.995760 7.097802 5.518424 4.682834 3.492309 2.176760 5.382198 6.696184 4.923725 5.293364 1.095789 6.311317 6.758876 4.865891 3.813050 3.734079 2.503526 2.514461 6.362031 7.363124 7.393743 6.503733 4.951059 4.780478 1.766166 1.766689 0.000000 6.281323 7.436764 6.643877 5.183925 4.147798 5.063510 5.471397 2.811465 5.020848 6.365944 2.186658 6.776732 5.918528 1.096000 7.569717 4.907319 6.057578 4.788532 5.818396 2.528749 4.476496 6.056737 4.810826 3.095580 2.532864 6.784121 7.546307 7.276028 0.000000 6.656400 7.282561 5.793257 5.013171 3.946767 4.711765 5.529395 2.785864 5.144857 6.366847 2.182380 6.689816 5.322298 1.096888 8.024971 4.280099 5.560721 5.057397 6.087137 2.739474 4.486094 6.145307 5.305627 2.551316 3.097233 6.508983 7.343874 7.394822 1.768527 0.000000 7.138994 8.000610 7.125668 5.954004 4.630914 5.077950 5.458187 3.466916 6.191878 7.073346 2.176748 6.480605 6.520376 1.096362 8.364037 4.569314 6.086647 4.695153 6.098565 3.677832 5.728210 7.267169 6.101111 2.485856 2.521047 6.212428 7.332796 6.984712 1.765978 1.766119 0.000000 2.001272 3.715316 6.688523 4.373148 4.767580 4.980410 4.267294 5.461412 4.517938 3.248676 6.363542 5.061862 5.630292 7.596801 1.094985 6.045571 5.117432 4.650038 3.160250 5.713460 5.532273 4.676751 3.885853 6.828355 5.947721 6.116559 5.063663 5.009373 7.483628 8.168899 8.338993 0.000000 2.102224 2.544900 5.949604 4.075469 4.483440 4.248355 3.624653 5.521393 4.767717 2.631936 6.418438 4.034196 5.031925 7.822399 1.095464 5.308791 4.048383 4.380909 2.632052 6.019244 5.818291 4.907003 4.517219 6.599520 6.142342 5.103227 3.702709 4.119702 7.957010 8.285189 8.539117 1.816927 0.000000 2.084799 2.811973 5.941651 4.131035 5.020750 5.264260 4.972315 5.962045 4.307895 2.761684 7.119068 5.668546 5.047506 8.357171 1.094257 6.374507 5.050443 5.642207 3.948754 6.158284 5.402213 4.085766 4.038073 7.488746 6.957204 6.699601 5.345247 5.849660 8.318560 8.726044 9.212890 1.815651 1.801420 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6436751 0.4547910 0.3667244</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="52">-9.96010 -9.93826 -9.91953 -9.90549 -9.90303 -9.90221 -9.89932 -9.89675 -9.88641 -9.88099 -1.04800 -0.96522 -0.85062 -0.79161 -0.73733 -0.71439 -0.68094 -0.66681 -0.62890 -0.60866 -0.56477 -0.54083 -0.53448 -0.49238 -0.48644 -0.46555 -0.44189 -0.42790 -0.41575 -0.40527 -0.40392 -0.39903 -0.38574 -0.37639 -0.36791 -0.36202 -0.35795 -0.34835 -0.33392 -0.32794 -0.32076 -0.31690 -0.31130 -0.30461 -0.30186 -0.29513 -0.29223 -0.28880 -0.28383 -0.26895 -0.24679 -0.21845</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="131">-0.05594 -0.03104 -0.00317 0.01695 0.04104 0.06168 0.07998 0.08367 0.09351 0.09606 0.10222 0.11650 0.12966 0.13195 0.13450 0.13888 0.14561 0.15128 0.15867 0.16317 0.16589 0.16957 0.17504 0.18035 0.18227 0.18953 0.19253 0.19724 0.20536 0.21124 0.22465 0.23041 0.23810 0.24430 0.25039 0.25360 0.26330 0.27208 0.27940 0.28543 0.29020 0.29249 0.29778 0.29842 0.31393 0.32257 0.33447 0.34348 0.35673 0.36174 0.37160 0.38686 0.39127 0.40779 0.41230 0.42441 0.43183 0.44543 0.46224 0.47128 0.49267 0.49368 0.51623 0.52964 0.53428 0.55326 0.55887 0.58330 0.59436 0.62662 0.62946 0.65521 0.67423 0.67783 0.68935 0.71237 0.74848 0.75928 0.81040 0.82835 0.83834 0.86168 0.87504 0.89052 0.90231 0.93107 0.94405 0.96432 0.98000 1.01942 1.02687 1.04910 1.05550 1.06895 1.07633 1.08355 1.09404 1.09965 1.10493 1.10903 1.11569 1.14108 1.16523 1.17450 1.19663 1.21852 1.27552 1.28480 1.31676 1.34835 1.35628 1.37698 1.42968 1.49400 1.71970 1.77619 22.38012 22.49013 22.50798 22.55729 22.57350 22.59521 22.61149 22.65847 22.66660 22.67243 22.70501 22.78458 31.50931 41.52091 41.56386</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="188">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="188">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
                     <array dataType="xsd:double" dictRef="cc:eigenvalues" size="188">-18.81833 -18.77816 -14.00511 -10.04365 -9.97322 -9.96010 -9.93826 -9.91953 -9.90549 -9.90303 -9.90221 -9.89932 -9.89675 -9.88641 -9.88099 -1.04800 -0.96522 -0.85062 -0.79161 -0.73733 -0.71439 -0.68094 -0.66681 -0.62890 -0.60866 -0.56477 -0.54083 -0.53448 -0.49238 -0.48644 -0.46555 -0.44189 -0.42790 -0.41575 -0.40527 -0.40392 -0.39903 -0.38574 -0.37639 -0.36791 -0.36202 -0.35795 -0.34835 -0.33392 -0.32794 -0.32076 -0.31690 -0.31130 -0.30461 -0.30186 -0.29513 -0.29223 -0.28880 -0.28383 -0.26895 -0.24679 -0.21845 -0.05594 -0.03104 -0.00317 0.01695 0.04104 0.06168 0.07998 0.08367 0.09351 0.09606 0.10222 0.11650 0.12966 0.13195 0.13450 0.13888 0.14561 0.15128 0.15867 0.16317 0.16589 0.16957 0.17504 0.18035 0.18227 0.18953 0.19253 0.19724 0.20536 0.21124 0.22465 0.23041 0.23810 0.24430 0.25039 0.25360 0.26330 0.27208 0.27940 0.28543 0.29020 0.29249 0.29778 0.29842 0.31393 0.32257 0.33447 0.34348 0.35673 0.36174 0.37160 0.38686 0.39127 0.40779 0.41230 0.42441 0.43183 0.44543 0.46224 0.47128 0.49267 0.49368 0.51623 0.52964 0.53428 0.55326 0.55887 0.58330 0.59436 0.62662 0.62946 0.65521 0.67423 0.67783 0.68935 0.71237 0.74848 0.75928 0.81040 0.82835 0.83834 0.86168 0.87504 0.89052 0.90231 0.93107 0.94405 0.96432 0.98000 1.01942 1.02687 1.04910 1.05550 1.06895 1.07633 1.08355 1.09404 1.09965 1.10493 1.10903 1.11569 1.14108 1.16523 1.17450 1.19663 1.21852 1.27552 1.28480 1.31676 1.34835 1.35628 1.37698 1.42968 1.49400 1.71970 1.77619 22.38012 22.49013 22.50798 22.55729 22.57350 22.59521 22.61149 22.65847 22.66660 22.67243 22.70501 22.78458 31.50931 41.52091 41.56386</array>
                     <matrix cols="188"
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.710236"
                                 y3="-3.452103"
                                 z3="1.489864">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.890133"
                                 y3="1.574667"
                                 z3="1.407989">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.238103"
                                 y3="0.991651"
                                 z3="-0.697703">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.832646"
                                 y3="-1.275224"
                                 z3="-2.045952">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-1.747481"
                                 y3="-0.889974"
                                 z3="1.614953">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.001045"
                                 y3="-0.793851"
                                 z3="1.867188">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.375438"
                                 y3="-2.459742"
                                 z3="-0.34164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.375001"
                                 y3="-2.383301"
                                 z3="-0.064718">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.597879"
                                 y3="1.41274"
                                 z3="-1.443229">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.089038"
                                 y3="2.940551"
                                 z3="-0.721747">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.672176"
                                 y3="2.707209"
                                 z3="-0.91052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.550062"
                                 y3="1.828257"
                                 z3="-1.988684">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.221203"
                                 y3="-0.805612"
                                 z3="0.020895">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.207372"
                                 y3="-0.616077"
                                 z3="-1.741802">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.690542"
                                 y3="-3.431451"
                                 z3="2.002804">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.075052"
                                 y3="-3.348423"
                                 z3="2.261429">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.595262"
                                 y3="-4.446406"
                                 z3="1.020817">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.159035"
                                 y3="1.732408"
                                 z3="-1.515346">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.193964"
                                 y3="1.539908"
                                 z3="0.260322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-5.229284"
                                 y3="0.508711"
                                 z3="-0.773058">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="2.738724"
                                 y3="-1.325373"
                                 z3="-3.139281">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="2.60073"
                                 y3="-2.247915"
                                 z3="-1.579922">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.844631"
                                 y3="-0.959457"
                                 z3="-1.74303">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                        </bondArray>
                        <formula concise="C12H19NO2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">190.13389999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H19NO2/c1-5-7-10(8-6-2)12(3,9-13)11(14)15-4/h7H,5-6,8H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,12,9,15,11,7,8,6,13,5,10,4,3,2,1/CRV:7.3,9.2,10.3,11.3,13.1,14.1/rA:34OO1N1CC3CCC3CC3CCC2CCHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s5;s4;s1s2s4;s8;s7;s3s4;s11;s1;s6;s6;s7;s7;s8;s9;s9;s9;s11;s11;s12;s12;s12;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="595">0.000000 2.325026 0.000000 4.792683 3.570030 0.000000 2.420348 2.505110 2.678312 0.000000 3.100200 3.361586 3.483575 1.564226 0.000000 3.821163 3.364624 3.759110 2.618116 1.527034 0.000000 3.807703 3.606016 5.112658 3.593345 2.583738 1.555868 0.000000 3.768420 4.598161 4.498332 2.544308 1.361708 2.546854 3.330530 0.000000 2.793510 3.646089 3.466557 1.556219 2.630615 4.009954 4.913408 2.924319 0.000000 1.390673 1.248507 3.517950 1.556008 2.520672 3.034394 3.408449 3.592229 2.552234 0.000000 5.010608 5.814267 5.687014 3.992354 2.570047 3.108371 3.585900 1.515349 4.422245 4.913535 0.000000 5.136213 4.446974 5.874517 4.892045 3.944980 2.568671 1.543198 4.719459 6.321197 4.607262 4.733655 0.000000 3.671158 2.810772 1.192296 1.487187 2.466381 3.012722 4.284863 3.529544 2.461002 2.462553 4.840277 5.276012 0.000000 6.268043 7.056227 6.251961 4.943698 3.699380 4.338574 5.047092 2.541001 5.084543 6.116989 1.550454 6.080974 5.574285 0.000000 1.484655 2.731997 5.909895 3.798766 4.395480 4.790975 4.373061 5.097498 4.223779 2.431039 6.187854 5.458279 4.881081 7.546654 0.000000 4.871972 4.416596 4.153271 3.441864 2.166880 1.107595 2.173981 2.774814 4.708024 4.097634 2.879156 2.766953 3.615840 3.884853 5.876071 0.000000 3.982674 2.852840 3.105136 2.649404 2.174294 1.106612 2.175712 3.416861 4.179372 2.889904 4.148509 2.777516 2.571230 5.266598 4.854107 1.769238 0.000000 4.097153 4.442683 5.856344 4.045475 2.809466 2.187593 1.107230 3.087542 5.137856 4.005467 2.989615 2.186705 4.946764 4.498194 4.692093 2.535911 3.090116 0.000000 3.013086 2.900631 5.171760 3.417215 2.834832 2.190869 1.107147 3.698307 4.683387 2.777464 4.243817 2.176420 4.254380 5.750800 3.345615 3.091319 2.529517 1.773856 0.000000 3.821237 4.994246 4.773067 2.725364 2.127519 3.536053 4.300548 1.098423 2.470163 3.848087 2.205797 5.749578 3.787594 2.775592 5.217085 3.831103 4.287711 4.032258 4.494717 0.000000 3.841958 4.550250 3.506871 2.196120 2.889880 4.314410 5.415416 2.873981 1.102581 3.513498 4.253252 6.792874 2.712967 4.584052 5.297407 4.783672 4.544938 5.564394 5.384276 2.265247 0.000000 3.057341 3.678326 3.511874 2.193422 3.570275 4.806504 5.685600 4.015921 1.102994 2.782959 5.520158 7.026724 2.696243 6.157908 4.300659 5.568823 4.771348 6.025691 5.320840 3.557061 1.786605 0.000000 2.477154 4.014872 4.504834 2.193934 2.900266 4.329486 4.948057 2.884726 1.100485 2.797627 4.284172 6.447547 3.423061 5.029222 3.852930 5.064947 4.695171 4.980688 4.633521 2.254734 1.802991 1.787213 0.000000 5.344211 5.783280 5.695725 4.279522 2.725506 2.671467 3.052063 2.172807 5.033566 5.076870 1.104917 3.932777 4.949025 2.186463 6.414163 2.172554 3.713733 2.504881 3.927992 3.114471 4.939202 6.095293 5.019773 0.000000 5.053845 6.186258 6.561935 4.555982 3.214792 3.743330 3.801395 2.150316 4.874535 5.241013 1.110539 4.972162 5.613385 2.176543 6.083486 3.670708 4.832220 2.952209 4.332330 2.606859 4.838814 5.961983 4.489324 1.772912 0.000000 5.971466 5.308183 6.157042 5.395795 4.253317 2.829454 2.199024 4.859566 6.798298 5.384791 4.597439 1.106586 5.663471 5.774654 6.442124 2.571532 3.136365 2.557327 3.104792 5.945580 7.112693 7.581455 6.972576 3.628487 4.924345 0.000000 5.268803 4.089745 5.505754 4.931160 4.263423 2.831436 2.195974 5.263014 6.449007 4.530381 5.495113 1.105776 5.062562 6.796765 5.518697 3.127864 2.585873 3.109605 2.536216 6.260341 6.962576 7.020167 6.714695 4.727703 5.853706 1.786365 0.000000 5.517208 5.016301 6.873189 5.690787 4.774556 3.535527 2.200897 5.446279 7.056838 5.205779 5.365577 1.105378 6.213664 6.767279 5.586772 3.785342 3.796456 2.532152 2.525114 6.434777 7.606571 7.748906 7.052678 4.598999 5.396906 1.787196 1.787178 0.000000 6.315369 7.368794 6.563809 5.105717 4.092954 5.024311 5.735733 2.797530 4.905956 6.313734 2.204937 6.914091 5.836512 1.106126 7.629614 4.742494 5.927039 5.167217 6.292923 2.582036 4.319061 5.942985 4.733797 3.111449 2.544078 6.718354 7.616192 7.570360 0.000000 6.567310 7.047892 5.706646 4.875063 3.731445 4.290690 5.274526 2.825129 5.081318 6.193554 2.201547 6.210339 5.212139 1.104692 7.913098 3.704677 5.062267 4.929873 6.030976 3.107719 4.447098 6.094675 5.258038 2.550500 3.103246 5.832476 6.791517 7.026020 1.786413 0.000000 7.155046 7.945575 7.230587 5.957350 4.615377 5.033660 5.555527 3.499514 6.162660 7.048730 2.201600 6.421110 6.583350 1.105147 8.354484 4.447681 6.001992 4.883643 6.346140 3.801776 5.686705 7.244477 6.051430 2.527884 2.508335 5.979380 7.226450 7.017502 1.787137 1.789728 0.000000 2.058393 3.795697 6.784958 4.476412 4.967358 5.510836 5.002264 5.420474 4.621767 3.308150 6.423247 6.152014 5.701332 7.746355 1.098501 6.551209 5.730805 5.102932 4.019867 5.401850 5.660284 4.729336 4.007430 6.765914 6.149154 7.105982 6.352602 6.177598 7.717919 8.235854 8.511876 0.000000 2.131492 2.741431 6.131326 4.141170 4.455083 4.502917 3.793099 5.241911 4.880644 2.732256 6.159789 4.672917 5.144501 7.618578 1.103221 5.564007 4.555791 4.169907 2.695930 5.572019 5.906903 5.085623 4.581212 6.207879 6.035159 5.714166 4.727171 4.670286 7.844844 7.993871 8.340212 1.817065 0.000000 2.133071 2.692162 5.909712 4.164961 5.044477 5.417027 5.143330 5.871177 4.531497 2.713644 7.070159 6.116511 5.007971 8.380341 1.102535 6.523235 5.275818 5.609266 4.108819 5.944587 5.632658 4.342473 4.322717 7.284306 7.060358 7.126020 5.996047 6.285723 8.447287 8.653280 9.242959 1.818362 1.798337 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6022386 0.4315819 0.3725526</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= 185 185 185 185 185 MxSgAt= 34 MxSgA2= 34.</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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= 8256 NPrTT= 41413 LenC2= 7710 LenP2D= 25425.</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= 188 RedAO= T EigKep= 1.21D-03 NBF= 188</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188</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= 185 185 185 185 185 MxSgAt= 34 MxSgA2= 34.</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">-672.547620116533</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-672.530864177014</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.016755939519</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-672.777197286329</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.246333109316</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-672.835559045913</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.058361759583</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-672.923186352176</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.087627306263</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-672.927474188229</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004287836053</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-672.927975704035</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000501515805</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-672.928138186394</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000162482360</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-672.928145484511</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007298117</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-672.927983481250</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000162003261</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-672.927983469269</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000011981</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-672.927983783454</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000314185</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-672.927983919462</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000136008</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-672.927983954084</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000034622</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-672.927983956304</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002220</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-672.927983956339</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000035</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-672.927983956364</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000025</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-672.927983956366</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000002</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">-672.927983956</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">6.703124095912e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.647674770268e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.264304929859e+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=161326707.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      126906 IEndB=      126906 NGot=   939524096 MDV=   781572930</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   781572930 LenY=   781537145</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=  17766 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">-6.02050435e-01 -9.97903148e-01 -1.95023930e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="34">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="34">8 8 7 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</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012848484 0.007328883 -0.011185409</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.041172585 -0.017378105 0.051161931</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008050457 0.044984585 0.075656356</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006699684 0.003999100 0.000092172</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008900994 0.000022689 0.006926544</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003397994 0.000842128 0.011106947</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001065147 -0.003490071 -0.004728365</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010203410 0.004635222 -0.007137851</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001594654 0.008207287 -0.013005065</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.033335108 0.018978605 -0.035279981</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004680797 -0.008838551 0.002793396</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000933989 -0.005568210 0.000023503</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005287638 -0.042936461 -0.067973677</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005713173 0.000648496 -0.000001109</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001038518 -0.003392828 -0.006336560</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000744124 -0.002304808 -0.002399526</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000022716 -0.000140166 -0.003344012</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000043269 0.000455707 0.000668654</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001919871 -0.000420578 0.001853579</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003125075 0.002298577 -0.002771857</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002151118 0.002371364 0.002618197</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003646522 0.000969705 0.002266225</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000923194 -0.001801070 0.001100647</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000369958 0.000559734 -0.002346883</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001971819 0.000974181 0.000333079</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005538791 0.000032080 0.003969427</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005004088 0.001293575 0.002903885</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000135797 -0.005876380 -0.003397664</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001597583 0.002043169 -0.006202789</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000632111 0.004151132 0.003905431</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005293076 -0.002595812 0.000052240</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004536578 -0.004343414 -0.002898833</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002591992 -0.004635472 0.002105591</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006756943 -0.001074295 -0.000528221</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.075656356</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.015163725</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">-672.941845513892</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-672.941854427893</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008914001</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-672.941854398755</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000029138</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-672.941854455286</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000056531</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-672.941854473809</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000018524</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-672.941854476391</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002581</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-672.941854476691</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000301</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-672.941854476713</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000022</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-672.941854476698</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000015</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-672.941854477</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">6.694624198027e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.613004356391e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.247576214856e+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=161326707.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      126906 IEndB=      126906 NGot=   939524096 MDV=   781572930</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   781572930 LenY=   781537145</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=  17766 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="188">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="188">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
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                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">6.694624198027D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT4054.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-03-25T14:08:45.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="34">O O N 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="34">-0.265812 -0.166246 0.032550 0.034655 0.492392 -0.588876 -0.377288 -0.311015 -0.772073 0.160775 -0.426488 -0.712072 -0.215369 -0.720309 -0.511945 0.216728 0.240733 0.217610 0.229361 0.223580 0.229905 0.238956 0.261864 0.213439 0.217862 0.216821 0.224742 0.222431 0.215409 0.225418 0.224966 0.236326 0.246057 0.244911</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">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">8   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>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">9   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>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">10  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>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">11  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>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">12  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>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">13  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</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>
                           <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">14  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>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  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>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </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="188">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="188">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|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</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="188">1.13240 0.85927 0.95086 0.89877 1.17842 1.16066 1.07634 0.38645 0.36695 0.25324 1.13254 0.85910 0.97759 0.86213 1.08431 1.09991 1.18881 0.31660 0.34556 0.34406 1.16045 0.82960 0.95440 0.75292 0.82359 0.86292 1.01960 0.21830 0.21069 0.16796 1.17434 0.81378 0.72866 0.61977 0.88383 0.87428 0.84305 0.03507 -0.01659 0.01748 1.17446 0.81389 0.74981 0.42003 0.84883 0.84061 0.85643 -0.09292 -0.03720 -0.02801 1.17425 0.81413 0.71815 0.71377 0.93720 0.85396 0.88769 0.25910 0.05760 0.16563 1.17432 0.81422 0.72529 0.62340 0.92200 0.84055 0.88350 0.18725 0.04879 0.14210 1.17443 0.81399 0.74750 0.57696 0.88644 0.85374 0.84777 0.02892 0.18178 0.18758 1.17423 0.81427 0.72371 0.74299 0.94012 0.87483 0.89768 0.24978 0.16234 0.17905 1.17465 0.81384 0.80210 0.27875 0.82410 0.81199 0.79231 0.10520 0.13516 0.05586 1.17426 0.81423 0.72269 0.65756 0.85464 0.89024 0.92736 0.08733 0.14113 0.19112 1.17425 0.81437 0.72490 0.68671 0.91919 0.89005 0.89316 0.23065 0.17876 0.17947 1.17464 0.81362 0.78140 0.34962 0.78220 0.80682 0.91449 0.22699 0.21751 0.12832 1.17427 0.81437 0.72565 0.68588 0.88467 0.88996 0.92314 0.17130 0.17385 0.23584 1.17437 0.81430 0.75186 0.67917 0.84462 0.83338 0.95009 0.13357 0.12939 0.19212 0.51203 0.27542 0.51158 0.24192 0.51579 0.27297 0.51706 0.26803 0.51825 0.24995 0.50894 0.25490 0.50960 0.25156 0.50765 0.23770 0.51537 0.26295 0.50961 0.27810 0.51060 0.28081 0.50999 0.26538 0.51111 0.26974 0.51093 0.27783 0.50995 0.26381 0.51083 0.26838 0.51270 0.25087 0.50956 0.24952 0.50908 0.24117</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="34">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="34">O O N 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="34">-0.263354 -0.210599 -0.000422 0.026316 0.454048 -0.581480 -0.361414 -0.299089 -0.758988 0.206048 -0.460547 -0.691515 -0.195599 -0.678931 -0.502859 0.212549 0.246496 0.211247 0.214914 0.231795 0.236163 0.238846 0.254647 0.221676 0.212293 0.208596 0.224633 0.219155 0.211242 0.226244 0.220787 0.236433 0.240917 0.249753</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-6.84376035e-01 -7.78120927e-01 -2.06712553e+00</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-1.7395 -1.9778 -5.2541</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">5.8773</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-87.1226 -91.0682 -98.4342</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-2.9521 -10.6580 -5.9862</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">5.0857 1.1401 -6.2258 -2.9521 -10.6580 -5.9862</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">15.0911 10.0817 -37.5765 8.7340 -1.0246 -32.8884 2.6489 -20.8327 -25.6718 3.8752</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2283.1879 -1559.1904 -1018.1106 18.4465 -61.0256 -0.8574 12.9555 -41.0381 -3.0752 -646.5898 -531.0157 -463.6138 34.2770 -25.0799 -40.8369</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">-672.9418545</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">3.151E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.246E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">3.7811122,0.8476347,-4.6287469,-2.1948169,-7.9239638,-4.4506258</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C12H19N1O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.684376 -0.7781209 -2.0671255</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="1.83266281"
                        y3="-0.26021785"
                        z3="-1.62882391">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000032578 0.000024334 0.000013924</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000013363 0.000013431 -0.000019345</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000009231 0.000004363 0.000009235</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000013982 0.000068018 -0.000007381</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000003922 -0.000000548 0.000010250</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000011228 -0.000027468 -0.000009881</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000009920 0.000008288 0.000017763</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000005501 0.000008407 0.000001848</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000002095 -0.000030018 0.000018915</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000007927 -0.000038963 0.000006946</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000013160 -0.000004856 -0.000005913</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000001459 -0.000001348 0.000001918</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000015508 -0.000017945 -0.000021587</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000019126 -0.000006418 -0.000002436</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000014315 -0.000020693 -0.000001297</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000005723 0.000006814 -0.000002708</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000001708 -0.000000282 0.000008399</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000003498 -0.000006344 -0.000004370</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000013187 0.000003635 -0.000002985</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000003981 -0.000007701 0.000000642</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000003611 0.000004457 -0.000003391</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000004324 0.000003727 -0.000001986</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000004796 0.000001982 0.000003827</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000004854 0.000000564 -0.000003548</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000003595 0.000005989 0.000003823</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000003960 0.000001969 -0.000004689</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000004194 -0.000001547 -0.000001981</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000001234 0.000002694 0.000003028</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000003365 -0.000001805 0.000008348</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000000275 0.000002184 -0.000002707</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000001438 -0.000001853 0.000000331</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000002351 -0.000005018 -0.000001689</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">0.000011967 0.000006447 0.000000214</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">-0.000003435 0.000005502 -0.000011518</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="2.53019175"
                        y3="-0.54873824"
                        z3="0.57025681"/>
                  <atom elementType="N"
                        id="a3"
                        x3="1.03517675"
                        y3="2.0684178"
                        z3="2.4835095"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.64879671"
                        y3="1.02103022"
                        z3="0.04895683"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.70274015"
                        y3="0.2343748"
                        z3="0.08533749"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.77416638"
                        y3="-0.91602806"
                        z3="1.08698899"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.60677755"
                        y3="-2.32262903"
                        z3="0.44342022"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.73071249"
                        y3="0.58164778"
                        z3="-0.73741602"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.69311846"
                        y3="2.20200403"
                        z3="-0.96354243"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.78280877"
                        y3="0.00262033"
                        z3="-0.26412523"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.10251886"
                        y3="-0.06027287"
                        z3="-0.78609008"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.71023629"
                        y3="-3.45210321"
                        z3="1.48986358"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.8901328"
                        y3="1.57466732"
                        z3="1.40798934"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-4.23810316"
                        y3="0.99165074"
                        z3="-0.69770277"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.83264613"
                        y3="-1.27522432"
                        z3="-2.04595197"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-1.74748132"
                        y3="-0.88997397"
                        z3="1.61495271"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.00104451"
                        y3="-0.79385145"
                        z3="1.86718798"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-1.37543808"
                        y3="-2.45974244"
                        z3="-0.34163967"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.37500107"
                        y3="-2.38330144"
                        z3="-0.06471842"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.59787889"
                        y3="1.41274031"
                        z3="-1.44322934"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.08903815"
                        y3="2.94055107"
                        z3="-0.72174708"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.67217581"
                        y3="2.70720852"
                        z3="-0.91052025"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.55006239"
                        y3="1.82825741"
                        z3="-1.98868446"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.22120323"
                        y3="-0.80561208"
                        z3="0.02089539"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.20737163"
                        y3="-0.61607722"
                        z3="-1.74180193"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.69054154"
                        y3="-3.43145065"
                        z3="2.00280398"/>
                  <atom elementType="H"
                        id="a27"
                        x3="0.07505168"
                        y3="-3.3484232"
                        z3="2.26142942"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-0.59526213"
                        y3="-4.44640583"
                        z3="1.02081735"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-4.1590353"
                        y3="1.73240846"
                        z3="-1.51534602"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-4.19396438"
                        y3="1.53990761"
                        z3="0.26032182"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-5.22928439"
                        y3="0.50871103"
                        z3="-0.77305806"/>
                  <atom elementType="H"
                        id="a32"
                        x3="2.73872356"
                        y3="-1.32537349"
                        z3="-3.13928067"/>
                  <atom elementType="H"
                        id="a33"
                        x3="2.60072997"
                        y3="-2.24791505"
                        z3="-1.57992186"/>
                  <atom elementType="H"
                        id="a34"
                        x3="3.84463073"
                        y3="-0.95945703"
                        z3="-1.74303023"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a15 a33" order="S"/>
                  <bond atomRefs2="a15 a34" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">190.13389999999993</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C12H19NO2/c1-5-7-10(8-6-2)12(3,9-13)11(14)15-4/h7H,5-6,8H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,12,9,15,11,7,8,6,13,5,10,4,3,2,1/CRV:7.3,9.2,10.3,11.3,13.1,14.1/rA:34OO1N1CC3CCC3CC3CCC2CCHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s5;s4;s1s2s4;s8;s7;s3s4;s11;s1;s6;s6;s7;s7;s8;s9;s9;s9;s11;s11;s12;s12;s12;s14;s14;s14;s15;s15;s15;/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-KIMIK2069</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000278363</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">25-Mar-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">96</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C12H19NO2)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="1.83266"
                        y3="-0.26022"
                        z3="-1.62882"/>
                  <atom elementType="O"
                        id="a2"
                        x3="2.53019"
                        y3="-0.54874"
                        z3="0.57026"/>
                  <atom elementType="N"
                        id="a3"
                        x3="1.03518"
                        y3="2.06842"
                        z3="2.48351"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.6488"
                        y3="1.02103"
                        z3="0.04896"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.70274"
                        y3="0.23438"
                        z3="0.08534"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.77417"
                        y3="-0.91603"
                        z3="1.08699"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.60678"
                        y3="-2.32263"
                        z3="0.44342"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.73071"
                        y3="0.58165"
                        z3="-0.73742"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.69312"
                        y3="2.2020"
                        z3="-0.96354"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.78281"
                        y3="0.00262"
                        z3="-0.26413"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.10252"
                        y3="-0.06027"
                        z3="-0.78609"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.71024"
                        y3="-3.4521"
                        z3="1.48986"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.89013"
                        y3="1.57467"
                        z3="1.40799"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-4.2381"
                        y3="0.99165"
                        z3="-0.6977"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.83265"
                        y3="-1.27522"
                        z3="-2.04595"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-1.74748"
                        y3="-0.88997"
                        z3="1.61495"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.00105"
                        y3="-0.79385"
                        z3="1.86719"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-1.37544"
                        y3="-2.45974"
                        z3="-0.34164"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.3750"
                        y3="-2.3833"
                        z3="-0.06472"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.59788"
                        y3="1.41274"
                        z3="-1.44323"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.08904"
                        y3="2.94055"
                        z3="-0.72175"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.67218"
                        y3="2.70721"
                        z3="-0.91052"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.55006"
                        y3="1.82826"
                        z3="-1.98868"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.2212"
                        y3="-0.80561"
                        z3="0.0209"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.20737"
                        y3="-0.61608"
                        z3="-1.7418"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.69054"
                        y3="-3.43145"
                        z3="2.0028"/>
                  <atom elementType="H"
                        id="a27"
                        x3="0.07505"
                        y3="-3.34842"
                        z3="2.26143"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-0.59526"
                        y3="-4.44641"
                        z3="1.02082"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-4.15904"
                        y3="1.73241"
                        z3="-1.51535"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-4.19396"
                        y3="1.53991"
                        z3="0.26032"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-5.22928"
                        y3="0.50871"
                        z3="-0.77306"/>
                  <atom elementType="H"
                        id="a32"
                        x3="2.73872"
                        y3="-1.32537"
                        z3="-3.13928"/>
                  <atom elementType="H"
                        id="a33"
                        x3="2.60073"
                        y3="-2.24791"
                        z3="-1.57992"/>
                  <atom elementType="H"
                        id="a34"
                        x3="3.84463"
                        y3="-0.95946"
                        z3="-1.74303"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a15 a33" order="S"/>
                  <bond atomRefs2="a15 a34" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
               </bondArray>
               <formula concise="C12H19NO2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">190.13389999999993</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/C12H19NO2/c1-5-7-10(8-6-2)12(3,9-13)11(14)15-4/h7H,5-6,8H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,12,9,15,11,7,8,6,13,5,10,4,3,2,1/CRV:7.3,9.2,10.3,11.3,13.1,14.1/rA:34OO1N1CC3CCC3CC3CCC2CCHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s5;s4;s1s2s4;s8;s7;s3s4;s11;s1;s6;s6;s7;s7;s8;s9;s9;s9;s11;s11;s12;s12;s12;s14;s14;s14;s15;s15;s15;/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-28318.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=000278363-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000278363</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">16 16 14 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="34">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 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="34">0 0 2 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="34">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000221 0.000062 0.094310 0.029581</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.363225e-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">1023.0238932274</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">188</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">436</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">188</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">57</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="1.832663"
                                 y3="-0.260218"
                                 z3="-1.628824">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.530192"
                                 y3="-0.548738"
                                 z3="0.570257">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="1.035177"
                                 y3="2.068418"
                                 z3="2.483509">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.648797"
                                 y3="1.02103"
                                 z3="0.048957">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.70274"
                                 y3="0.234375"
                                 z3="0.085337">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.774166"
                                 y3="-0.916028"
                                 z3="1.086989">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.606778"
                                 y3="-2.322629"
                                 z3="0.44342">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.730712"
                                 y3="0.581648"
                                 z3="-0.737416">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.693118"
                                 y3="2.202004"
                                 z3="-0.963542">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.782809"
                                 y3="0.00262"
                                 z3="-0.264125">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.102519"
                                 y3="-0.060273"
                                 z3="-0.78609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.710236"
                                 y3="-3.452103"
                                 z3="1.489864">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.890133"
                                 y3="1.574667"
                                 z3="1.407989">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.238103"
                                 y3="0.991651"
                                 z3="-0.697703">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.832646"
                                 y3="-1.275224"
                                 z3="-2.045952">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-1.747481"
                                 y3="-0.889974"
                                 z3="1.614953">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.001045"
                                 y3="-0.793851"
                                 z3="1.867188">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.375438"
                                 y3="-2.459742"
                                 z3="-0.34164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.375001"
                                 y3="-2.383301"
                                 z3="-0.064718">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.597879"
                                 y3="1.41274"
                                 z3="-1.443229">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.089038"
                                 y3="2.940551"
                                 z3="-0.721747">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.672176"
                                 y3="2.707209"
                                 z3="-0.91052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.550062"
                                 y3="1.828257"
                                 z3="-1.988684">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.221203"
                                 y3="-0.805612"
                                 z3="0.020895">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.207372"
                                 y3="-0.616077"
                                 z3="-1.741802">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.690542"
                                 y3="-3.431451"
                                 z3="2.002804">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.075052"
                                 y3="-3.348423"
                                 z3="2.261429">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.595262"
                                 y3="-4.446406"
                                 z3="1.020817">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.159035"
                                 y3="1.732408"
                                 z3="-1.515346">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.193964"
                                 y3="1.539908"
                                 z3="0.260322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-5.229284"
                                 y3="0.508711"
                                 z3="-0.773058">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="2.738724"
                                 y3="-1.325373"
                                 z3="-3.139281">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="2.60073"
                                 y3="-2.247915"
                                 z3="-1.579922">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.844631"
                                 y3="-0.959457"
                                 z3="-1.74303">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                        </bondArray>
                        <formula concise="C12H19NO2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">190.13389999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H19NO2/c1-5-7-10(8-6-2)12(3,9-13)11(14)15-4/h7H,5-6,8H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,12,9,15,11,7,8,6,13,5,10,4,3,2,1/CRV:7.3,9.2,10.3,11.3,13.1,14.1/rA:34OO1N1CC3CCC3CC3CCC2CCHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s5;s4;s1s2s4;s8;s7;s3s4;s11;s1;s6;s6;s7;s7;s8;s9;s9;s9;s11;s11;s12;s12;s12;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="595">0.000000 2.325026 0.000000 4.792683 3.570029 0.000000 2.420348 2.505109 2.678312 0.000000 3.100200 3.361586 3.483575 1.564226 0.000000 3.821163 3.364624 3.759110 2.618115 1.527035 0.000000 3.807704 3.606017 5.112658 3.593345 2.583738 1.555868 0.000000 3.768420 4.598161 4.498331 2.544308 1.361708 2.546854 3.330529 0.000000 2.793510 3.646089 3.466556 1.556219 2.630614 4.009953 4.913408 2.924318 0.000000 1.390673 1.248507 3.517949 1.556009 2.520672 3.034394 3.408450 3.592229 2.552234 0.000000 5.010609 5.814268 5.687014 3.992354 2.570047 3.108371 3.585899 1.515350 4.422245 4.913536 0.000000 5.136213 4.446974 5.874517 4.892045 3.944981 2.568671 1.543198 4.719459 6.321197 4.607262 4.733656 0.000000 3.671158 2.810772 1.192297 1.487187 2.466381 3.012722 4.284863 3.529544 2.461001 2.462553 4.840277 5.276012 0.000000 6.268043 7.056227 6.251961 4.943699 3.699380 4.338574 5.047092 2.541002 5.084542 6.116989 1.550454 6.080974 5.574285 0.000000 1.484654 2.731997 5.909895 3.798766 4.395479 4.790974 4.373062 5.097497 4.223779 2.431039 6.187854 5.458279 4.881080 7.546654 0.000000 4.871972 4.416596 4.153271 3.441864 2.166880 1.107595 2.173981 2.774814 4.708024 4.097634 2.879156 2.766953 3.615840 3.884854 5.876071 0.000000 3.982674 2.852840 3.105135 2.649404 2.174294 1.106612 2.175713 3.416861 4.179371 2.889904 4.148509 2.777516 2.571229 5.266598 4.854106 1.769239 0.000000 4.097153 4.442684 5.856344 4.045475 2.809466 2.187593 1.107230 3.087541 5.137856 4.005466 2.989615 2.186706 4.946764 4.498194 4.692093 2.535911 3.090116 0.000000 3.013086 2.900631 5.171759 3.417215 2.834832 2.190868 1.107147 3.698307 4.683386 2.777464 4.243817 2.176420 4.254379 5.750800 3.345615 3.091318 2.529517 1.773856 0.000000 3.821237 4.994246 4.773067 2.725364 2.127518 3.536052 4.300547 1.098422 2.470163 3.848087 2.205797 5.749578 3.787594 2.775591 5.217085 3.831103 4.287711 4.032257 4.494716 0.000000 3.841959 4.550250 3.506871 2.196121 2.889879 4.314409 5.415416 2.873980 1.102581 3.513498 4.253252 6.792874 2.712967 4.584052 5.297406 4.783672 4.544938 5.564393 5.384275 2.265247 0.000000 3.057342 3.678326 3.511873 2.193422 3.570275 4.806504 5.685601 4.015921 1.102995 2.782960 5.520159 7.026724 2.696243 6.157908 4.300659 5.568823 4.771348 6.025692 5.320840 3.557062 1.786605 0.000000 2.477154 4.014872 4.504833 2.193934 2.900265 4.329485 4.948057 2.884725 1.100485 2.797627 4.284172 6.447546 3.423061 5.029221 3.852929 5.064947 4.695170 4.980687 4.633521 2.254734 1.802991 1.787214 0.000000 5.344211 5.783280 5.695725 4.279522 2.725506 2.671467 3.052063 2.172807 5.033565 5.076870 1.104917 3.932778 4.949024 2.186464 6.414162 2.172555 3.713734 2.504880 3.927991 3.114470 4.939202 6.095294 5.019772 0.000000 5.053845 6.186258 6.561935 4.555982 3.214792 3.743330 3.801395 2.150317 4.874535 5.241013 1.110539 4.972162 5.613385 2.176543 6.083486 3.670709 4.832220 2.952209 4.332331 2.606859 4.838814 5.961984 4.489324 1.772912 0.000000 5.971467 5.308184 6.157043 5.395796 4.253318 2.829455 2.199025 4.859566 6.798298 5.384791 4.597439 1.106587 5.663471 5.774655 6.442125 2.571532 3.136366 2.557328 3.104792 5.945580 7.112693 7.581456 6.972576 3.628487 4.924345 0.000000 5.268802 4.089745 5.505754 4.931160 4.263423 2.831435 2.195974 5.263014 6.449006 4.530380 5.495112 1.105775 5.062562 6.796765 5.518696 3.127863 2.585873 3.109605 2.536216 6.260340 6.962576 7.020167 6.714694 4.727703 5.853707 1.786366 0.000000 5.517208 5.016302 6.873189 5.690787 4.774556 3.535527 2.200897 5.446279 7.056838 5.205779 5.365577 1.105379 6.213664 6.767279 5.586772 3.785342 3.796457 2.532153 2.525114 6.434777 7.606571 7.748906 7.052677 4.598999 5.396907 1.787196 1.787178 0.000000 6.315369 7.368794 6.563809 5.105717 4.092953 5.024311 5.735732 2.797530 4.905955 6.313733 2.204937 6.914091 5.836512 1.106125 7.629613 4.742494 5.927039 5.167216 6.292922 2.582036 4.319061 5.942985 4.733797 3.111448 2.544077 6.718354 7.616191 7.570360 0.000000 6.567310 7.047892 5.706645 4.875063 3.731445 4.290690 5.274526 2.825129 5.081317 6.193554 2.201547 6.210339 5.212139 1.104693 7.913098 3.704677 5.062267 4.929873 6.030975 3.107719 4.447098 6.094675 5.258037 2.550501 3.103246 5.832476 6.791517 7.026020 1.786413 0.000000 7.155046 7.945575 7.230587 5.957350 4.615377 5.033660 5.555526 3.499514 6.162659 7.048730 2.201600 6.421110 6.583350 1.105147 8.354484 4.447681 6.001992 4.883642 6.346140 3.801776 5.686704 7.244476 6.051429 2.527884 2.508334 5.979380 7.226450 7.017502 1.787137 1.789729 0.000000 2.058393 3.795698 6.784958 4.476412 4.967358 5.510836 5.002264 5.420474 4.621767 3.308151 6.423247 6.152015 5.701332 7.746355 1.098501 6.551210 5.730806 5.102932 4.019868 5.401850 5.660284 4.729336 4.007430 6.765914 6.149155 7.105983 6.352602 6.177599 7.717919 8.235854 8.511876 0.000000 2.131492 2.741432 6.131326 4.141170 4.455083 4.502917 3.793099 5.241911 4.880644 2.732256 6.159789 4.672917 5.144501 7.618578 1.103221 5.564007 4.555791 4.169907 2.695931 5.572019 5.906902 5.085623 4.581212 6.207879 6.035159 5.714166 4.727171 4.670286 7.844843 7.993871 8.340212 1.817065 0.000000 2.133071 2.692162 5.909712 4.164961 5.044477 5.417027 5.143330 5.871177 4.531498 2.713644 7.070160 6.116511 5.007970 8.380341 1.102535 6.523235 5.275818 5.609266 4.108819 5.944587 5.632658 4.342473 4.322717 7.284306 7.060358 7.126020 5.996047 6.285723 8.447286 8.653280 9.242959 1.818362 1.798338 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C12H19NO2</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-1.926608"
                                 y3="-0.235829"
                                 z3="-1.507248">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.558674"
                                 y3="0.384298"
                                 z3="0.642562">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-0.812801"
                                 y3="-1.764414"
                                 z3="2.896464">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.593248"
                                 y3="-1.131475"
                                 z3="0.303292">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.700376"
                                 y3="-0.267616"
                                 z3="0.138713">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.72913"
                                 y3="1.040758"
                                 z3="0.925584">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.439496"
                                 y3="2.301756"
                                 z3="0.061453">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.71816"
                                 y3="-0.687036"
                                 z3="-0.662816">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.593257"
                                 y3="-2.470084"
                                 z3="-0.490399">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.806759"
                                 y3="-0.255245"
                                 z3="-0.121884">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.038884"
                                 y3="0.021119"
                                 z3="-0.887518">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.503343"
                                 y3="3.599296"
                                 z3="0.894383">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.743546"
                                 y3="-1.455884"
                                 z3="1.746862">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.247781"
                                 y3="-0.926787"
                                 z3="-0.677876">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.010224"
                                 y3="0.627435"
                                 z3="-2.040868">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="1.721211"
                                 y3="1.167101"
                                 z3="1.401586">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.005482"
                                 y3="1.007132"
                                 z3="1.752509">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.166348"
                                 y3="2.348815"
                                 z3="-0.772471">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.562692"
                                 y3="2.21234"
                                 z3="-0.4005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.617088"
                                 y3="-1.63424"
                                 z3="-1.209734">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.247238"
                                 y3="-3.105483"
                                 z3="-0.16556">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.531872"
                                 y3="-3.018599"
                                 z3="-0.304038">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.515681"
                                 y3="-2.270933"
                                 z3="-1.569931">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.135687"
                                 y3="0.900631"
                                 z3="-0.225757">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.068281"
                                 y3="0.408843"
                                 z3="-1.92776">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.501446"
                                 y3="3.72879"
                                 z3="1.354336">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.242935"
                                 y3="3.581732"
                                 z3="1.710165">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.301409"
                                 y3="4.488444"
                                 z3="0.269482">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.189744"
                                 y3="-1.801166"
                                 z3="-1.352862">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.278466"
                                 y3="-1.302905"
                                 z3="0.360363">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="5.199191"
                                 y3="-0.403261"
                                 z3="-0.883034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-2.961584"
                                 y3="0.493648"
                                 z3="-3.130106">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.829381"
                                 y3="1.678571"
                                 z3="-1.7589">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.985428"
                                 y3="0.306265"
                                 z3="-1.639109">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                        </bondArray>
                        <formula concise="C12H19NO2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">190.13389999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H19NO2/c1-5-7-10(8-6-2)12(3,9-13)11(14)15-4/h7H,5-6,8H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,12,9,15,11,7,8,6,13,5,10,4,3,2,1/CRV:7.3,9.2,10.3,11.3,13.1,14.1/rA:34OO1N1CC3CCC3CC3CCC2CCHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s5;s4;s1s2s4;s8;s7;s3s4;s11;s1;s6;s6;s7;s7;s8;s9;s9;s9;s11;s11;s12;s12;s12;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6022387 0.4315819 0.3725526</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= 8256 NPrTT= 41413 LenC2= 7710 LenP2D= 25425.</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= 188 RedAO= T EigKep= 1.21D-03 NBF= 188</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188</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= 185 185 185 185 185 MxSgAt= 34 MxSgA2= 34.</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">-672.568995953958</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-672.485316025127</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.083679928832</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-672.763293263859</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.277977238733</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-672.792453306440</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.029160042581</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-672.930296996776</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.137843690336</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-672.939924789176</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.009627792400</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-672.941536696772</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001611907596</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-672.941910093435</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000373396663</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-672.941934190909</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000024097474</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-672.941937888796</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003697887</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-672.941835041375</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000102847421</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-672.941835334061</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000292686</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-672.941835257188</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000076873</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-672.941835351630</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000094441</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-672.941835366690</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000015061</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-672.941835367135</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000445</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-672.941835367185</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000049</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-672.941835367194</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000009</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">-672.941835367</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">6.694624482586e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.613004677594e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.247576500741e+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=161327023.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      127222 IEndB=      127222 NGot=   402653184 MDV=   244701702</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   244701702 LenY=   244665917</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=  17766 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=    34.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     35 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=1111111111111111111111111111111111</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= 402652652 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=161209723.</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= 17766 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 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">102 vectors produced by pass 0 Test12= 7.47D-15 1.00D-09 XBig12= 1.81D+02 5.62D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 102 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">102 vectors produced by pass 1 Test12= 7.47D-15 1.00D-09 XBig12= 1.05D+02 1.89D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">102 vectors produced by pass 2 Test12= 7.47D-15 1.00D-09 XBig12= 3.94D-01 4.43D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">102 vectors produced by pass 3 Test12= 7.47D-15 1.00D-09 XBig12= 1.19D-04 7.63D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">49 vectors produced by pass 4 Test12= 7.47D-15 1.00D-09 XBig12= 4.94D-09 1.06D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">4 vectors produced by pass 5 Test12= 7.47D-15 1.00D-09 XBig12= 1.98D-13 6.09D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">1 vectors produced by pass 6 Test12= 7.47D-15 1.00D-09 XBig12= 1.50D-16 1.06D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.24D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 462 with 105 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 140.13 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">150.558 -6.124 132.273 -9.156 0.172 137.550</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">233.314 -17.749 197.236 -37.534 6.470 269.991</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">PT1973.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-03-25T14:17:04.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="57">-18.82429 -18.77682 -14.01212 -10.04598 -9.97971 -9.96369 -9.94582 -9.92730 -9.90963 -9.90870 -9.90705 -9.89994 -9.89780 -9.89186 -9.88354 -1.02679 -0.94825 -0.83653 -0.78136 -0.73023 -0.70873 -0.67498 -0.66237 -0.62685 -0.60597 -0.56394 -0.54235 -0.53036 -0.48734 -0.47892 -0.45950 -0.43564 -0.42525 -0.41434 -0.40074 -0.39870 -0.39515 -0.38199 -0.37192 -0.36137 -0.35588 -0.35417 -0.35045 -0.33678 -0.32687 -0.32044 -0.31761 -0.30977 -0.30100 -0.29726 -0.29693 -0.29032 -0.28353 -0.27974 -0.27297 -0.24439 -0.21856</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="131">-0.06669 -0.03462 -0.01386 0.00542 0.02757 0.06350 0.07749 0.08215 0.09132 0.09278 0.09930 0.11968 0.12541 0.12945 0.13119 0.13959 0.14717 0.14884 0.15267 0.16351 0.16544 0.16690 0.17303 0.17539 0.17896 0.18225 0.18426 0.18734 0.19169 0.20657 0.21120 0.22186 0.22478 0.23942 0.24665 0.25274 0.25671 0.26368 0.27588 0.27634 0.28007 0.28522 0.28953 0.29279 0.30988 0.31833 0.32933 0.33818 0.34582 0.35257 0.36816 0.38123 0.39276 0.39769 0.41138 0.41609 0.42949 0.43389 0.45856 0.45944 0.46646 0.47186 0.49938 0.51043 0.52584 0.52871 0.55477 0.57321 0.58925 0.61063 0.63215 0.65575 0.66261 0.67131 0.67815 0.71281 0.72544 0.75684 0.79678 0.81695 0.82324 0.83292 0.85778 0.87594 0.88938 0.93024 0.94746 0.95089 0.99778 1.00395 1.02896 1.03951 1.04780 1.05201 1.06466 1.07158 1.07512 1.07867 1.09009 1.09988 1.11237 1.12251 1.14785 1.15669 1.17645 1.18775 1.23816 1.25834 1.30677 1.32960 1.35676 1.38665 1.43176 1.47930 1.72421 1.76083 22.37170 22.48498 22.49643 22.55290 22.56148 22.58384 22.59979 22.64893 22.65546 22.65937 22.69457 22.75272 31.49693 41.51068 41.55867</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="34">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="34">O O N 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</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="34">-0.263316 -0.210642 -0.000450 0.026465 0.453717 -0.581433 -0.361366 -0.298958 -0.759016 0.206043 -0.460387 -0.691566 -0.195499 -0.678926 -0.502916 0.212566 0.246549 0.211236 0.214929 0.231729 0.236171 0.238842 0.254643 0.221619 0.212222 0.208599 0.224641 0.219153 0.211220 0.226223 0.220775 0.236439 0.240924 0.249769</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="15">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="15">O O N C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="15">-0.263316 -0.210642 -0.000450 0.026465 0.453717 -0.122318 0.064799 -0.067229 -0.029359 0.206043 -0.026546 -0.039173 -0.195499 -0.020708 0.224215</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">5.49383087e-01 4.50122530e-01 -2.20059957e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.50558209e+02 -6.12390425e+00 1.32273447e+02 -9.15592974e+00 1.71672120e-01 1.37550172e+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">-17.3319 -3.4510 -0.0006 -0.0003 0.0005 4.8542 14.0551 38.6532 40.9481</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="96">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="96">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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>
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               <property>
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                        y3="1.539908"
                        z3="0.260322"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-5.229284"
                        y3="0.508711"
                        z3="-0.773058"/>
                  <atom elementType="H"
                        id="a32"
                        x3="2.738724"
                        y3="-1.325373"
                        z3="-3.139281"/>
                  <atom elementType="H"
                        id="a33"
                        x3="2.60073"
                        y3="-2.247915"
                        z3="-1.579922"/>
                  <atom elementType="H"
                        id="a34"
                        x3="3.844631"
                        y3="-0.959457"
                        z3="-1.74303"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a15 a33" order="S"/>
                  <bond atomRefs2="a15 a34" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">190.13389999999993</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C12H19NO2/c1-5-7-10(8-6-2)12(3,9-13)11(14)15-4/h7H,5-6,8H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,12,9,15,11,7,8,6,13,5,10,4,3,2,1/CRV:7.3,9.2,10.3,11.3,13.1,14.1/rA:34OO1N1CC3CCC3CC3CCC2CCHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s5;s4;s1s2s4;s8;s7;s3s4;s11;s1;s6;s6;s7;s7;s8;s9;s9;s9;s11;s11;s12;s12;s12;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
