<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:compchem="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        convention="convention:compchem"
        id="gaussian.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2033</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000290056</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">12-Apr-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="-2.49617"
                        y3="1.69523"
                        z3="1.16312"/>
                  <atom elementType="N"
                        id="a2"
                        x3="0.73658"
                        y3="1.76232"
                        z3="-0.22661"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-1.65906"
                        y3="1.49229"
                        z3="-0.00028"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-2.14475"
                        y3="0.19982"
                        z3="-0.6388"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.20828"
                        y3="1.29084"
                        z3="0.51186"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.82414"
                        y3="2.68908"
                        z3="-0.93273"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.09374"
                        y3="0.52567"
                        z3="1.79124"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.46896"
                        y3="-0.31341"
                        z3="-1.75623"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.26017"
                        y3="-0.47445"
                        z3="-0.12669"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.16715"
                        y3="1.64575"
                        z3="0.10058"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.65797"
                        y3="0.26529"
                        z3="0.46966"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.91188"
                        y3="-1.49423"
                        z3="-2.35622"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.69865"
                        y3="-1.65695"
                        z3="-0.73022"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.02665"
                        y3="-2.16777"
                        z3="-1.84449"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.48409"
                        y3="0.08979"
                        z3="1.58892"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.31597"
                        y3="-0.84196"
                        z3="-0.32161"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.96202"
                        y3="-1.18358"
                        z3="1.91305"/>
                  <atom elementType="C"
                        id="a18"
                        x3="2.79267"
                        y3="-2.1124"
                        z3="0.00888"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.61686"
                        y3="-2.28617"
                        z3="1.12608"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.22816"
                        y3="2.56472"
                        z3="-1.84946"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.47914"
                        y3="3.62102"
                        z3="-0.47205"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.87281"
                        y3="2.81287"
                        z3="-1.22808"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.66785"
                        y3="0.94464"
                        z3="2.46018"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.19271"
                        y3="-0.51981"
                        z3="1.59112"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.0479"
                        y3="0.49287"
                        z3="2.34316"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-0.59892"
                        y3="0.21002"
                        z3="-2.15486"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.7819"
                        y3="-0.06938"
                        z3="0.74403"/>
                  <atom elementType="H"
                        id="a28"
                        x3="2.42744"
                        y3="2.3891"
                        z3="0.89023"/>
                  <atom elementType="H"
                        id="a29"
                        x3="2.70995"
                        y3="1.98095"
                        z3="-0.8214"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-2.39604"
                        y3="2.60576"
                        z3="1.50266"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-1.38875"
                        y3="-1.89031"
                        z3="-3.22438"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-4.56595"
                        y3="-2.17877"
                        z3="-0.33011"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-3.36965"
                        y3="-3.08745"
                        z3="-2.31389"/>
                  <atom elementType="H"
                        id="a34"
                        x3="3.75818"
                        y3="0.94129"
                        z3="2.20799"/>
                  <atom elementType="H"
                        id="a35"
                        x3="1.67377"
                        y3="-0.70788"
                        z3="-1.19203"/>
                  <atom elementType="H"
                        id="a36"
                        x3="4.60476"
                        y3="-1.31538"
                        z3="2.78189"/>
                  <atom elementType="H"
                        id="a37"
                        x3="2.52223"
                        y3="-2.96956"
                        z3="-0.60598"/>
                  <atom elementType="H"
                        id="a38"
                        x3="3.98838"
                        y3="-3.27643"
                        z3="1.38069"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a30" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a32" order="S"/>
                  <bond atomRefs2="a14 a33" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a34" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a35" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a36" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a37" order="S"/>
                  <bond atomRefs2="a19 a38" order="S"/>
               </bondArray>
               <formula concise="C17H19NO"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">234.18799999999987</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/C17H19NO/c1-14(18-13-15-9-5-3-6-10-15)17(2,19)16-11-7-4-8-12-16/h3-12,19H,13H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,6,19,14,17,18,12,13,15,16,8,9,10,5,11,4,3,2,1/E:(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,18.2/rA:38ON2CC3C3CCC3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s2s3;s3;s5;s4;s4;s2;s10;s8;s9;s12s13;s11;s11;s15;s16;s17s18;s6;s6;s6;s7;s7;s7;s8;s9;s10;s10;s1;s12;s13;s14;s15;s16;s17;s18;s19;/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-12100.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=000290056.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">000290056</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="38">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="38">16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="38">15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="38">0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="38">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="39">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="39">1 1 2 2 3 3 3 4 4 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 12 12 13 13 14 15 15 16 16 17 17 18 18 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="39">3 30 5 10 4 5 6 8 9 7 20 21 22 23 24 25 12 26 13 27 11 28 29 15 16 14 31 14 32 33 17 34 18 35 19 36 19 37 38</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="39">1.4476 0.9769 1.2886 1.4721 1.5212 1.5517 1.5261 1.4031 1.4004 1.4951 1.1005 1.0953 1.0965 1.0968 1.1023 1.1028 1.3966 1.0908 1.3982 1.0929 1.5109 1.1153 1.1212 1.4021 1.4032 1.3994 1.0882 1.3979 1.0884 1.088 1.3982 1.0878 1.3966 1.09 1.3979 1.0887 1.3992 1.089 1.0879</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="39">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="65">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="65">3 5 1 1 1 4 4 5 3 3 8 2 2 3 3 3 3 20 20 21 5 5 5 23 23 24 4 4 12 4 4 13 2 2 2 11 11 28 10 10 15 8 8 14 9 9 14 12 12 13 11 11 17 11 11 18 15 15 19 16 16 19 17 17 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="65">1 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="65">30 10 4 5 6 5 6 6 8 9 9 3 7 7 20 21 22 21 22 22 23 24 25 24 25 25 12 26 26 13 27 27 11 28 29 28 29 29 15 16 16 14 31 31 14 32 32 13 33 33 17 34 34 18 35 35 19 36 36 19 37 37 18 38 38</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="65">110.5321 123.7948 105.7729 107.0751 108.5758 109.0719 112.042 113.8676 119.4244 120.6571 119.9176 116.6753 128.4242 114.8665 111.2093 112.0967 110.8899 106.0171 107.8386 108.5701 112.3073 110.4838 112.1603 107.0119 107.8732 106.7078 119.9107 119.9793 120.1101 119.9445 119.547 120.5085 116.2524 109.3523 105.3092 111.1124 108.4674 105.6628 120.0501 120.2669 119.6666 120.1647 119.8681 119.9672 120.1577 119.7826 120.0597 119.9048 120.0143 120.0809 120.0289 120.3142 119.6569 120.0776 119.7909 120.131 120.2267 119.8046 119.9686 120.1979 119.844 119.958 119.8017 120.1255 120.0728</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="65">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="89">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="89">30 30 30 10 10 5 5 5 1 1 5 5 6 6 1 1 4 4 6 6 1 1 1 4 4 4 5 5 5 3 3 9 9 3 3 8 8 2 2 2 3 3 3 4 4 26 26 4 4 27 27 2 2 28 28 29 29 10 10 16 16 10 10 15 15 8 8 31 31 9 9 32 32 11 11 34 34 11 11 35 35 15 15 36 36 16 16 37 37</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="89">1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="89">3 3 3 5 5 10 10 10 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 7 7 7 7 7 7 12 12 12 12 13 13 13 13 11 11 11 11 11 11 15 15 15 15 16 16 16 16 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="89">4 5 6 3 7 11 28 29 8 9 8 9 8 9 2 7 2 7 2 7 20 21 22 20 21 22 20 21 22 12 26 12 26 13 27 13 27 23 24 25 23 24 25 14 31 14 31 14 32 14 32 15 16 15 16 15 16 17 34 17 34 18 35 18 35 13 33 13 33 12 33 12 33 19 36 19 36 19 37 19 37 18 38 18 38 17 38 17 38</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="89">-166.1901 77.581 -45.7705 -179.2705 -1.5167 49.6934 -77.0976 169.7727 -176.1525 4.1947 -61.287 119.0602 65.7165 -113.9363 -145.2132 36.7262 100.7657 -77.2948 -25.192 156.7474 -178.2381 63.2732 -58.25 -61.7863 179.7251 58.2019 62.5902 -55.8984 -177.4216 -179.5476 0.4547 0.1078 -179.8899 179.6097 -0.3594 -0.0414 179.9895 42.3927 -77.0036 164.0809 -139.8195 100.7842 -18.1313 -0.0975 179.8458 179.9001 -0.1565 -0.0355 -179.9916 179.9333 -0.0228 -133.9082 47.5685 -7.9989 173.4779 107.7268 -70.7965 -178.5935 1.2902 -0.0613 179.8224 178.7874 -1.4821 0.2584 179.9889 0.0207 179.9948 -179.9225 0.0516 0.046 -179.9281 -179.9981 0.0278 -0.1405 179.8863 179.9751 0.0018 -0.2548 179.8004 -179.9843 0.0709 0.1452 -179.9039 -179.8817 0.0693 0.0527 -179.8983 179.9974 0.0464</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="89">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">203</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">228</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">38</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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= 11628 NPrTT= 59109 LenC2= 10621 LenP2D= 34430.</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= 228 RedAO= T EigKep= 8.58D-04 NBF= 228</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228</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 203</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="108">0.00079 0.00139 0.00333 0.00417 0.00443 0.00613 0.01053 0.01443 0.01520 0.01979 0.02044 0.02063 0.02089 0.02092 0.02103 0.02106 0.02109 0.02109 0.02110 0.02113 0.02114 0.02117 0.02120 0.02134 0.02146 0.02259 0.04715 0.05600 0.05612 0.05684 0.06163 0.06900 0.07176 0.07280 0.07470 0.09180 0.10667 0.14175 0.14812 0.15667 0.15915 0.15989 0.15999 0.16000 0.16000 0.16000 0.16001 0.16002 0.16004 0.16007 0.16017 0.16048 0.16061 0.16169 0.16218 0.17594 0.17650 0.21012 0.21983 0.22000 0.22012 0.22030 0.23265 0.23568 0.23754 0.25000 0.25115 0.25787 0.27199 0.28972 0.30278 0.31426 0.31736 0.32299 0.32546 0.32991 0.33542 0.33553 0.33778 0.34085 0.34139 0.34507 0.34549 0.34730 0.34838 0.34934 0.34972 0.35005 0.35028 0.35051 0.35074 0.35179 0.38670 0.41657 0.41663 0.41849 0.41989 0.45291 0.45553 0.45623 0.45723 0.45873 0.45918 0.46103 0.47962 0.50351 0.52097 0.75228</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-3.82736254D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00199458 0.00000187 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000111 0.00000012 0.00000012</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="193">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="193">2.81327 1.87252 2.46811 2.81906 2.90630 2.92942 2.91405 2.68109 2.67381 2.88129 2.08063 2.08843 2.08612 2.09074 2.09047 2.07864 2.66757 2.07309 2.67255 2.06578 2.88880 2.09868 2.09119 2.67665 2.68302 2.67413 2.07106 2.67114 2.07159 2.07115 2.67377 2.07379 2.66799 2.07092 2.67026 2.07106 2.67539 2.07135 2.07082 1.87734 2.09432 1.85949 1.87701 1.90782 1.90806 1.93275 1.97437 2.08166 2.11902 2.08232 2.05252 2.21061 2.01985 1.93770 1.93326 1.90248 1.86716 1.90489 1.91804 1.94496 1.92307 1.92644 1.87690 1.88958 1.90155 2.10163 2.09148 2.09003 2.09783 2.07303 2.11232 1.93309 1.98291 1.85355 1.90403 1.91006 1.87793 2.10867 2.09957 2.07493 2.09746 2.08973 2.09599 2.10135 2.08802 2.09381 2.08575 2.09802 2.09940 2.10640 2.08650 2.09026 2.10354 2.07840 2.10124 2.09568 2.09186 2.09564 2.09853 2.09160 2.09304 2.08725 2.09783 2.09810 -2.95732 1.28166 -0.86814 -3.09508 0.02369 1.61699 -0.53313 -2.59391 -2.98211 0.18061 -0.95864 2.20408 1.22813 -1.89233 -2.24412 0.91779 2.02679 -1.09448 -0.13569 3.02622 -3.09123 1.12012 -0.99232 -1.04779 -3.11962 1.05112 1.10110 -0.97074 -3.08318 -3.11333 0.03867 0.00758 -3.12360 3.11170 -0.03078 -0.00876 3.13195 0.95682 -1.12523 3.05703 -2.20722 1.99391 -0.10701 -0.00132 -3.13877 3.12987 -0.00758 0.00371 -3.13907 -3.13697 0.00343 -2.21125 0.93462 -0.01621 3.12966 2.03419 -1.10313 -3.12835 0.00718 0.00903 -3.13863 3.13132 -0.01470 -0.00608 3.13109 -0.00379 -3.14146 3.13364 -0.00403 0.00260 3.14027 -3.13779 -0.00012 -0.00631 3.13769 3.14136 0.00217 0.00041 -3.13833 -3.13670 0.00774 0.00050 -3.14116 3.13968 -0.00197 0.00242 -3.13910 3.14116 -0.00036</array>
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                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="193">0.00003 0.00001 -0.00003 -0.00005 -0.00002 0.00008 -0.00002 0.00001 0.00000 -0.00009 0.00002 -0.00001 0.00002 -0.00002 0.00003 0.00003 0.00001 0.00001 0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00002 -0.00003 0.00000 -0.00007 0.00002 0.00014 -0.00007 -0.00002 0.00002 -0.00002 0.00000 -0.00002 0.00003 0.00000 -0.00002 0.00005 0.00001 0.00003 -0.00010 0.00003 0.00014 -0.00009 0.00004 -0.00006 0.00006 -0.00010 0.00000 -0.00002 0.00003 0.00000 0.00001 -0.00001 0.00018 -0.00010 -0.00002 -0.00007 0.00004 -0.00003 -0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00007 -0.00019 -0.00014 0.00001 0.00015 -0.00127 -0.00124 -0.00114 -0.00015 0.00021 -0.00016 0.00020 -0.00014 0.00022 0.00066 0.00053 0.00063 0.00050 0.00063 0.00050 0.00030 0.00023 0.00016 0.00027 0.00020 0.00013 0.00038 0.00032 0.00025 0.00035 0.00017 -0.00001 -0.00019 -0.00032 -0.00046 0.00004 -0.00010 -0.00156 -0.00152 -0.00136 -0.00142 -0.00138 -0.00122 -0.00005 -0.00004 0.00013 0.00013 -0.00001 -0.00001 0.00013 0.00013 -0.00071 -0.00055 -0.00076 -0.00059 -0.00081 -0.00065 0.00021 0.00024 0.00005 0.00009 -0.00016 -0.00024 -0.00001 -0.00008 0.00007 0.00002 0.00007 0.00002 -0.00004 0.00001 -0.00004 0.00001 -0.00004 0.00000 -0.00008 -0.00004 -0.00005 -0.00002 0.00003 0.00005 -0.00001 0.00004 -0.00005 0.00000 0.00005 0.00001 0.00003 -0.00002</array>
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                        <array dataType="xsd:double" dictRef="cc:newval" size="193">2.81326 1.87252 2.46808 2.81896 2.90629 2.92943 2.91406 2.68106 2.67381 2.88131 2.08063 2.08843 2.08611 2.09073 2.09043 2.07865 2.66756 2.07308 2.67254 2.06578 2.88881 2.09869 2.09123 2.67664 2.68300 2.67411 2.07106 2.67113 2.07159 2.07114 2.67375 2.07379 2.66799 2.07091 2.67025 2.07105 2.67537 2.07134 2.07081 1.87734 2.09436 1.85950 1.87700 1.90779 1.90814 1.93271 1.97436 2.08166 2.11902 2.08232 2.05248 2.21064 2.01986 1.93766 1.93324 1.90251 1.86715 1.90493 1.91802 1.94498 1.92304 1.92645 1.87692 1.88961 1.90149 2.10163 2.09147 2.09004 2.09783 2.07303 2.11232 1.93346 1.98277 1.85348 1.90400 1.91001 1.87784 2.10862 2.09962 2.07493 2.09746 2.08972 2.09600 2.10134 2.08803 2.09381 2.08575 2.09803 2.09940 2.10641 2.08651 2.09025 2.10353 2.07841 2.10123 2.09568 2.09186 2.09564 2.09854 2.09159 2.09305 2.08724 2.09783 2.09811 -2.95704 1.28184 -0.86793 -3.09529 0.02341 1.61607 -0.53420 -2.59474 -2.98284 0.18012 -0.95933 2.20364 1.22746 -1.89276 -2.24391 0.91807 2.02695 -1.09426 -0.13552 3.02646 -3.09139 1.12000 -0.99243 -1.04798 -3.11978 1.05098 1.10097 -0.97083 -3.08326 -3.11314 0.03871 0.00753 -3.12380 3.11157 -0.03098 -0.00865 3.13199 0.95598 -1.12610 3.05625 -2.20814 1.99298 -0.10786 -0.00141 -3.13882 3.12993 -0.00748 0.00368 -3.13914 -3.13694 0.00342 -2.21320 0.93296 -0.01809 3.12807 2.03214 -1.10488 -3.12802 0.00748 0.00906 -3.13862 3.13106 -0.01497 -0.00605 3.13111 -0.00363 -3.14140 3.13377 -0.00400 0.00250 3.14027 -3.13786 -0.00009 -0.00637 3.13769 3.14133 0.00220 0.00034 -3.13837 -3.13676 0.00771 0.00052 -3.14109 3.13965 -0.00197 0.00246 -3.13911 3.14117 -0.00039</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">0.000082 0.000010 0.008246 0.001995</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">-8.512352e-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="39">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="39">1 1 2 2 3 3 3 4 4 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 12 12 13 13 14 15 15 16 16 17 17 18 18 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="39">3 30 5 10 4 5 6 8 9 7 20 21 22 23 24 25 12 26 13 27 11 28 29 15 16 14 31 14 32 33 17 34 18 35 19 36 19 37 38</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="39">1.4887 0.9909 1.3061 1.4918 1.5379 1.5502 1.5421 1.4188 1.4149 1.5247 1.101 1.1051 1.1039 1.1064 1.1062 1.1 1.4116 1.097 1.4143 1.0932 1.5287 1.1106 1.1066 1.4164 1.4198 1.4151 1.096 1.4135 1.0962 1.096 1.4149 1.0974 1.4118 1.0959 1.413 1.096 1.4158 1.0961 1.0958</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="39">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="65">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="65">3 5 1 1 1 4 4 5 3 3 8 2 2 3 3 3 3 20 20 21 5 5 5 23 23 24 4 4 12 4 4 13 2 2 2 11 11 28 10 10 15 8 8 14 9 9 14 12 12 13 11 11 17 11 11 18 15 15 19 16 16 19 17 17 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="65">1 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="65">30 10 4 5 6 5 6 6 8 9 9 3 7 7 20 21 22 21 22 22 23 24 25 24 25 25 12 26 26 13 27 27 11 28 29 28 29 29 15 16 16 14 31 31 14 32 32 13 33 33 17 34 34 18 35 35 19 36 36 19 37 37 18 38 38</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="65">107.5637 119.9958 106.5409 107.5445 109.31 109.3237 110.7386 113.1228 119.2703 121.4109 119.3079 117.6008 126.6586 115.7288 111.0221 110.7675 109.0044 106.9803 109.142 109.8957 111.4381 110.1841 110.3767 107.5382 108.2648 108.9507 120.4148 119.8327 119.7498 120.1969 118.7759 121.0272 110.7581 113.6124 106.2004 109.0927 109.4385 107.5977 120.8181 120.2966 118.8848 120.1753 119.7326 120.0916 120.3982 119.635 119.9667 119.5049 120.2079 120.2868 120.688 119.5478 119.7633 120.5238 119.0833 120.3924 120.0737 119.8546 120.0716 120.2372 119.8401 119.9225 119.5907 120.1969 120.2124</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="65">-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="88">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="88">30 30 30 10 10 5 5 5 1 1 5 5 6 6 1 1 4 4 6 6 1 1 1 4 4 4 5 5 5 3 3 9 9 3 3 8 8 2 2 2 3 3 3 4 4 26 26 4 4 27 27 2 2 28 28 29 29 10 10 16 16 10 10 15 15 8 8 31 31 9 9 32 32 11 11 34 34 11 11 35 35 15 15 36 36 16 16 37</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="88">1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="88">3 3 3 5 5 10 10 10 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 7 7 7 7 7 7 12 12 12 12 13 13 13 13 11 11 11 11 11 11 15 15 15 15 16 16 16 16 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="88">4 5 6 3 7 11 28 29 8 9 8 9 8 9 2 7 2 7 2 7 20 21 22 20 21 22 20 21 22 12 26 12 26 13 27 13 27 23 24 25 23 24 25 14 31 14 31 14 32 14 32 15 16 15 16 15 16 17 34 17 34 18 35 18 35 13 33 13 33 12 33 12 33 19 36 19 36 19 37 19 37 18 38 18 38 17 38 17</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="88">-169.442 73.4335 -49.741 -177.3351 1.3576 92.6467 -30.5462 -148.6199 -170.8624 10.3481 -54.9259 126.2846 70.3668 -108.4227 -128.5785 52.5856 116.1266 -62.7093 -7.7743 173.3898 -177.1143 64.178 -56.8558 -60.0337 -178.7413 60.2249 63.0881 -55.6195 -176.6533 -178.3809 2.2158 0.4343 -178.9689 178.2873 -1.7637 -0.5017 179.4473 54.8215 -64.4711 175.1548 -126.4645 114.2429 -6.1312 -0.0756 -179.8381 179.3281 -0.4344 0.2128 -179.8556 -179.735 0.1966 -126.6951 53.5495 -0.9285 179.3162 116.5506 -63.2047 -179.2413 0.4113 0.5174 -179.83 179.4115 -0.842 -0.3485 179.398 -0.2172 -179.9926 179.5445 -0.231 0.1491 179.9244 -179.7822 -0.0069 -0.3614 179.7762 179.9868 0.1244 0.0234 -179.8133 -179.7198 0.4435 0.0286 -179.9752 179.8907 -0.1131 0.1388 -179.8574 179.9754</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="88">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-2.496165"
                                 y3="1.695233"
                                 z3="1.163116">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="0.736583"
                                 y3="1.762319"
                                 z3="-0.226611">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-1.659059"
                                 y3="1.492291"
                                 z3="-0.00028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-2.144752"
                                 y3="0.199815"
                                 z3="-0.6388">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.208282"
                                 y3="1.290837"
                                 z3="0.511862">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.824144"
                                 y3="2.689075"
                                 z3="-0.932733">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.093742"
                                 y3="0.525666"
                                 z3="1.791241">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.468961"
                                 y3="-0.313406"
                                 z3="-1.756225">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.260171"
                                 y3="-0.474446"
                                 z3="-0.126686">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.167151"
                                 y3="1.645749"
                                 z3="0.100575">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.657974"
                                 y3="0.265293"
                                 z3="0.469658">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.911882"
                                 y3="-1.49423"
                                 z3="-2.356224">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.698652"
                                 y3="-1.65695"
                                 z3="-0.730222">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.026653"
                                 y3="-2.167773"
                                 z3="-1.84449">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.484088"
                                 y3="0.089792"
                                 z3="1.588917">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.315975"
                                 y3="-0.84196"
                                 z3="-0.321607">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.96202"
                                 y3="-1.183579"
                                 z3="1.913048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.792668"
                                 y3="-2.112404"
                                 z3="0.008875">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.616862"
                                 y3="-2.286174"
                                 z3="1.126082">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.228157"
                                 y3="2.564718"
                                 z3="-1.849457">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.479143"
                                 y3="3.621018"
                                 z3="-0.472048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.872808"
                                 y3="2.812871"
                                 z3="-1.228075">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.667852"
                                 y3="0.944643"
                                 z3="2.460176">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.19271"
                                 y3="-0.519811"
                                 z3="1.591121">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.047902"
                                 y3="0.492865"
                                 z3="2.343161">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.598924"
                                 y3="0.210018"
                                 z3="-2.154864">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.781899"
                                 y3="-0.069379"
                                 z3="0.744031">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.427439"
                                 y3="2.389101"
                                 z3="0.890226">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.709951"
                                 y3="1.980945"
                                 z3="-0.821402">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.39604"
                                 y3="2.60576"
                                 z3="1.502655">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.388747"
                                 y3="-1.89031"
                                 z3="-3.224378">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.565947"
                                 y3="-2.17877"
                                 z3="-0.330107">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-3.369654"
                                 y3="-3.087455"
                                 z3="-2.313887">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.75818"
                                 y3="0.941286"
                                 z3="2.207986">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="1.673771"
                                 y3="-0.707878"
                                 z3="-1.192028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="4.60476"
                                 y3="-1.315384"
                                 z3="2.781885">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="2.522225"
                                 y3="-2.969559"
                                 z3="-0.605978">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="3.988375"
                                 y3="-3.276426"
                                 z3="1.380685">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a30" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a35" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a36" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a37" order="S"/>
                           <bond atomRefs2="a19 a38" order="S"/>
                        </bondArray>
                        <formula concise="C17H19NO"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">234.18799999999987</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H19NO/c1-14(18-13-15-9-5-3-6-10-15)17(2,19)16-11-7-4-8-12-16/h3-12,19H,13H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,6,19,14,17,18,12,13,15,16,8,9,10,5,11,4,3,2,1/E:(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,18.2/rA:38ON2CC3C3CCC3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s2s3;s3;s5;s4;s4;s2;s10;s8;s9;s12s13;s11;s11;s15;s16;s17s18;s6;s6;s6;s7;s7;s7;s8;s9;s10;s10;s1;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5943411 0.2530431 0.2089622</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
                            dictRef="cc:occupation"
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                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-1.4222 4.6489 3.3414 -6.6695 -9.0054 32.0886 17.5006 0.8756 7.9079 -9.2678</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4586.6283 -1656.1626 -1164.3276 245.8471 -534.8055 107.9687 -35.2237 -583.6053 -64.8067 -910.3317 -910.5428 -446.4754 -41.0589 -171.1816 57.1489</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
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                                 z3="0.588898">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="N"
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                                 x3="0.770185"
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-1.635992"
                                 y3="1.548992"
                                 z3="-0.205829">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="-2.208893"
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                                 z3="-0.474892">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="C"
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                                 x3="-0.365016"
                                 y3="1.423685"
                                 z3="0.672794">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="-1.385681"
                                 y3="2.299865"
                                 z3="-1.529254">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 z3="2.061888">
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                           <atom elementType="C"
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                                 x3="-1.372658"
                                 y3="-0.845754"
                                 z3="-1.047096">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="-3.558571"
                                 y3="-0.165318"
                                 z3="-0.187441">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.035069"
                                 y3="1.654544"
                                 z3="0.928992">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.713046"
                                 y3="0.323501"
                                 z3="0.604101">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.882755"
                                 y3="-2.129946"
                                 z3="-1.335754">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-4.068263"
                                 y3="-1.451991"
                                 z3="-0.478652">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.234974"
                                 y3="-2.437925"
                                 z3="-1.054465">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.076681"
                                 y3="-0.576468"
                                 z3="1.635641">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.993264"
                                 y3="-0.027626"
                                 z3="-0.742746">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.718471"
                                 y3="-1.80057"
                                 z3="1.332968">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.630407"
                                 y3="-1.250141"
                                 z3="-1.047377">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.996915"
                                 y3="-2.14101"
                                 z3="-0.009887">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.668729"
                                 y3="1.75516"
                                 z3="-2.162915">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.953016"
                                 y3="3.298538"
                                 z3="-1.337395">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.342172"
                                 y3="2.402558"
                                 z3="-2.070767">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.169117"
                                 y3="1.493196"
                                 z3="2.84965">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.05889"
                                 y3="-0.142599"
                                 z3="2.14435">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.648926"
                                 y3="0.684021"
                                 z3="2.256174">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.32042"
                                 y3="-0.61798"
                                 z3="-1.257787">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.192658"
                                 y3="0.603524"
                                 z3="0.261799">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.894792"
                                 y3="1.73206"
                                 z3="2.02794">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.691747"
                                 y3="2.48841"
                                 z3="0.615894">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.388055"
                                 y3="3.232287"
                                 z3="0.624464">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.226157"
                                 y3="-2.889441"
                                 z3="-1.775267">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-5.116025"
                                 y3="-1.683524"
                                 z3="-0.254313">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-3.631546"
                                 y3="-3.434856"
                                 z3="-1.278255">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="2.862682"
                                 y3="-0.317291"
                                 z3="2.680306">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="2.70434"
                                 y3="0.661776"
                                 z3="-1.544125">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="3.997132"
                                 y3="-2.485156"
                                 z3="2.142172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="3.844157"
                                 y3="-1.508574"
                                 z3="-2.09092">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="4.49353"
                                 y3="-3.08873"
                                 z3="-0.246629">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a30" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a35" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a36" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a37" order="S"/>
                           <bond atomRefs2="a19 a38" order="S"/>
                        </bondArray>
                        <formula concise="C17H19NO"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">234.18799999999987</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H19NO/c1-14(18-13-15-9-5-3-6-10-15)17(2,19)16-11-7-4-8-12-16/h3-12,19H,13H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,6,19,14,17,18,12,13,15,16,8,9,10,5,11,4,3,2,1/E:(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,18.2/rA:38ON2CC3C3CCC3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s2s3;s3;s5;s4;s4;s2;s10;s8;s9;s12s13;s11;s11;s15;s16;s17s18;s6;s6;s6;s7;s7;s7;s8;s9;s10;s10;s1;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="741">0.000000 3.490657 0.000000 1.488718 2.446411 0.000000 2.425954 3.467469 1.537949 0.000000 2.451670 1.306065 1.550180 2.519160 0.000000 2.472341 2.778580 1.542050 2.534323 2.580400 0.000000 2.934696 2.531490 2.603830 3.093335 1.524713 3.963198 0.000000 3.755995 3.615044 2.551840 1.418771 3.020549 3.182384 3.621267 0.000000 2.718449 4.769037 2.575948 1.414922 3.669295 3.549513 3.866136 2.445448 0.000000 4.749409 1.491783 3.843911 4.717396 2.424736 4.261565 2.963136 4.665728 5.987248 0.000000 5.718892 2.485719 4.590419 5.041900 3.269494 5.025613 3.633672 4.559231 6.340242 1.528687 0.000000 4.874375 4.975260 3.856450 2.456299 4.355007 4.461810 4.692730 1.411619 2.826083 5.899219 5.559121 0.000000 4.129281 5.867708 3.872502 2.452565 4.827979 4.730374 4.884952 2.820804 1.414255 6.991616 7.093017 2.443500 0.000000 5.029117 5.959684 4.378634 2.841171 5.111958 5.108029 5.241186 2.450159 2.453811 6.961017 6.764263 1.415086 1.413506 0.000000 6.494117 3.633028 5.487976 5.737205 4.095481 6.180819 3.938175 5.202520 6.893420 2.561586 1.416421 5.986525 7.502467 7.109056 0.000000 6.250308 3.018259 4.919758 5.211985 3.922767 5.021052 4.620234 4.452329 6.576767 2.557839 1.419792 5.342936 7.208587 6.685630 2.442316 0.000000 7.609209 4.806128 6.500595 6.495868 5.244665 7.145505 5.089746 5.700524 7.611901 3.864564 2.460448 6.213236 8.002294 7.379462 1.414896 2.824508 0.000000 7.397200 4.355141 6.023148 6.031424 5.106049 6.164080 5.630125 5.019381 7.321047 3.858540 2.458715 5.590364 7.722287 6.967376 2.821175 1.411841 2.444743 0.000000 8.014326 5.101417 6.736775 6.630592 5.674464 7.141581 5.834710 5.620124 7.811546 4.374536 2.845894 6.027318 8.108118 7.312969 2.449976 2.451691 1.413043 1.415754 0.000000 3.437432 2.726960 2.192781 2.794041 2.871125 1.101022 4.325547 2.916388 3.992733 4.108593 4.598090 4.153564 4.967835 5.039467 5.821822 4.313398 6.641682 5.362726 6.448558 0.000000 2.768288 2.723126 2.192672 3.500185 2.810992 1.105149 4.216931 4.175587 4.484374 4.094859 5.104925 5.507527 5.745409 6.180161 6.331909 5.195199 7.413132 6.463927 7.473471 1.773222 0.000000 2.681454 3.871226 2.169161 2.765983 3.520578 1.103929 4.760742 3.541100 3.408890 5.358947 6.085444 4.614639 4.513509 5.025956 7.209440 6.011348 8.122998 7.075397 8.066923 1.796671 1.808416 0.000000 3.455168 2.872802 3.389806 4.126092 2.186758 4.615792 1.106370 4.701471 4.843861 2.928037 3.836345 5.794939 5.912281 6.332085 4.036401 5.021838 5.316254 6.095006 6.224164 5.044209 4.626564 5.455237 0.000000 3.880579 2.907531 3.297282 3.401029 2.170815 4.606666 1.106231 3.522179 4.205417 3.015209 3.205191 4.403084 4.966862 5.058502 3.206063 4.202879 4.204244 5.002468 5.008387 4.746148 4.976287 5.427561 1.784775 0.000000 2.520204 3.396560 2.609559 2.839072 2.168552 4.124283 1.099971 3.650771 3.215490 4.034247 4.678261 4.568920 4.230250 4.818965 4.930037 5.572243 5.986188 6.521180 6.707559 4.651502 4.498191 4.707056 1.787963 1.795555 0.000000 4.157742 3.009934 2.744652 2.182875 2.810254 3.118060 3.631418 1.097030 3.440373 3.936331 3.681703 2.175548 3.917774 3.442115 4.462505 3.405039 4.941981 4.006612 4.745130 2.563663 3.968076 3.724522 4.620714 3.445131 3.975935 0.000000 2.294691 5.107821 2.765706 2.164753 3.936042 3.736919 4.045982 3.430163 1.093161 6.350935 6.919851 3.919144 2.188352 3.449656 7.491537 7.283196 8.337448 8.145573 8.641492 4.429851 4.507305 3.478748 4.865940 4.603123 3.233355 4.335371 0.000000 4.808673 2.187691 4.182066 5.061205 2.652970 4.872118 2.630301 5.174669 6.184426 1.110573 2.163538 6.363913 7.209661 7.294141 2.622987 3.461190 4.035872 4.622062 4.855134 4.912783 4.678604 5.933029 2.234275 2.710124 3.702488 4.607153 6.438160 0.000000 5.356498 2.090731 4.504116 5.539565 3.237387 4.611141 3.939070 5.513762 6.837697 1.106611 2.165047 6.787062 7.900793 7.885740 3.252928 2.875284 4.468077 4.198133 4.850422 4.421791 4.213779 5.706650 3.763596 4.101755 4.978732 4.715241 7.146552 1.789155 0.000000 0.990895 3.496925 2.021995 3.279891 2.714049 2.551992 3.333385 4.522783 3.684158 4.705957 5.872196 5.731607 5.097296 5.973891 6.737391 6.438547 7.944890 7.688244 8.369143 3.592696 2.431587 2.820430 3.591598 4.373204 3.114875 4.758418 3.209130 4.750074 5.133985 0.000000 5.862857 5.455196 4.725546 3.446547 5.033649 5.197583 5.384473 2.174477 3.922014 6.212601 5.612638 1.095959 3.438755 2.181459 5.958066 5.201884 5.941053 5.177194 5.563919 4.693966 6.209462 5.416462 6.458691 4.926566 5.403784 2.499536 5.015035 6.750035 7.070283 6.677145 0.000000 4.738324 6.855401 4.749962 3.442683 5.752074 5.604313 5.683261 3.917034 2.176024 7.980041 8.127692 3.438436 1.096239 2.178926 8.480444 8.291027 8.976719 8.792999 9.127689 5.936812 6.582146 5.262112 6.648160 5.805398 4.891685 5.013997 2.519834 8.125666 8.895144 5.690278 4.347253 0.000000 6.090302 6.992838 5.474585 3.937175 6.171080 6.163923 6.220436 3.443757 3.447474 7.929973 7.610675 2.182744 2.182164 1.096003 7.852483 7.468875 7.969450 7.586979 7.840677 6.041289 7.246835 6.030420 7.301624 5.942815 5.778246 4.347271 4.358340 8.256414 8.868874 7.043963 2.516028 2.513822 0.000000 6.452012 3.908764 5.661347 5.990995 4.180806 6.528284 3.678252 5.666648 7.034170 2.764088 2.177989 6.475618 7.700945 7.458351 1.097404 3.437767 2.178947 3.918575 3.442321 6.342137 6.616320 7.553859 3.535300 2.975458 4.640810 5.072586 7.514979 2.358439 3.487546 6.663049 6.571658 8.610362 8.219758 0.000000 5.996028 2.816438 4.627815 5.054481 3.862147 4.405886 4.878032 4.375111 6.461326 2.747693 2.174714 5.373878 7.174357 6.717392 3.432608 1.095883 3.920366 2.181694 3.446773 3.599442 4.513480 5.364229 5.315380 4.678387 5.778727 3.296807 7.129750 3.815825 2.828857 6.102687 5.302205 8.265721 7.549605 4.339293 0.000000 8.333547 5.726447 7.315706 7.231440 6.038745 8.083964 5.650179 6.457067 8.239988 4.739053 3.450086 6.840703 8.543228 7.907217 2.178737 3.920454 1.095957 3.439909 2.179403 7.634417 8.370333 9.045738 5.803916 4.683898 6.475697 5.804079 8.952565 4.713576 5.363760 8.704206 6.541600 9.457028 8.414154 2.505236 5.016302 0.000000 7.990573 5.047445 6.552429 6.480198 5.826954 6.493912 6.501037 5.361349 7.760668 4.732651 3.449500 5.809811 8.075210 7.214709 3.917282 2.175960 3.438614 1.096111 2.180369 5.569855 6.832935 7.319019 7.037487 5.919222 7.340209 4.339467 8.636357 5.591667 4.962941 8.287916 5.264458 9.148147 7.762547 5.014684 2.511691 4.346974 0.000000 8.983683 6.163631 7.686427 7.446249 6.694228 8.077574 6.811935 6.331180 8.566573 5.470353 3.941723 6.539302 8.719922 7.797814 3.444105 3.444892 2.180642 2.183251 1.095831 7.333780 8.464739 8.955922 7.233344 5.926297 7.630690 5.504649 9.452042 5.930187 5.924092 9.384576 5.923788 9.711756 8.197617 4.348274 4.353273 2.513381 2.513958 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5664989 0.2428124 0.2000157</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= 223 223 223 223 223 MxSgAt= 38 MxSgA2= 38.</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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= 11628 NPrTT= 59109 LenC2= 10557 LenP2D= 34116.</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= 228 RedAO= T EigKep= 9.34D-04 NBF= 228</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228</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= 225 225 226 226 226 MxSgAt= 38 MxSgA2= 38.</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">-787.744087465915</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-787.860846218239</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.116758752324</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-788.065902483381</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.205056265142</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-788.073115005476</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.007212522096</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-788.084745799363</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.011630793887</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-788.086593127836</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001847328473</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-788.086622842457</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000029714622</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-788.086633692231</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010849773</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-788.086551056014</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000082636217</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-788.086551423142</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000367128</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-788.086551399429</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000023713</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-788.086551597813</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000198384</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-788.086551612503</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000014690</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-788.086551613209</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000706</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-788.086551613353</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000145</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-788.086551613357</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000004</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-788.086551613</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.847871918781e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.600625476080e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.644222145384e+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=346956365.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      177314 IEndB=      177314 NGot=   939524096 MDV=   598572112</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   598572112 LenY=   598519687</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=  26106 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">3.97441599e-01 1.60304677e-01 4.71281442e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="38">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="38">8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.019111464 -0.003960199 0.013964331</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003363616 0.011370966 -0.013879434</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004127988 0.003263233 0.001684662</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003079793 0.006182504 0.001560395</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010303179 -0.000062200 -0.002820074</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005266274 0.001102924 -0.014121403</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001251778 -0.010027941 0.014899478</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005864995 0.002890807 -0.003457740</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006669002 0.002509152 0.009751176</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006989076 0.009156077 -0.007685944</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000159415 0.010841635 0.001212659</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004574034 -0.003051280 -0.007674983</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006602019 -0.004234462 0.002583147</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003718475 -0.009505449 -0.004603738</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001527527 0.001549177 0.001690633</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003433159 0.000414143 -0.006087565</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006963557 -0.001196830 0.008714610</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002739824 -0.007749979 -0.006239490</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003470012 -0.009590379 0.002465482</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001294804 -0.000470979 -0.000156752</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003236972 0.004850850 0.005224825</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005682774 -0.001939911 0.000671511</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005264708 0.001615088 0.001663468</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002576475 -0.002083059 -0.000995363</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000196469 0.001941695 -0.003157501</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002979342 0.002305125 -0.000643917</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001267343 0.000928582 -0.000551742</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000636562 -0.003408953 -0.000661487</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002799966 -0.001036121 0.006683274</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002186146 0.010507262 0.002150650</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002505076 -0.001999960 -0.004370540</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004186302 -0.002588485 0.001781416</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001676151 -0.004775675 -0.002443361</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000799203 0.005330539 0.002994710</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002466938 0.000537309 -0.002973108</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002988514 -0.000890167 0.004080568</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001243176 -0.003795488 -0.002628661</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001839429 -0.004929554 0.001375812</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.019111464</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.005486668</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-788.097545671529</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-788.097632868485</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000087196956</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-788.097632759527</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000108958</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-788.097644517940</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000011758413</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-788.097644600902</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000082962</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-788.097644872853</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000271951</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-788.097645005828</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000132975</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-788.097645011333</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005504</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-788.097645011776</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000443</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-788.097645011860</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000084</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-788.097645011850</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000010</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">-788.097645012</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">11</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.839477187693e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.551462349324e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.620090080843e+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=346956365.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      177314 IEndB=      177314 NGot=   939524096 MDV=   598572112</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   598572112 LenY=   598519687</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=  26106 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="228">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228</array>
                     <array dataType="xsd:string" dictRef="x:label" size="228">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="228">-18.763946 -13.991205 -9.966601 -9.947351 -9.926056 -9.918164 -9.909427 -9.908059 -9.907458 -9.907351 -9.906939 -9.903726 -9.900343 -9.899805 -9.899391 -9.898178 -9.894063 -9.890652 -9.881497 -0.933026 -0.843456 -0.777068 -0.770778 -0.715762 -0.691722 -0.674771 -0.666563 -0.658722 -0.650156 -0.615213 -0.576374 -0.547499 -0.541781 -0.532646 -0.517457 -0.482048 -0.460409 -0.452774 -0.434655 -0.422174 -0.411988 -0.408012 -0.394111 -0.389800 -0.387205 -0.381326 -0.375924 -0.373037 -0.365941 -0.364332 -0.358079 -0.342937 -0.335648 -0.320182 -0.317272 -0.310095 -0.307534 -0.301218 -0.299642 -0.291903 -0.274857 -0.255845 -0.230699 -0.227251 -0.221236 -0.218524 -0.214989 -0.192642 -0.050768 -0.040800 -0.036687 -0.032663 -0.025553 0.050640 0.082861 0.087722 0.093956 0.096602 0.102382 0.106420 0.119913 0.123789 0.127587 0.134682 0.137275 0.141873 0.144049 0.146465 0.149696 0.152054 0.157687 0.163297 0.169843 0.172134 0.179398 0.184418 0.195513 0.204435 0.205427 0.211374 0.220368 0.226806 0.233573 0.239628 0.248753 0.261650 0.264642 0.269136 0.275851 0.280843 0.282383 0.289572 0.294814 0.303109 0.308889 0.317593 0.327621 0.339556 0.340627 0.342607 0.351070 0.354410 0.359845 0.362840 0.368833 0.375503 0.382584 0.390266 0.395739 0.399759 0.403912 0.407550 0.413615 0.419439 0.422033 0.430957 0.437397 0.447077 0.448547 0.451764 0.461048 0.469310 0.474755 0.486596 0.497986 0.502746 0.513731 0.525853 0.531048 0.547316 0.561962 0.571723 0.594998 0.601540 0.611351 0.616747 0.628658 0.631995 0.636326 0.651777 0.661818 0.668159 0.678453 0.708690 0.719741 0.737565 0.749932 0.775272 0.792936 0.816124 0.842204 0.872599 0.898381 0.910342 0.918680 0.921093 0.928880 0.942565 0.950888 0.968007 0.978477 1.000918 1.003888 1.027138 1.036170 1.051982 1.075508 1.088072 1.113243 1.116944 1.129021 1.133931 1.151341 1.160457 1.173449 1.181417 1.218697 1.234329 1.254711 1.288296 1.319353 1.332213 1.356589 1.397677 1.403644 1.483658 1.512473 1.573447 1.767145 22.303068 22.328464 22.515829 22.532623 22.553295 22.564661 22.567920 22.611121 22.630470 22.641797 22.664846 22.670355 22.676699 22.686180 22.698340 22.774110 22.792560 31.569145 41.544625</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="228">29.117858 22.045860 15.959366 15.955486 15.956604 15.955912 15.954359 15.955949 15.954772 15.956356 15.956356 15.954922 15.955697 15.955953 15.956146 15.954359 15.954590 15.955119 15.955383 2.475016 1.889326 1.505253 1.513114 1.582988 1.622219 1.601232 1.608267 1.502703 1.549579 1.572394 1.504815 1.432290 1.449589 1.511534 1.501155 1.428613 1.014189 1.237768 1.316253 1.328137 1.253215 1.343850 1.351539 1.292775 1.334430 1.378635 1.306329 1.215486 1.070956 1.210909 1.151836 1.116197 1.151672 1.066403 1.094823 1.414204 1.187023 1.531759 1.378382 1.404735 1.839701 1.567285 2.137695 1.140860 1.203409 1.168210 1.269804 1.834257 1.715873 1.382340 1.450075 1.400067 1.512861 1.421555 1.406673 1.282257 1.524523 1.309129 1.245724 1.537004 1.280830 1.547117 1.243509 1.182683 1.145526 1.135436 1.153389 1.184887 1.289942 1.230255 1.243197 1.184443 1.331246 1.248757 1.230237 1.397174 1.249372 1.404487 1.297415 1.283016 1.113894 1.092854 1.221851 1.202728 1.236604 1.379792 1.260754 1.283321 1.583843 1.386402 1.308667 1.386927 1.324538 1.424435 1.356262 1.869141 1.918293 2.015312 1.540773 1.827924 1.592879 1.838290 1.695297 1.866143 1.754018 1.708179 1.484129 1.710795 1.718248 1.715074 1.841372 1.856265 1.823953 1.796250 1.861637 1.973752 1.832975 2.379896 2.196380 1.972248 2.034926 2.046968 2.010852 1.899487 1.726618 2.131859 1.705784 2.269695 1.974132 2.021260 2.071288 2.299851 2.407487 2.338931 2.259917 2.135050 2.806709 3.119601 2.029866 2.315133 1.950013 2.055102 2.041553 2.829586 2.282997 2.569964 2.452360 2.434343 2.468962 2.535493 2.684432 2.909450 2.929795 2.940168 2.992359 2.927849 2.993440 2.937828 2.985187 2.931700 2.906525 2.954138 2.896604 2.837502 3.048334 2.946267 2.846301 2.824198 2.667198 2.657066 2.694753 2.664989 2.621733 2.609393 2.595653 2.798687 2.703469 2.704435 2.697760 2.741768 3.043374 2.854408 2.955436 2.755134 2.905003 3.096895 3.045857 3.673329 5.062802 57.409271 57.409245 57.416059 57.410736 57.406176 57.408866 57.406015 57.399903 57.401322 57.386857 57.388187 57.395050 57.395811 57.386380 57.397633 57.381205 57.383391 80.067296 105.846235</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">7.839477187693D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT6047.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-04-12T19:41:57.000+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">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="38">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="38">O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="38">-0.481013 0.009520 0.074105 0.409081 0.083711 -0.762859 -0.806778 -0.401845 -0.409893 -0.655428 0.465663 -0.244072 -0.223555 -0.250450 -0.447747 -0.339620 -0.222657 -0.239909 -0.248855 0.250888 0.210639 0.238527 0.234916 0.271703 0.280243 0.255009 0.292633 0.217110 0.231892 0.346529 0.228991 0.228462 0.229237 0.237598 0.244509 0.228832 0.232932 0.231952</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="63">-9.91816 -9.90943 -9.90806 -9.90746 -9.90735 -9.90694 -9.90373 -9.90034 -9.89981 -9.89939 -9.89818 -9.89406 -9.89065 -9.88150 -0.93303 -0.84346 -0.77707 -0.77078 -0.71576 -0.69172 -0.67477 -0.66656 -0.65872 -0.65016 -0.61521 -0.57637 -0.54750 -0.54178 -0.53265 -0.51746 -0.48205 -0.46041 -0.45277 -0.43465 -0.42217 -0.41199 -0.40801 -0.39411 -0.38980 -0.38721 -0.38133 -0.37592 -0.37304 -0.36594 -0.36433 -0.35808 -0.34294 -0.33565 -0.32018 -0.31727 -0.31010 -0.30753 -0.30122 -0.29964 -0.29190 -0.27486 -0.25585 -0.23070 -0.22725 -0.22124 -0.21852 -0.21499 -0.19264</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="160">-0.05077 -0.04080 -0.03669 -0.03266 -0.02555 0.05064 0.08286 0.08772 0.09396 0.09660 0.10238 0.10642 0.11991 0.12379 0.12759 0.13468 0.13727 0.14187 0.14405 0.14647 0.14970 0.15205 0.15769 0.16330 0.16984 0.17213 0.17940 0.18442 0.19551 0.20444 0.20543 0.21137 0.22037 0.22681 0.23357 0.23963 0.24875 0.26165 0.26464 0.26914 0.27585 0.28084 0.28238 0.28957 0.29481 0.30311 0.30889 0.31759 0.32762 0.33956 0.34063 0.34261 0.35107 0.35441 0.35985 0.36284 0.36883 0.37550 0.38258 0.39027 0.39574 0.39976 0.40391 0.40755 0.41362 0.41944 0.42203 0.43096 0.43740 0.44708 0.44855 0.45176 0.46105 0.46931 0.47475 0.48660 0.49799 0.50275 0.51373 0.52585 0.53105 0.54732 0.56196 0.57172 0.59500 0.60154 0.61135 0.61675 0.62866 0.63199 0.63633 0.65178 0.66182 0.66816 0.67845 0.70869 0.71974 0.73756 0.74993 0.77527 0.79294 0.81612 0.84220 0.87260 0.89838 0.91034 0.91868 0.92109 0.92888 0.94256 0.95089 0.96801 0.97848 1.00092 1.00389 1.02714 1.03617 1.05198 1.07551 1.08807 1.11324 1.11694 1.12902 1.13393 1.15134 1.16046 1.17345 1.18142 1.21870 1.23433 1.25471 1.28830 1.31935 1.33221 1.35659 1.39768 1.40364 1.48366 1.51247 1.57345 1.76714 22.30307 22.32846 22.51583 22.53262 22.55330 22.56466 22.56792 22.61112 22.63047 22.64180 22.66485 22.67036 22.67670 22.68618 22.69834 22.77411 22.79256 31.56915 41.54462</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="228">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="228">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="228">-18.76395 -13.99121 -9.96660 -9.94735 -9.92606 -9.91816 -9.90943 -9.90806 -9.90746 -9.90735 -9.90694 -9.90373 -9.90034 -9.89981 -9.89939 -9.89818 -9.89406 -9.89065 -9.88150 -0.93303 -0.84346 -0.77707 -0.77078 -0.71576 -0.69172 -0.67477 -0.66656 -0.65872 -0.65016 -0.61521 -0.57637 -0.54750 -0.54178 -0.53265 -0.51746 -0.48205 -0.46041 -0.45277 -0.43465 -0.42217 -0.41199 -0.40801 -0.39411 -0.38980 -0.38721 -0.38133 -0.37592 -0.37304 -0.36594 -0.36433 -0.35808 -0.34294 -0.33565 -0.32018 -0.31727 -0.31010 -0.30753 -0.30122 -0.29964 -0.29190 -0.27486 -0.25585 -0.23070 -0.22725 -0.22124 -0.21852 -0.21499 -0.19264 -0.05077 -0.04080 -0.03669 -0.03266 -0.02555 0.05064 0.08286 0.08772 0.09396 0.09660 0.10238 0.10642 0.11991 0.12379 0.12759 0.13468 0.13727 0.14187 0.14405 0.14647 0.14970 0.15205 0.15769 0.16330 0.16984 0.17213 0.17940 0.18442 0.19551 0.20444 0.20543 0.21137 0.22037 0.22681 0.23357 0.23963 0.24875 0.26165 0.26464 0.26914 0.27585 0.28084 0.28238 0.28957 0.29481 0.30311 0.30889 0.31759 0.32762 0.33956 0.34063 0.34261 0.35107 0.35441 0.35985 0.36284 0.36883 0.37550 0.38258 0.39027 0.39574 0.39976 0.40391 0.40755 0.41362 0.41944 0.42203 0.43096 0.43740 0.44708 0.44855 0.45176 0.46105 0.46931 0.47475 0.48660 0.49799 0.50275 0.51373 0.52585 0.53105 0.54732 0.56196 0.57172 0.59500 0.60154 0.61135 0.61675 0.62866 0.63199 0.63633 0.65178 0.66182 0.66816 0.67845 0.70869 0.71974 0.73756 0.74993 0.77527 0.79294 0.81612 0.84220 0.87260 0.89838 0.91034 0.91868 0.92109 0.92888 0.94256 0.95089 0.96801 0.97848 1.00092 1.00389 1.02714 1.03617 1.05198 1.07551 1.08807 1.11324 1.11694 1.12902 1.13393 1.15134 1.16046 1.17345 1.18142 1.21870 1.23433 1.25471 1.28830 1.31935 1.33221 1.35659 1.39768 1.40364 1.48366 1.51247 1.57345 1.76714 22.30307 22.32846 22.51583 22.53262 22.55330 22.56466 22.56792 22.61112 22.63047 22.64180 22.66485 22.67036 22.67670 22.68618 22.69834 22.77411 22.79256 31.56915 41.54462</array>
                        <matrix cols="228"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
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               <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">1.0278 0.0841 0.8905</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.3625</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-114.6777 -101.9806 -108.0608</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-2.9680 0.1686 3.7087</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-6.4380 6.2591 0.1789 -2.9680 0.1686 3.7087</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-28.1917 7.6682 12.1418 -3.2615 -31.5368 -1.6321 27.2701 -0.4485 -1.3725 -0.7580</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-5029.1365 -1667.8236 -940.0922 192.5893 -364.0569 109.6963 -70.0615 -327.1301 -129.1683 -993.3137 -984.9503 -447.3857 -39.4258 -79.1238 30.9306</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">-788.097645</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">7.871E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">9.61E-6</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-4.786478,4.6534961,0.132982,-2.2066639,0.1253857,2.757348</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C17H19N1O1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.4043592 0.033078 0.3503446</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="-2.66063858"
                        y3="2.28028597"
                        z3="0.5888985">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000010457 -0.000002897 -0.000011962</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000001282 0.000001840 0.000035350</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000004786 0.000005088 0.000015831</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000011508 -0.000016927 0.000007959</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000018351 0.000014735 -0.000015510</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000012379 -0.000010065 -0.000011485</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000013618 -0.000024512 0.000028513</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000004185 0.000006831 0.000008998</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000001667 -0.000005601 -0.000005629</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000020497 -0.000035245 -0.000024265</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000013397 -0.000010982 -0.000012487</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000011124 0.000005467 -0.000010269</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000001123 0.000007502 -0.000006923</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000007710 0.000000120 0.000006506</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000003798 0.000001601 -0.000005798</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000000702 0.000006959 0.000011613</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000005256 0.000007621 -0.000003434</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000001963 -0.000002307 0.000001511</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000000148 0.000005556 -0.000004158</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000004170 0.000003519 0.000011886</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000003156 0.000006467 0.000004498</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000005736 0.000008551 0.000009056</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000006008 -0.000003782 -0.000001486</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000020105 0.000009614 -0.000003894</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000000019 -0.000004519 0.000001234</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000002320 0.000003905 -0.000005645</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000000663 -0.000001572 0.000004269</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000004127 0.000003208 -0.000005680</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000002079 0.000013784 0.000001561</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000006677 -0.000003290 0.000000995</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000001224 0.000006338 -0.000004285</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000003680 -0.000000816 -0.000000508</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">0.000001279 0.000003605 -0.000001221</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">0.000003670 -0.000004883 -0.000003722</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">-0.000000178 -0.000003540 0.000000259</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">-0.000000475 -0.000000114 -0.000007322</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">-0.000001745 0.000005209 -0.000000209</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">-0.000001806 0.000003535 -0.000004146</array>
                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a2"
                        x3="0.77018488"
                        y3="1.806922"
                        z3="0.15293367"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-1.63599209"
                        y3="1.54899196"
                        z3="-0.20582871"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-2.20889339"
                        y3="0.14732325"
                        z3="-0.47489205"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.36501602"
                        y3="1.4236846"
                        z3="0.6727937"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.38568097"
                        y3="2.29986514"
                        z3="-1.5292536"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.57636182"
                        y3="0.83165429"
                        z3="2.06188846"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.37265808"
                        y3="-0.84575447"
                        z3="-1.04709597"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.55857116"
                        y3="-0.16531833"
                        z3="-0.18744058"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.03506915"
                        y3="1.6545444"
                        z3="0.92899152"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.71304623"
                        y3="0.32350083"
                        z3="0.60410088"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.88275488"
                        y3="-2.12994579"
                        z3="-1.33575373"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-4.06826324"
                        y3="-1.45199109"
                        z3="-0.47865249"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.23497352"
                        y3="-2.43792516"
                        z3="-1.05446536"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.07668142"
                        y3="-0.57646797"
                        z3="1.63564065"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.9932638"
                        y3="-0.02762616"
                        z3="-0.74274586"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.71847107"
                        y3="-1.8005696"
                        z3="1.33296823"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.63040671"
                        y3="-1.25014143"
                        z3="-1.0473765"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.99691464"
                        y3="-2.14100957"
                        z3="-0.00988716"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.66872939"
                        y3="1.75515956"
                        z3="-2.16291498"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.95301578"
                        y3="3.29853752"
                        z3="-1.33739525"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.34217212"
                        y3="2.40255759"
                        z3="-2.07076737"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-0.16911721"
                        y3="1.49319618"
                        z3="2.84964961"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-0.05889047"
                        y3="-0.142599"
                        z3="2.1443502"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.64892605"
                        y3="0.6840212"
                        z3="2.25617371"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-0.32042047"
                        y3="-0.61798031"
                        z3="-1.25778726"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-4.19265847"
                        y3="0.60352442"
                        z3="0.26179887"/>
                  <atom elementType="H"
                        id="a28"
                        x3="1.89479216"
                        y3="1.73206015"
                        z3="2.02793953"/>
                  <atom elementType="H"
                        id="a29"
                        x3="2.69174651"
                        y3="2.48841048"
                        z3="0.61589405"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-2.38805476"
                        y3="3.23228691"
                        z3="0.62446372"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-1.22615713"
                        y3="-2.88944116"
                        z3="-1.77526679"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-5.11602505"
                        y3="-1.68352355"
                        z3="-0.2543129"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-3.6315464"
                        y3="-3.43485626"
                        z3="-1.27825519"/>
                  <atom elementType="H"
                        id="a34"
                        x3="2.86268158"
                        y3="-0.31729114"
                        z3="2.68030627"/>
                  <atom elementType="H"
                        id="a35"
                        x3="2.70433975"
                        y3="0.66177585"
                        z3="-1.54412486"/>
                  <atom elementType="H"
                        id="a36"
                        x3="3.99713195"
                        y3="-2.48515636"
                        z3="2.14217233"/>
                  <atom elementType="H"
                        id="a37"
                        x3="3.84415738"
                        y3="-1.50857441"
                        z3="-2.09092011"/>
                  <atom elementType="H"
                        id="a38"
                        x3="4.49352981"
                        y3="-3.08872953"
                        z3="-0.24662918"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a30" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a32" order="S"/>
                  <bond atomRefs2="a14 a33" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a34" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a35" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a36" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a37" order="S"/>
                  <bond atomRefs2="a19 a38" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">234.18799999999987</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C17H19NO/c1-14(18-13-15-9-5-3-6-10-15)17(2,19)16-11-7-4-8-12-16/h3-12,19H,13H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,6,19,14,17,18,12,13,15,16,8,9,10,5,11,4,3,2,1/E:(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,18.2/rA:38ON2CC3C3CCC3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s2s3;s3;s5;s4;s4;s2;s10;s8;s9;s12s13;s11;s11;s15;s16;s17s18;s6;s6;s6;s7;s7;s7;s8;s9;s10;s10;s1;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2033</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000290056</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">12-Apr-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">108</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C17H19NO)]</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="-2.66064"
                        y3="2.28029"
                        z3="0.5889"/>
                  <atom elementType="N"
                        id="a2"
                        x3="0.77019"
                        y3="1.80692"
                        z3="0.15293"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-1.63599"
                        y3="1.54899"
                        z3="-0.20583"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-2.20889"
                        y3="0.14732"
                        z3="-0.47489"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.36502"
                        y3="1.42369"
                        z3="0.67279"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.38568"
                        y3="2.29987"
                        z3="-1.52925"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.57636"
                        y3="0.83165"
                        z3="2.06189"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.37266"
                        y3="-0.84575"
                        z3="-1.0471"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.55857"
                        y3="-0.16532"
                        z3="-0.18744"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.03507"
                        y3="1.65454"
                        z3="0.92899"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.71305"
                        y3="0.3235"
                        z3="0.6041"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.88276"
                        y3="-2.12995"
                        z3="-1.33575"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-4.06826"
                        y3="-1.45199"
                        z3="-0.47865"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.23497"
                        y3="-2.43793"
                        z3="-1.05446"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.07668"
                        y3="-0.57647"
                        z3="1.63564"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.99326"
                        y3="-0.02763"
                        z3="-0.74275"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.71847"
                        y3="-1.80057"
                        z3="1.33297"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.63041"
                        y3="-1.25014"
                        z3="-1.04738"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.99692"
                        y3="-2.14101"
                        z3="-0.00989"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.66873"
                        y3="1.75516"
                        z3="-2.16291"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.95302"
                        y3="3.29854"
                        z3="-1.3374"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.34217"
                        y3="2.40256"
                        z3="-2.07077"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-0.16912"
                        y3="1.4932"
                        z3="2.84965"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-0.05889"
                        y3="-0.1426"
                        z3="2.14435"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.64893"
                        y3="0.68402"
                        z3="2.25617"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-0.32042"
                        y3="-0.61798"
                        z3="-1.25779"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-4.19266"
                        y3="0.60352"
                        z3="0.2618"/>
                  <atom elementType="H"
                        id="a28"
                        x3="1.89479"
                        y3="1.73206"
                        z3="2.02794"/>
                  <atom elementType="H"
                        id="a29"
                        x3="2.69175"
                        y3="2.48841"
                        z3="0.61589"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-2.38806"
                        y3="3.23229"
                        z3="0.62446"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-1.22616"
                        y3="-2.88944"
                        z3="-1.77527"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-5.11603"
                        y3="-1.68352"
                        z3="-0.25431"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-3.63155"
                        y3="-3.43486"
                        z3="-1.27826"/>
                  <atom elementType="H"
                        id="a34"
                        x3="2.86268"
                        y3="-0.31729"
                        z3="2.68031"/>
                  <atom elementType="H"
                        id="a35"
                        x3="2.70434"
                        y3="0.66178"
                        z3="-1.54413"/>
                  <atom elementType="H"
                        id="a36"
                        x3="3.99713"
                        y3="-2.48516"
                        z3="2.14217"/>
                  <atom elementType="H"
                        id="a37"
                        x3="3.84416"
                        y3="-1.50857"
                        z3="-2.09092"/>
                  <atom elementType="H"
                        id="a38"
                        x3="4.49353"
                        y3="-3.08873"
                        z3="-0.24663"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a30" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a32" order="S"/>
                  <bond atomRefs2="a14 a33" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a34" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a35" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a36" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a37" order="S"/>
                  <bond atomRefs2="a19 a38" order="S"/>
               </bondArray>
               <formula concise="C17H19NO"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">234.18799999999987</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/C17H19NO/c1-14(18-13-15-9-5-3-6-10-15)17(2,19)16-11-7-4-8-12-16/h3-12,19H,13H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,6,19,14,17,18,12,13,15,16,8,9,10,5,11,4,3,2,1/E:(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,18.2/rA:38ON2CC3C3CCC3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s2s3;s3;s5;s4;s4;s2;s10;s8;s9;s12s13;s11;s11;s15;s16;s17s18;s6;s6;s6;s7;s7;s7;s8;s9;s10;s10;s1;s12;s13;s14;s15;s16;s17;s18;s19;/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-13052.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=000290056-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000290056</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="38">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="38">16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="38">15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="38">0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="38">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000239 0.000054 0.075618 0.028050</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">-1.673182e-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">1359.3268820907</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">228</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">532</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">228</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">68</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">68</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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="-2.660639"
                                 y3="2.280286"
                                 z3="0.588898">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="0.770185"
                                 y3="1.806922"
                                 z3="0.152934">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-1.635992"
                                 y3="1.548992"
                                 z3="-0.205829">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-2.208893"
                                 y3="0.147323"
                                 z3="-0.474892">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.365016"
                                 y3="1.423685"
                                 z3="0.672794">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.385681"
                                 y3="2.299865"
                                 z3="-1.529254">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.576362"
                                 y3="0.831654"
                                 z3="2.061888">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.372658"
                                 y3="-0.845754"
                                 z3="-1.047096">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.558571"
                                 y3="-0.165318"
                                 z3="-0.187441">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.035069"
                                 y3="1.654544"
                                 z3="0.928992">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.713046"
                                 y3="0.323501"
                                 z3="0.604101">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.882755"
                                 y3="-2.129946"
                                 z3="-1.335754">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-4.068263"
                                 y3="-1.451991"
                                 z3="-0.478652">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.234974"
                                 y3="-2.437925"
                                 z3="-1.054465">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.076681"
                                 y3="-0.576468"
                                 z3="1.635641">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.993264"
                                 y3="-0.027626"
                                 z3="-0.742746">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.718471"
                                 y3="-1.80057"
                                 z3="1.332968">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.630407"
                                 y3="-1.250141"
                                 z3="-1.047377">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.996915"
                                 y3="-2.14101"
                                 z3="-0.009887">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.668729"
                                 y3="1.75516"
                                 z3="-2.162915">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.953016"
                                 y3="3.298538"
                                 z3="-1.337395">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.342172"
                                 y3="2.402558"
                                 z3="-2.070767">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.169117"
                                 y3="1.493196"
                                 z3="2.84965">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.05889"
                                 y3="-0.142599"
                                 z3="2.14435">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.648926"
                                 y3="0.684021"
                                 z3="2.256174">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.32042"
                                 y3="-0.61798"
                                 z3="-1.257787">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.192658"
                                 y3="0.603524"
                                 z3="0.261799">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.894792"
                                 y3="1.73206"
                                 z3="2.02794">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.691747"
                                 y3="2.48841"
                                 z3="0.615894">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.388055"
                                 y3="3.232287"
                                 z3="0.624464">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.226157"
                                 y3="-2.889441"
                                 z3="-1.775267">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-5.116025"
                                 y3="-1.683524"
                                 z3="-0.254313">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-3.631546"
                                 y3="-3.434856"
                                 z3="-1.278255">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="2.862682"
                                 y3="-0.317291"
                                 z3="2.680306">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="2.70434"
                                 y3="0.661776"
                                 z3="-1.544125">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="3.997132"
                                 y3="-2.485156"
                                 z3="2.142172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="3.844157"
                                 y3="-1.508574"
                                 z3="-2.09092">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="4.49353"
                                 y3="-3.08873"
                                 z3="-0.246629">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a30" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a35" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a36" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a37" order="S"/>
                           <bond atomRefs2="a19 a38" order="S"/>
                        </bondArray>
                        <formula concise="C17H19NO"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">234.18799999999987</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H19NO/c1-14(18-13-15-9-5-3-6-10-15)17(2,19)16-11-7-4-8-12-16/h3-12,19H,13H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,6,19,14,17,18,12,13,15,16,8,9,10,5,11,4,3,2,1/E:(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,18.2/rA:38ON2CC3C3CCC3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s2s3;s3;s5;s4;s4;s2;s10;s8;s9;s12s13;s11;s11;s15;s16;s17s18;s6;s6;s6;s7;s7;s7;s8;s9;s10;s10;s1;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="741">0.000000 3.490658 0.000000 1.488719 2.446411 0.000000 2.425954 3.467469 1.537949 0.000000 2.451671 1.306065 1.550181 2.519160 0.000000 2.472341 2.778580 1.542050 2.534323 2.580400 0.000000 2.934697 2.531490 2.603830 3.093335 1.524713 3.963198 0.000000 3.755995 3.615043 2.551839 1.418770 3.020549 3.182384 3.621266 0.000000 2.718449 4.769037 2.575948 1.414922 3.669295 3.549513 3.866136 2.445448 0.000000 4.749410 1.491783 3.843911 4.717395 2.424735 4.261566 2.963136 4.665728 5.987247 0.000000 5.718892 2.485719 4.590419 5.041899 3.269494 5.025613 3.633671 4.559231 6.340242 1.528687 0.000000 4.874375 4.975260 3.856450 2.456299 4.355007 4.461810 4.692729 1.411620 2.826083 5.899219 5.559121 0.000000 4.129281 5.867708 3.872502 2.452565 4.827979 4.730374 4.884951 2.820805 1.414255 6.991615 7.093016 2.443500 0.000000 5.029117 5.959684 4.378634 2.841171 5.111958 5.108029 5.241185 2.450160 2.453811 6.961017 6.764263 1.415087 1.413505 0.000000 6.494117 3.633028 5.487976 5.737204 4.095481 6.180819 3.938174 5.202520 6.893420 2.561586 1.416421 5.986526 7.502466 7.109056 0.000000 6.250308 3.018259 4.919758 5.211985 3.922767 5.021053 4.620234 4.452329 6.576767 2.557839 1.419792 5.342936 7.208587 6.685631 2.442317 0.000000 7.609210 4.806128 6.500595 6.495867 5.244665 7.145506 5.089746 5.700524 7.611901 3.864564 2.460448 6.213236 8.002293 7.379462 1.414896 2.824508 0.000000 7.397200 4.355141 6.023148 6.031423 5.106049 6.164080 5.630125 5.019381 7.321047 3.858540 2.458715 5.590364 7.722287 6.967377 2.821176 1.411841 2.444743 0.000000 8.014326 5.101418 6.736776 6.630592 5.674464 7.141582 5.834710 5.620125 7.811546 4.374536 2.845894 6.027318 8.108118 7.312969 2.449976 2.451691 1.413043 1.415755 0.000000 3.437432 2.726960 2.192781 2.794041 2.871126 1.101022 4.325547 2.916388 3.992733 4.108593 4.598090 4.153565 4.967836 5.039468 5.821822 4.313398 6.641682 5.362726 6.448558 0.000000 2.768288 2.723127 2.192672 3.500185 2.810992 1.105150 4.216931 4.175587 4.484374 4.094860 5.104925 5.507527 5.745409 6.180161 6.331909 5.195200 7.413132 6.463927 7.473472 1.773222 0.000000 2.681453 3.871226 2.169161 2.765984 3.520577 1.103928 4.760742 3.541100 3.408890 5.358947 6.085444 4.614640 4.513510 5.025957 7.209440 6.011349 8.122998 7.075397 8.066924 1.796671 1.808416 0.000000 3.455169 2.872802 3.389806 4.126093 2.186758 4.615793 1.106370 4.701471 4.843861 2.928036 3.836345 5.794939 5.912280 6.332085 4.036401 5.021839 5.316254 6.095006 6.224165 5.044209 4.626565 5.455237 0.000000 3.880580 2.907531 3.297283 3.401029 2.170815 4.606666 1.106231 3.522178 4.205417 3.015209 3.205190 4.403085 4.966862 5.058503 3.206062 4.202878 4.204244 5.002468 5.008387 4.746148 4.976287 5.427560 1.784775 0.000000 2.520205 3.396560 2.609560 2.839072 2.168553 4.124284 1.099971 3.650771 3.215490 4.034247 4.678260 4.568920 4.230250 4.818965 4.930036 5.572243 5.986188 6.521180 6.707559 4.651502 4.498192 4.707056 1.787963 1.795556 0.000000 4.157742 3.009934 2.744652 2.182875 2.810254 3.118059 3.631417 1.097031 3.440373 3.936330 3.681702 2.175548 3.917774 3.442116 4.462504 3.405038 4.941980 4.006611 4.745130 2.563663 3.968076 3.724522 4.620714 3.445130 3.975935 0.000000 2.294691 5.107820 2.765705 2.164753 3.936042 3.736919 4.045981 3.430162 1.093161 6.350935 6.919851 3.919143 2.188352 3.449655 7.491536 7.283195 8.337448 8.145573 8.641492 4.429851 4.507305 3.478748 4.865940 4.603122 3.233355 4.335371 0.000000 4.808674 2.187691 4.182066 5.061204 2.652970 4.872118 2.630301 5.174669 6.184426 1.110573 2.163538 6.363913 7.209661 7.294141 2.622987 3.461190 4.035872 4.622062 4.855135 4.912783 4.678605 5.933029 2.234275 2.710124 3.702488 4.607152 6.438159 0.000000 5.356499 2.090732 4.504116 5.539564 3.237387 4.611142 3.939070 5.513762 6.837697 1.106611 2.165046 6.787062 7.900793 7.885740 3.252927 2.875283 4.468076 4.198133 4.850422 4.421791 4.213780 5.706650 3.763597 4.101755 4.978733 4.715240 7.146552 1.789155 0.000000 0.990895 3.496925 2.021996 3.279891 2.714049 2.551992 3.333385 4.522783 3.684158 4.705958 5.872196 5.731608 5.097296 5.973891 6.737391 6.438547 7.944891 7.688244 8.369144 3.592696 2.431587 2.820430 3.591598 4.373205 3.114875 4.758418 3.209130 4.750074 5.133986 0.000000 5.862857 5.455196 4.725546 3.446546 5.033649 5.197583 5.384472 2.174477 3.922014 6.212601 5.612638 1.095959 3.438756 2.181460 5.958066 5.201884 5.941053 5.177194 5.563919 4.693966 6.209462 5.416462 6.458692 4.926566 5.403784 2.499536 5.015034 6.750035 7.070283 6.677145 0.000000 4.738324 6.855402 4.749962 3.442684 5.752075 5.604313 5.683260 3.917035 2.176025 7.980041 8.127692 3.438436 1.096239 2.178926 8.480444 8.291027 8.976719 8.793000 9.127689 5.936813 6.582146 5.262113 6.648160 5.805398 4.891686 5.013998 2.519835 8.125666 8.895145 5.690278 4.347253 0.000000 6.090301 6.992837 5.474584 3.937174 6.171080 6.163922 6.220435 3.443756 3.447474 7.929972 7.610674 2.182743 2.182164 1.096003 7.852482 7.468875 7.969450 7.586979 7.840677 6.041289 7.246835 6.030420 7.301624 5.942815 5.778245 4.347271 4.358340 8.256413 8.868873 7.043962 2.516028 2.513822 0.000000 6.452013 3.908764 5.661347 5.990994 4.180806 6.528284 3.678252 5.666648 7.034171 2.764087 2.177988 6.475618 7.700945 7.458352 1.097403 3.437767 2.178947 3.918575 3.442321 6.342137 6.616320 7.553859 3.535300 2.975458 4.640810 5.072586 7.514978 2.358438 3.487546 6.663050 6.571658 8.610363 8.219758 0.000000 5.996029 2.816438 4.627815 5.054481 3.862147 4.405886 4.878032 4.375111 6.461326 2.747694 2.174714 5.373879 7.174357 6.717393 3.432608 1.095883 3.920367 2.181693 3.446773 3.599442 4.513480 5.364229 5.315381 4.678387 5.778728 3.296807 7.129750 3.815825 2.828857 6.102687 5.302205 8.265722 7.549605 4.339293 0.000000 8.333547 5.726446 7.315705 7.231439 6.038745 8.083964 5.650179 6.457067 8.239987 4.739052 3.450086 6.840703 8.543228 7.907217 2.178737 3.920454 1.095957 3.439909 2.179402 7.634416 8.370333 9.045738 5.803916 4.683897 6.475697 5.804078 8.952564 4.713575 5.363759 8.704206 6.541599 9.457028 8.414153 2.505235 5.016301 0.000000 7.990573 5.047445 6.552428 6.480197 5.826954 6.493911 6.501036 5.361348 7.760667 4.732651 3.449500 5.809811 8.075209 7.214709 3.917282 2.175959 3.438614 1.096111 2.180369 5.569855 6.832935 7.319018 7.037487 5.919221 7.340208 4.339467 8.636356 5.591667 4.962940 8.287915 5.264458 9.148147 7.762546 5.014683 2.511690 4.346974 0.000000 8.983684 6.163632 7.686428 7.446249 6.694229 8.077574 6.811936 6.331181 8.566573 5.470353 3.941724 6.539302 8.719923 7.797815 3.444105 3.444893 2.180642 2.183252 1.095831 7.333781 8.464740 8.955922 7.233344 5.926297 7.630691 5.504649 9.452042 5.930187 5.924091 9.384576 5.923788 9.711756 8.197616 4.348274 4.353274 2.513381 2.513959 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C17H19NO</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="-2.764163"
                                 y3="-2.114262"
                                 z3="-0.353456">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="0.605278"
                                 y3="-1.782402"
                                 z3="0.495912">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-1.780604"
                                 y3="-1.257798"
                                 z3="0.364431">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-2.217402"
                                 y3="0.1986"
                                 z3="0.133344">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.394706"
                                 y3="-1.487809"
                                 z3="-0.290888">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.804755"
                                 y3="-1.603237"
                                 z3="1.867097">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.341731"
                                 y3="-1.315865"
                                 z3="-1.804948">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.357857"
                                 y3="1.252889"
                                 z3="0.536538">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.468643"
                                 y3="0.509561"
                                 z3="-0.449496">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.974196"
                                 y3="-1.956069"
                                 z3="-0.070938">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.751705"
                                 y3="-0.640783"
                                 z3="-0.022118">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.749317"
                                 y3="2.598525"
                                 z3="0.36714">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.859766"
                                 y3="1.858281"
                                 z3="-0.617103">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.004452"
                                 y3="2.907033"
                                 z3="-0.208993">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.356833"
                                 y3="-0.111817"
                                 z3="-1.188421">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.882504"
                                 y3="0.068976"
                                 z3="1.200561">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.089321"
                                 y3="1.097617"
                                 z3="-1.136817">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.609966"
                                 y3="1.277806"
                                 z3="1.253689">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.217677"
                                 y3="1.796145"
                                 z3="0.08477">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.123399"
                                 y3="-0.949725"
                                 z3="2.4336">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.469444"
                                 y3="-2.642714"
                                 z3="2.035656">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.832196"
                                 y3="-1.473268"
                                 z3="2.249367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.090191"
                                 y3="-2.207013"
                                 z3="-2.298257">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.292431"
                                 y3="-0.44866"
                                 z3="-2.068653">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.352561"
                                 y3="-1.154833"
                                 z3="-2.207724">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.378646"
                                 y3="1.021742"
                                 z3="0.973795">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.120135"
                                 y3="-0.309463"
                                 z3="-0.765341">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.978799"
                                 y3="-2.342348"
                                 z3="-1.112159">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.479415"
                                 y3="-2.706406"
                                 z3="0.566508">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.602406"
                                 y3="-3.051843"
                                 z3="-0.0766">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.075435"
                                 y3="3.404162"
                                 z3="0.680121">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.832253"
                                 y3="2.088683"
                                 z3="-1.067576">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-3.308874"
                                 y3="3.951618"
                                 z3="-0.340876">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.260213"
                                 y3="-0.650019"
                                 z3="-2.139892">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="2.407216"
                                 y3="-0.332196"
                                 z3="2.102849">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="4.555032"
                                 y3="1.492641"
                                 z3="-2.046866">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="3.706409"
                                 y3="1.814988"
                                 z3="2.204265">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="4.784184"
                                 y3="2.733234"
                                 z3="0.126956">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a30" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a35" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a36" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a37" order="S"/>
                           <bond atomRefs2="a19 a38" order="S"/>
                        </bondArray>
                        <formula concise="C17H19NO"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">234.18799999999987</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H19NO/c1-14(18-13-15-9-5-3-6-10-15)17(2,19)16-11-7-4-8-12-16/h3-12,19H,13H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,6,19,14,17,18,12,13,15,16,8,9,10,5,11,4,3,2,1/E:(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,18.2/rA:38ON2CC3C3CCC3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s2s3;s3;s5;s4;s4;s2;s10;s8;s9;s12s13;s11;s11;s15;s16;s17s18;s6;s6;s6;s7;s7;s7;s8;s9;s10;s10;s1;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5664989 0.2428124 0.2000157</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= 11628 NPrTT= 59109 LenC2= 10557 LenP2D= 34116.</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= 228 RedAO= T EigKep= 9.34D-04 NBF= 228</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228</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= 225 226 226 226 226 MxSgAt= 38 MxSgA2= 38.</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">-787.774587814208</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-787.877658596437</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.103070782228</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-788.068453248191</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.190794651754</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-788.080153160817</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.011699912626</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-788.094669700010</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.014516539193</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-788.097441417830</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002771717820</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-788.097486180071</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000044762241</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-788.097499569046</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000013388975</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-788.097598816858</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000099247812</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-788.097598942566</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000125708</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-788.097599086977</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000144410</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-788.097599244773</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000157796</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-788.097599262735</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000017963</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-788.097599264558</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001823</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-788.097599264613</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000055</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-788.097599264616</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000003</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">-788.097599265</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.839479615001e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.551462690286e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.620090247430e+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=346956745.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      177694 IEndB=      177694 NGot=   939524096 MDV=   598571732</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   598571732 LenY=   598519307</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=  26106 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=    38.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     39 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=11111111111111111111111111111111111111</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= 939523484 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=346790217.</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= 26106 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 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">114 vectors produced by pass 0 Test12= 1.09D-14 1.00D-09 XBig12= 3.35D+02 6.18D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 114 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">114 vectors produced by pass 1 Test12= 1.09D-14 1.00D-09 XBig12= 7.51D+01 1.53D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">114 vectors produced by pass 2 Test12= 1.09D-14 1.00D-09 XBig12= 2.68D-01 5.43D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">114 vectors produced by pass 3 Test12= 1.09D-14 1.00D-09 XBig12= 6.06D-05 5.55D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">70 vectors produced by pass 4 Test12= 1.09D-14 1.00D-09 XBig12= 1.74D-08 1.32D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">4 vectors produced by pass 5 Test12= 1.09D-14 1.00D-09 XBig12= 2.15D-12 1.05D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.09D-14 1.00D-09 XBig12= 1.07D-15 2.77D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.78D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 533 with 117 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 184.24 Bohr**3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">End of Minotr F.D. properties file 721 does not exist.</array>
                  </list>
               </module>
               <module cmlx:templateRef="l601.polariz">
                  <array dataType="xsd:double" dictRef="g:l601.pol.exact" size="6">203.131 12.892 196.855 10.423 1.151 152.721</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">338.507 39.856 372.447 40.757 4.674 301.430</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">PT3279.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-04-12T19:55:49.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="68">-18.76395 -13.99120 -9.96660 -9.94735 -9.92605 -9.91816 -9.90941 -9.90806 -9.90746 -9.90735 -9.90694 -9.90372 -9.90034 -9.89981 -9.89939 -9.89817 -9.89406 -9.89065 -9.88150 -0.93303 -0.84345 -0.77706 -0.77078 -0.71576 -0.69172 -0.67477 -0.66656 -0.65872 -0.65016 -0.61521 -0.57637 -0.54750 -0.54178 -0.53264 -0.51746 -0.48205 -0.46041 -0.45277 -0.43465 -0.42217 -0.41199 -0.40801 -0.39411 -0.38980 -0.38721 -0.38132 -0.37592 -0.37304 -0.36594 -0.36433 -0.35808 -0.34294 -0.33564 -0.32018 -0.31727 -0.31009 -0.30753 -0.30122 -0.29964 -0.29190 -0.27486 -0.25584 -0.23070 -0.22725 -0.22123 -0.21852 -0.21499 -0.19264</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="160">-0.05075 -0.04080 -0.03669 -0.03266 -0.02555 0.05063 0.08286 0.08772 0.09395 0.09660 0.10238 0.10641 0.11992 0.12379 0.12758 0.13467 0.13727 0.14188 0.14405 0.14645 0.14970 0.15205 0.15769 0.16330 0.16985 0.17214 0.17941 0.18442 0.19552 0.20444 0.20543 0.21136 0.22036 0.22680 0.23357 0.23965 0.24875 0.26164 0.26464 0.26914 0.27585 0.28084 0.28238 0.28956 0.29481 0.30312 0.30890 0.31760 0.32761 0.33955 0.34065 0.34263 0.35106 0.35442 0.35984 0.36284 0.36884 0.37551 0.38258 0.39025 0.39575 0.39975 0.40392 0.40753 0.41362 0.41944 0.42204 0.43097 0.43739 0.44708 0.44854 0.45178 0.46104 0.46932 0.47474 0.48659 0.49799 0.50274 0.51377 0.52586 0.53108 0.54736 0.56198 0.57173 0.59502 0.60156 0.61137 0.61676 0.62866 0.63201 0.63633 0.65178 0.66186 0.66822 0.67840 0.70870 0.71972 0.73755 0.74993 0.77530 0.79293 0.81613 0.84220 0.87260 0.89838 0.91034 0.91869 0.92109 0.92889 0.94256 0.95089 0.96802 0.97847 1.00092 1.00387 1.02716 1.03619 1.05195 1.07553 1.08806 1.11325 1.11694 1.12901 1.13394 1.15134 1.16046 1.17346 1.18143 1.21869 1.23432 1.25469 1.28829 1.31935 1.33222 1.35659 1.39769 1.40364 1.48366 1.51248 1.57342 1.76714 22.30307 22.32847 22.51583 22.53263 22.55330 22.56467 22.56793 22.61112 22.63047 22.64180 22.66485 22.67036 22.67670 22.68618 22.69835 22.77411 22.79257 31.56915 41.54462</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="38">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="38">O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="38">-0.471585 -0.020798 0.034859 0.412758 0.096415 -0.734792 -0.782880 -0.401842 -0.411148 -0.601420 0.449865 -0.233514 -0.219024 -0.246941 -0.425644 -0.365911 -0.219261 -0.225698 -0.240696 0.242571 0.214247 0.232767 0.223555 0.255680 0.280661 0.258223 0.287069 0.190836 0.239402 0.346107 0.225287 0.223591 0.225590 0.227712 0.253085 0.225780 0.226571 0.228523</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="19">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="19">O N C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="19">-0.125478 -0.020798 0.034859 0.412758 0.096415 -0.045207 -0.022983 -0.143619 -0.124080 -0.171183 0.449865 -0.008227 0.004567 -0.021351 -0.197932 -0.112826 0.006518 0.000873 -0.012173</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">4.42090018e-01 -1.63482764e-01 -2.55115352e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.03130931e+02 1.28916611e+01 1.96854628e+02 1.04228028e+01 1.15084017e+00 1.52720969e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-10.8501 -4.0751 -2.4621 0.0004 0.0005 0.0005 11.3199 23.5840 29.1054</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="108">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="108">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="108">7.0969 22.9190 28.8856 37.2079 49.8525 89.7683 93.4008 165.1996 189.7375 199.4929 228.5287 252.6866 271.4014 289.0431 304.1792 322.4272 349.6209 362.0347 399.4215 402.2879 402.8165 447.4482 475.2494 488.0035 555.7379 587.7776 606.5190 616.0420 616.6589 622.1664 684.7040 704.1153 708.3404 747.0244 771.6940 803.6237 810.2513 852.8418 861.3534 873.8092 909.9166 930.1157 933.7622 974.3120 985.1348 986.0421 989.3882 989.4131 994.8448 999.4359 1011.6870 1023.3948 1025.0841 1026.5463 1052.6390 1074.4396 1083.4926 1093.5057 1116.5595 1154.4065 1171.2051 1171.6894 1185.3668 1188.4202 1197.0597 1205.6336 1247.0884 1300.7337 1309.7502 1325.5508 1333.6216 1377.8282 1381.5119 1384.0506 1387.4822 1434.3468 1439.1171 1449.6198 1452.3113 1463.5447 1468.7934 1478.3061 1481.6361 1487.7134 1590.9979 1593.5133 1610.8632 1612.1270 1626.7893 2953.6658 2981.8446 2993.6045 3018.7946 3060.2032 3089.9484 3114.1932 3114.3033 3117.7245 3119.4437 3124.0162 3125.5327 3136.6259 3139.2779 3147.6622 3157.1412 3163.0138 3176.2593 3562.9579</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="108">4.2105 4.1723 3.9438 3.9243 4.1463 1.9884 1.4799 3.7396 3.8809 3.6129 1.6652 1.7282 3.6669 3.1904 4.1069 1.2191 2.1417 3.2207 4.4105 2.8177 2.8957 4.0114 3.3726 3.7912 3.8755 3.1819 4.7062 6.2008 6.1067 3.6103 4.2323 1.8804 1.7791 1.8585 1.8548 2.8239 3.4997 1.2470 1.2629 2.9538 1.5153 2.2155 1.4088 1.3915 1.5765 1.5967 5.6675 5.6299 1.3451 1.3099 2.4140 2.0005 2.0709 2.0954 1.5336 1.7973 1.6339 2.2176 2.4102 1.8500 1.0667 1.0577 1.1141 1.1583 1.5776 2.4113 2.6868 1.5501 1.4049 1.4898 1.3209 1.3036 7.4942 5.3475 1.2194 2.2127 2.1409 1.0599 1.0652 1.0864 1.0764 1.7563 2.1093 1.2712 6.3337 6.1146 6.1162 6.1317 8.7953 1.0619 1.0381 1.0363 1.0980 1.0971 1.0996 1.0881 1.0974 1.0863 1.0976 1.0862 1.0882 1.0916 1.0937 1.0961 1.0989 1.1015 1.0953 1.0660</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="108">0.0001 0.0013 0.0019 0.0032 0.0061 0.0094 0.0076 0.0601 0.0823 0.0847 0.0512 0.0650 0.1591 0.1570 0.2239 0.0747 0.1542 0.2487 0.4146 0.2687 0.2768 0.4732 0.4488 0.5320 0.7052 0.6477 1.0200 1.3865 1.3682 0.8234 1.1690 0.5493 0.5259 0.6110 0.6508 1.0745 1.3537 0.5344 0.5520 1.3288 0.7392 1.1293 0.7237 0.7783 0.9014 0.9147 3.2687 3.2472 0.7844 0.7709 1.4557 1.2344 1.2821 1.3010 1.0012 1.2225 1.1301 1.5623 1.7703 1.4526 0.8621 0.8556 0.9223 0.9639 1.3319 2.0651 2.4620 1.5452 1.4199 1.5423 1.3842 1.4581 8.4272 6.0353 1.3831 2.6821 2.6124 1.3123 1.3238 1.3711 1.3682 2.2613 2.7282 1.6577 9.4460 9.1481 9.3508 9.3893 13.7139 5.4582 5.4384 5.4716 5.8953 6.0536 6.1854 6.2177 6.2711 6.2211 6.2927 6.2456 6.2632 6.3276 6.3503 6.3984 6.4535 6.4932 6.5104 7.9728</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="108">0.0649 0.0335 0.6086 0.2397 1.4898 0.7798 0.4093 2.7789 1.7131 7.4708 0.2945 0.4407 1.7232 5.7954 17.6147 112.9457 3.0331 16.3961 3.0644 0.3551 0.6998 0.2848 3.3604 6.5652 25.0781 12.9376 19.4498 0.6607 0.5669 5.7296 0.9872 49.5709 58.7405 55.6245 43.4681 1.4948 2.9995 0.6424 0.7199 36.9039 5.5861 2.3211 6.0309 0.1959 0.7523 3.4512 0.5423 0.6271 0.1869 1.2981 6.5643 16.9862 3.3268 7.0405 49.6298 4.1170 25.7852 27.6744 31.8843 34.6398 0.8631 0.1032 1.2994 3.1878 2.5488 0.6210 3.2332 10.1046 1.3989 18.9618 2.3133 33.8683 2.0781 1.1321 23.1716 16.1574 10.1947 11.9774 15.4499 2.4620 8.0113 32.9703 28.3127 5.8433 0.7072 1.8731 17.3293 3.7454 66.5720 64.6631 12.1882 21.1752 19.9581 15.2411 30.9183 4.5851 19.6282 2.8054 8.2756 0.1484 3.1867 17.3745 32.1672 34.4023 26.9348 20.3438 7.9308 9.7196</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="38">8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="12312">0.02 0.02 -0.11 -0.01 -0.05 0.08 0.00 -0.02 -0.03 0.04 -0.01 0.00 0.03 -0.02 0.04 -0.08 -0.08 -0.04 0.11 0.03 0.05 0.03 -0.04 0.11 0.09 0.04 -0.08 0.01 -0.05 0.14 -0.03 -0.02 0.04 0.06 -0.02 0.14 0.12 0.05 -0.05 0.11 0.02 0.05 -0.11 -0.04 -0.01 -0.01 0.05 0.00 -0.17 0.00 -0.10 -0.07 0.08 -0.08 -0.14 0.06 -0.13 -0.10 -0.12 0.02 -0.12 -0.09 -0.07 -0.10 -0.07 -0.09 0.23 0.09 0.05 0.04 0.10 0.12 0.12 -0.05 -0.01 -0.01 -0.07 0.18 0.10 0.06 -0.16 0.05 -0.14 0.17 0.02 0.03 0.22 -0.01 0.01 -0.13 0.05 -0.05 0.22 0.16 0.09 -0.12 0.14 0.03 0.07 -0.13 -0.09 0.02 0.05 0.06 0.05 -0.22 -0.02 -0.13 -0.05 0.13 -0.11 -0.19 0.09 -0.20 0.05 0.01 -0.07 0.00 0.01 0.03 0.00 0.02 -0.02 -0.04 0.01 0.01 0.02 0.06 0.02 -0.04 -0.03 -0.03 0.07 0.13 0.03 -0.09 0.03 0.07 -0.04 -0.02 -0.01 0.00 0.00 0.05 0.02 -0.01 0.00 -0.13 0.02 0.10 -0.08 -0.02 0.02 -0.13 -0.01 0.08 0.16 -0.14 0.01 -0.07 0.10 -0.05 0.20 -0.17 -0.03 -0.03 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               <formula convention="iupac:inchi"
                        inline="InChI=1S/C17H19NO/c1-14(18-13-15-9-5-3-6-10-15)17(2,19)16-11-7-4-8-12-16/h3-12,19H,13H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,6,19,14,17,18,12,13,15,16,8,9,10,5,11,4,3,2,1/E:(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,18.2/rA:38ON2CC3C3CCC3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s2s3;s3;s5;s4;s4;s2;s10;s8;s9;s12s13;s11;s11;s15;s16;s17s18;s6;s6;s6;s7;s7;s7;s8;s9;s10;s10;s1;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
