<?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-KIMIK2026</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000259299</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">21-Feb-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="3.41443"
                        y3="2.24242"
                        z3="-0.50789"/>
                  <atom elementType="N"
                        id="a2"
                        x3="4.54091"
                        y3="-0.75877"
                        z3="-0.23763"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-1.04952"
                        y3="-0.08565"
                        z3="-0.02931"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.74787"
                        y3="1.2209"
                        z3="-0.48513"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-2.44171"
                        y3="-0.4605"
                        z3="0.18805"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-3.46191"
                        y3="0.48903"
                        z3="-0.05821"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.6270"
                        y3="0.68539"
                        z3="-0.48637"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.60256"
                        y3="1.59516"
                        z3="-0.70029"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.02002"
                        y3="-0.99044"
                        z3="0.20561"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.8186"
                        y3="2.16565"
                        z3="-0.7229"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.33026"
                        y3="-0.61775"
                        z3="-0.01888"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.11333"
                        y3="1.81656"
                        z3="-0.51956"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.03642"
                        y3="1.11258"
                        z3="-0.73106"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.99201"
                        y3="0.08531"
                        z3="-1.34636"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.80927"
                        y3="-1.75565"
                        z3="0.64172"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-4.82098"
                        y3="0.13157"
                        z3="0.15034"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-4.13556"
                        y3="-2.08664"
                        z3="0.83939"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-5.1516"
                        y3="-1.13453"
                        z3="0.59139"/>
                  <atom elementType="C"
                        id="a19"
                        x3="5.55158"
                        y3="0.00362"
                        z3="0.55469"/>
                  <atom elementType="C"
                        id="a20"
                        x3="5.14852"
                        y3="-2.00571"
                        z3="-0.79229"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.83459"
                        y3="2.61073"
                        z3="-1.03131"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.20454"
                        y3="-1.99317"
                        z3="0.5723"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-1.54843"
                        y3="3.16396"
                        z3="-1.06786"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.15022"
                        y3="-1.31552"
                        z3="0.17855"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.92407"
                        y3="2.52286"
                        z3="-0.69595"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.77137"
                        y3="0.62402"
                        z3="-1.92964"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.44199"
                        y3="-0.55689"
                        z3="-2.06755"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.02695"
                        y3="-2.4915"
                        z3="0.83482"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-5.59813"
                        y3="0.86994"
                        z3="-0.04188"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-4.41114"
                        y3="-3.0807"
                        z3="1.18765"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-6.19237"
                        y3="-1.41148"
                        z3="0.75252"/>
                  <atom elementType="H"
                        id="a32"
                        x3="5.11162"
                        y3="0.95759"
                        z3="0.89725"/>
                  <atom elementType="H"
                        id="a33"
                        x3="6.48194"
                        y3="0.23915"
                        z3="0.01824"/>
                  <atom elementType="H"
                        id="a34"
                        x3="5.80321"
                        y3="-0.58072"
                        z3="1.45407"/>
                  <atom elementType="H"
                        id="a35"
                        x3="5.51639"
                        y3="-2.6215"
                        z3="0.04522"/>
                  <atom elementType="H"
                        id="a36"
                        x3="5.98274"
                        y3="-1.84598"
                        z3="-1.49092"/>
                  <atom elementType="H"
                        id="a37"
                        x3="4.37022"
                        y3="-2.59162"
                        z3="-1.30644"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a2 a19" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a29" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a30" order="S"/>
                  <bond atomRefs2="a18 a31" order="S"/>
                  <bond atomRefs2="a19 a32" order="S"/>
                  <bond atomRefs2="a19 a34" order="S"/>
                  <bond atomRefs2="a19 a33" order="S"/>
                  <bond atomRefs2="a20 a35" order="S"/>
                  <bond atomRefs2="a20 a37" order="S"/>
                  <bond atomRefs2="a20 a36" order="S"/>
               </bondArray>
               <formula concise="C18H17NO"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">246.19869999999986</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/C18H17NO/c1-19(2)12-18(20)15-9-10-17-14(11-15)8-7-13-5-3-4-6-16(13)17/h3-11H,12H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,20,18,17,16,15,12,10,11,9,8,14,6,4,7,5,3,13,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1/rA:37O1NC3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s5;;s4s7;s3;s4;s7s9;s6s10;s1s7;s2s13;s5;s6;s15;s16s17;s2;s2;s8;s9;s10;s11;s12;s14;s14;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4874.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=000259299.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">000259299</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="37">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="37">16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="37">15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="37">0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="37">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 2 2 2 3 3 3 4 4 5 5 6 6 7 7 7 8 9 9 10 10 11 12 13 14 14 15 15 16 16 17 17 18 19 19 19 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="39">13 14 19 20 4 5 9 8 10 6 15 12 16 8 11 13 21 11 22 12 23 24 25 14 26 27 17 28 18 29 18 30 31 32 33 34 35 36 37</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="39">1.2121 1.4977 1.4935 1.4939 1.4163 1.4581 1.4205 1.4177 1.4476 1.4153 1.4207 1.448 1.4207 1.3867 1.4159 1.4929 1.0931 1.3806 1.091 1.3563 1.0902 1.0946 1.0896 1.532 1.1126 1.1113 1.3812 1.0912 1.3809 1.0891 1.4143 1.0888 1.089 1.105 1.0995 1.1017 1.1027 1.0998 1.1015</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="66">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="66">14 14 19 4 4 5 3 3 8 3 3 6 5 5 12 8 8 11 4 4 7 3 3 11 4 4 12 7 7 9 6 6 10 1 1 7 2 2 2 13 13 26 5 5 17 6 6 18 15 15 18 16 16 17 2 2 2 32 32 33 2 2 2 35 35 36</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="66">2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="66">19 20 20 5 9 9 8 10 10 6 15 15 12 16 16 11 13 13 7 21 21 11 22 22 12 23 23 9 24 24 10 25 25 7 14 14 13 26 27 26 27 27 17 28 28 18 29 29 18 30 30 17 31 31 32 33 34 33 34 34 35 36 37 36 37 37</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="66">110.6747 110.1589 110.3549 119.2429 118.716 122.0409 119.6859 119.8274 120.4863 119.3311 121.9385 118.7305 119.8016 119.6851 120.5133 119.9953 118.9753 121.0187 120.47 119.5652 119.9637 121.0469 119.0787 119.874 120.8964 117.793 121.3105 120.0685 119.2913 120.6307 120.9001 117.8227 121.2773 122.0698 120.2948 117.5694 108.0101 113.8449 109.6403 108.8337 109.8414 106.6359 120.8377 119.0625 120.0998 120.4388 119.0877 120.4735 120.2263 120.5061 119.2676 120.0816 120.6146 119.3038 109.6182 115.033 108.4768 107.6518 107.2047 108.5826 108.6515 115.0337 109.2628 108.0905 107.0488 108.4633</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="66">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="92">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="92">19 19 19 20 20 20 14 14 14 20 20 20 14 14 14 19 19 19 5 5 9 9 4 4 9 9 4 4 5 5 3 3 10 10 3 3 8 8 3 3 15 15 3 3 6 6 5 5 16 16 5 5 12 12 11 11 13 13 8 8 13 13 8 8 11 11 3 3 22 22 4 4 23 23 1 1 1 7 7 7 5 5 28 28 6 6 29 29 15 15 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="92">2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="92">14 14 14 14 14 14 19 19 19 19 19 19 20 20 20 20 20 20 4 4 4 4 5 5 5 5 9 9 9 9 8 8 8 8 10 10 10 10 6 6 6 6 15 15 15 15 12 12 12 12 16 16 16 16 8 8 8 8 11 11 11 11 13 13 13 13 11 11 11 11 12 12 12 12 14 14 14 14 14 14 17 17 17 17 18 18 18 18 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="92">13 26 27 13 26 27 32 33 34 32 33 34 35 36 37 35 36 37 8 10 8 10 6 15 6 15 11 22 11 22 7 21 7 21 12 23 12 23 12 16 12 16 17 28 17 28 10 25 10 25 18 29 18 29 4 21 4 21 9 24 9 24 1 14 1 14 7 24 7 24 6 25 6 25 2 26 27 2 26 27 18 30 18 30 17 31 17 31 16 31 16 31</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="92">-74.1889 46.7972 166.1428 163.4961 -75.5177 43.8279 53.7159 -67.7342 170.4713 175.9163 54.4662 -67.3283 -178.2974 60.414 -61.8262 59.1991 -62.0895 175.6703 -179.9663 0.274 0.2106 -179.5492 -0.1232 179.8781 179.6938 -0.3048 -0.7875 179.0153 179.3946 -0.8026 0.9464 -178.6812 -179.2955 1.077 -0.2306 179.6549 -179.9884 -0.1029 -0.0753 179.9632 179.9234 -0.0381 -179.9652 0.0956 0.0361 -179.9031 0.1245 -179.81 -179.9143 0.1512 0.0144 179.9801 -179.9468 0.0189 -1.5326 178.0935 179.6423 -0.7316 0.955 -177.9332 179.7557 0.8674 34.6356 -142.4179 -144.1771 38.7694 0.2154 179.0885 -179.5858 -0.7127 0.0284 179.9606 -179.8531 0.0791 98.3163 -25.7415 -142.1424 -84.5754 151.3668 34.9659 -0.0099 -179.9716 179.9287 -0.033 0.0123 179.9795 -179.9529 0.0142 -0.0147 -179.9823 179.9475 -0.0201</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="92">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">207</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">222</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">37</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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= 11935 NPrTT= 61197 LenC2= 10249 LenP2D= 33025.</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= 234 RedAO= T EigKep= 2.62D-04 NBF= 234</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234</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 10 out of a maximum of 207</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="105">0.00189 0.00418 0.00450 0.00486 0.00852 0.01557 0.01594 0.01681 0.01704 0.01739 0.01745 0.01775 0.01970 0.01977 0.01990 0.02009 0.02022 0.02054 0.02071 0.02077 0.02110 0.02116 0.02148 0.02156 0.02215 0.02219 0.02256 0.03114 0.04717 0.06298 0.06854 0.06889 0.07156 0.07294 0.09916 0.13642 0.15116 0.15510 0.15964 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16005 0.16008 0.16021 0.16069 0.16129 0.16219 0.17263 0.18253 0.20900 0.21997 0.22311 0.22508 0.22693 0.23470 0.24228 0.24518 0.24669 0.24997 0.25185 0.25705 0.28501 0.30727 0.31963 0.32289 0.32483 0.32829 0.33098 0.33385 0.33494 0.33512 0.33620 0.33723 0.34259 0.34371 0.34471 0.34685 0.34774 0.34809 0.34871 0.34924 0.34947 0.34999 0.35979 0.37159 0.37692 0.39030 0.39652 0.40123 0.40441 0.41256 0.42140 0.42332 0.43140 0.44475 0.46588 0.47228 0.48336 0.49519 0.52435 0.85539</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-5.74739698D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00114513 0.00000094</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000065 0.00000028</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="197">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 A66 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="197">2.39700 2.80245 2.79581 2.79473 2.73181 2.76776 2.70248 2.68675 2.73595 2.72905 2.70150 2.73482 2.70016 2.66233 2.70552 2.83179 2.07166 2.64281 2.06759 2.60795 2.07126 2.06762 2.07165 2.91394 2.11088 2.09682 2.64863 2.06760 2.64540 2.07208 2.69206 2.07009 2.06992 2.08571 2.11295 2.08644 2.08701 2.11449 2.08831 1.96165 1.94466 1.95708 2.07931 2.05586 2.14802 2.08958 2.09166 2.10194 2.07920 2.14366 2.06032 2.09222 2.08869 2.10227 2.07295 2.06638 2.14356 2.12129 2.09669 2.06519 2.12540 2.09159 2.06618 2.11123 2.06432 2.10764 2.10128 2.06877 2.11201 2.11276 2.06540 2.10503 2.11093 2.06973 2.10094 2.00116 1.96453 1.88201 1.84976 1.88286 1.87871 2.11826 2.09425 2.07068 2.11156 2.07196 2.09967 2.10003 2.09219 2.09096 2.08751 2.10140 2.09428 1.92072 1.97219 1.90831 1.88449 1.88375 1.89213 1.91076 1.97657 1.91758 1.88479 1.88680 1.88500 -1.05435 1.06189 3.13149 3.01533 -1.15161 0.91799 1.02649 -1.08152 3.09270 -3.04987 1.12531 -0.98366 -3.07896 1.09997 -1.00941 0.98823 -1.11602 3.05778 -3.14098 -0.00166 0.00232 -3.14154 0.00153 -3.14036 3.14133 -0.00057 -0.00318 3.13205 3.14019 -0.00777 0.00121 3.13534 -3.13809 -0.00397 0.00102 -3.14042 3.14032 -0.00112 -0.00077 3.14086 3.14111 -0.00045 -3.14131 0.00039 -0.00001 -3.14149 0.00011 3.14140 -3.14152 -0.00023 0.00055 -3.14121 -3.14101 0.00042 -0.00392 -3.13818 3.11278 -0.02148 0.00308 -3.08798 -3.11246 0.07967 0.04116 -3.03910 -3.12640 0.07652 0.00050 3.09029 -3.13482 -0.04503 -0.00023 -3.14151 3.14121 -0.00008 2.21461 0.03658 -1.97171 -0.98688 3.11827 1.10998 0.00039 -3.14133 -3.14131 0.00015 -0.00017 3.14136 3.14158 -0.00006 -0.00030 3.14135 3.14142 -0.00011</array>
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                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="197">0.00001 0.00004 0.00001 0.00009 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00004 0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00003 0.00006 0.00005 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00004 -0.00006 0.00003 -0.00003 -0.00003 0.00006 0.00002 -0.00006 0.00003 0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00003 -0.00004 0.00000 0.00000 0.00002 -0.00001 0.00007 -0.00002 0.00004 -0.00003 -0.00002 -0.00004 0.00015 0.00013 0.00020 0.00000 -0.00001 0.00005 -0.00008 -0.00008 -0.00004 0.00007 0.00007 0.00011 -0.00002 -0.00002 0.00002 -0.00016 -0.00015 -0.00012 0.00000 0.00001 0.00003 0.00004 -0.00001 0.00003 -0.00005 -0.00001 0.00002 -0.00002 0.00005 0.00001 -0.00004 0.00005 -0.00005 0.00004 -0.00001 0.00001 0.00000 0.00002 0.00003 0.00003 -0.00001 -0.00001 -0.00004 -0.00002 0.00001 0.00002 -0.00003 -0.00003 -0.00004 -0.00003 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00008 0.00009 0.00000 0.00004 0.00003 -0.00005 -0.00005 0.00001 -0.00029 0.00009 -0.00020 -0.00005 -0.00004 -0.00001 0.00000 0.00003 0.00002 0.00000 -0.00001 -0.00014 -0.00010 -0.00012 0.00015 0.00019 0.00017 0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000</array>
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                        <array dataType="xsd:double" dictRef="cc:delta.total" size="197">0.00015 -0.00012 0.00008 0.00012 0.00003 -0.00002 -0.00002 0.00001 -0.00005 0.00006 -0.00002 -0.00004 0.00000 -0.00001 0.00004 -0.00005 -0.00001 -0.00002 0.00000 0.00003 0.00000 -0.00005 0.00000 0.00004 -0.00007 0.00002 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00001 -0.00004 0.00002 -0.00002 -0.00001 0.00000 -0.00002 -0.00013 0.00035 -0.00006 0.00001 -0.00002 0.00001 -0.00001 -0.00002 0.00003 0.00000 0.00003 -0.00003 -0.00002 -0.00001 0.00003 -0.00005 -0.00008 0.00013 0.00003 0.00001 -0.00005 0.00001 -0.00001 -0.00001 0.00002 0.00004 -0.00006 0.00003 -0.00007 0.00004 0.00001 0.00006 -0.00007 -0.00012 -0.00021 0.00033 0.00010 0.00009 0.00010 -0.00017 -0.00003 -0.00010 0.00003 0.00003 -0.00006 0.00002 -0.00002 -0.00001 0.00000 -0.00004 0.00004 -0.00001 -0.00002 0.00003 -0.00007 -0.00010 0.00005 -0.00003 0.00016 0.00000 -0.00007 -0.00001 0.00002 -0.00007 0.00009 0.00005 0.00085 0.00076 0.00075 0.00076 0.00067 0.00066 -0.00122 -0.00107 -0.00103 -0.00091 -0.00076 -0.00072 -0.00016 -0.00001 -0.00009 -0.00022 -0.00007 -0.00015 -0.00005 -0.00007 -0.00003 -0.00004 0.00006 0.00009 0.00004 0.00006 0.00007 0.00000 0.00010 0.00003 -0.00002 -0.00007 0.00000 -0.00005 0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00003 -0.00003 -0.00001 0.00001 0.00002 0.00003 -0.00004 -0.00003 -0.00005 -0.00003 0.00002 0.00001 0.00002 0.00001 0.00002 0.00007 -0.00013 -0.00007 0.00002 0.00010 0.00018 0.00026 0.00036 0.00021 0.00020 0.00005 -0.00007 -0.00016 0.00000 -0.00009 0.00004 0.00002 0.00005 0.00003 0.00109 0.00104 0.00126 0.00124 0.00118 0.00140 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00002 0.00001 -0.00001 -0.00001 0.00002 -0.00002 0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="197">2.39715 2.80233 2.79589 2.79485 2.73184 2.76774 2.70246 2.68676 2.73589 2.72911 2.70148 2.73477 2.70016 2.66232 2.70556 2.83174 2.07166 2.64279 2.06759 2.60798 2.07126 2.06757 2.07165 2.91397 2.11081 2.09684 2.64864 2.06760 2.64540 2.07208 2.69204 2.07008 2.06991 2.08567 2.11297 2.08643 2.08701 2.11449 2.08829 1.96152 1.94500 1.95701 2.07932 2.05584 2.14803 2.08958 2.09164 2.10197 2.07920 2.14369 2.06029 2.09220 2.08868 2.10230 2.07290 2.06630 2.14369 2.12132 2.09670 2.06514 2.12541 2.09159 2.06617 2.11125 2.06436 2.10758 2.10130 2.06870 2.11205 2.11277 2.06545 2.10496 2.11082 2.06952 2.10127 2.00126 1.96463 1.88211 1.84959 1.88284 1.87861 2.11829 2.09427 2.07062 2.11158 2.07194 2.09967 2.10003 2.09215 2.09101 2.08749 2.10138 2.09431 1.92066 1.97209 1.90836 1.88446 1.88391 1.89212 1.91069 1.97656 1.91760 1.88471 1.88689 1.88505 -1.05351 1.06266 3.13225 3.01609 -1.15094 0.91865 1.02526 -1.08259 3.09167 -3.05078 1.12456 -0.98438 -3.07912 1.09996 -1.00950 0.98801 -1.11609 3.05763 -3.14103 -0.00173 0.00229 -3.14159 0.00160 -3.14027 3.14136 -0.00050 -0.00311 3.13205 3.14029 -0.00774 0.00120 3.13527 -3.13809 -0.00402 0.00103 -3.14041 3.14032 -0.00112 -0.00078 3.14086 3.14108 -0.00048 -3.14132 0.00040 0.00001 -3.14146 0.00006 3.14137 -3.14157 -0.00026 0.00056 -3.14120 -3.14099 0.00043 -0.00390 -3.13811 3.11265 -0.02155 0.00309 -3.08788 -3.11228 0.07993 0.04151 -3.03889 -3.12620 0.07658 0.00043 3.09013 -3.13482 -0.04512 -0.00019 -3.14149 3.14126 -0.00005 2.21570 0.03762 -1.97045 -0.98565 3.11945 1.11138 0.00039 -3.14133 -3.14133 0.00014 -0.00017 3.14134 -3.14159 -0.00008 -0.00031 3.14137 3.14141 -0.00010</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">0.000098 0.000012 0.006390 0.001145</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">-1.016272e-07</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 2 2 2 3 3 3 4 4 5 5 6 6 7 7 7 8 9 9 10 10 11 12 13 14 14 15 15 16 16 17 17 18 19 19 19 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="39">13 14 19 20 4 5 9 8 10 6 15 12 16 8 11 13 21 11 22 12 23 24 25 14 26 27 17 28 18 29 18 30 31 32 33 34 35 36 37</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="39">1.2684 1.483 1.4795 1.4789 1.4456 1.4646 1.4301 1.4218 1.4478 1.4442 1.4296 1.4472 1.4289 1.4088 1.4317 1.4985 1.0963 1.3985 1.0941 1.3801 1.0961 1.0941 1.0963 1.542 1.117 1.1096 1.4016 1.0941 1.3999 1.0965 1.4246 1.0954 1.0954 1.1037 1.1181 1.1041 1.1044 1.1189 1.1051</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="39">-DE/DX =    0.0001|-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|-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="66">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="66">14 14 19 4 4 5 3 3 8 3 3 6 5 5 12 8 8 11 4 4 7 3 3 11 4 4 12 7 7 9 6 6 10 1 1 7 2 2 2 13 13 26 5 5 17 6 6 18 15 15 18 16 16 17 2 2 2 32 32 33 2 2 2 35 35 36</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="66">2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="66">19 20 20 5 9 9 8 10 10 6 15 15 12 16 16 11 13 13 7 21 21 11 22 22 12 23 23 9 24 24 10 25 25 7 14 14 13 26 27 26 27 27 17 28 28 18 29 29 18 30 30 17 31 31 32 33 34 33 34 34 35 36 37 36 37 37</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="66">112.3941 111.4206 112.1323 119.1355 117.7922 123.0723 119.7242 119.8431 120.4325 119.1295 122.8227 118.0478 119.8753 119.6734 120.4513 118.7715 118.3951 122.8171 121.541 120.1313 118.3265 121.7763 119.8394 118.3833 120.9644 118.2765 120.7591 120.3943 118.5315 121.0095 121.0521 118.3386 120.6093 120.9475 118.5866 120.375 114.658 112.5594 107.8313 105.9836 107.8802 107.6424 121.3674 119.9914 118.6412 120.9833 118.7143 120.3024 120.3228 119.8738 119.8033 119.6053 120.4012 119.9935 110.0492 112.9984 109.3379 107.9731 107.9307 108.4111 109.4786 113.2491 109.8692 107.9904 108.1057 108.0026</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="66">-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|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="91">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="91">19 19 19 20 20 20 14 14 14 20 20 20 14 14 14 19 19 19 5 5 9 9 4 4 9 9 4 4 5 5 3 3 10 10 3 3 8 8 3 3 15 15 3 3 6 6 5 5 16 16 5 5 12 12 11 11 13 13 8 8 13 13 8 8 11 11 3 3 22 22 4 4 23 23 1 1 1 7 7 7 5 5 28 28 6 6 29 29 15 15 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="91">2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="91">14 14 14 14 14 14 19 19 19 19 19 19 20 20 20 20 20 20 4 4 4 4 5 5 5 5 9 9 9 9 8 8 8 8 10 10 10 10 6 6 6 6 15 15 15 15 12 12 12 12 16 16 16 16 8 8 8 8 11 11 11 11 13 13 13 13 11 11 11 11 12 12 12 12 14 14 14 14 14 14 17 17 17 17 18 18 18 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="91">13 26 27 13 26 27 32 33 34 32 33 34 35 36 37 35 36 37 8 10 8 10 6 15 6 15 11 22 11 22 7 21 7 21 12 23 12 23 12 16 12 16 17 28 17 28 10 25 10 25 18 29 18 29 4 21 4 21 9 24 9 24 1 14 1 14 7 24 7 24 6 25 6 25 2 26 27 2 26 27 18 30 18 30 17 31 17 31 16 31 16</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="91">-60.41 60.8419 179.4214 172.7657 -65.9824 52.5971 58.8133 -61.9664 177.1984 -174.7448 64.4756 -56.3597 -176.4113 63.0237 -57.8352 56.6216 -63.9434 175.1977 -179.9648 -0.095 0.133 -179.9972 0.0879 -179.9292 179.9847 -0.0325 -0.1821 179.4531 179.9198 -0.445 0.0696 179.6417 -179.7995 -0.2274 0.0582 -179.9328 179.9271 -0.0639 -0.044 179.9581 179.9724 -0.0256 -179.9839 0.0226 -0.0009 -179.9944 0.0062 179.9889 -179.9958 -0.0132 0.0314 -179.978 -179.9666 0.0241 -0.2248 -179.8044 178.3489 -1.2307 0.1763 -176.9283 -178.3308 4.5646 2.3581 -174.1278 -179.1295 4.3845 0.0284 177.0604 -179.6119 -2.58 -0.0129 -179.9952 179.9778 -0.0044 126.888 2.0958 -112.9706 -56.5442 178.6637 63.5973 0.0223 -179.985 -179.984 0.0086 -0.01 179.9869 -180.0005 -0.0036 -0.0169 179.9862 179.9904</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="91">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </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="3.414425"
                                 y3="2.242417"
                                 z3="-0.507886">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="4.540912"
                                 y3="-0.758772"
                                 z3="-0.237626">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-1.049524"
                                 y3="-0.085654"
                                 z3="-0.029312">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.74787"
                                 y3="1.220903"
                                 z3="-0.485126">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.441709"
                                 y3="-0.460498"
                                 z3="0.188049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-3.461906"
                                 y3="0.489028"
                                 z3="-0.058207">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.626995"
                                 y3="0.68539"
                                 z3="-0.48637">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.602555"
                                 y3="1.595155"
                                 z3="-0.700286">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.020023"
                                 y3="-0.990441"
                                 z3="0.205613">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.8186"
                                 y3="2.165645"
                                 z3="-0.722895">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.330261"
                                 y3="-0.617748"
                                 z3="-0.018877">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.113325"
                                 y3="1.81656"
                                 z3="-0.519562">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.036418"
                                 y3="1.112576"
                                 z3="-0.731059">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.992006"
                                 y3="0.085311"
                                 z3="-1.346364">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.809274"
                                 y3="-1.755654"
                                 z3="0.641723">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.82098"
                                 y3="0.131573"
                                 z3="0.150341">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.135561"
                                 y3="-2.086642"
                                 z3="0.839385">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-5.151597"
                                 y3="-1.134533"
                                 z3="0.591393">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="5.551575"
                                 y3="0.003617"
                                 z3="0.554691">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="5.148516"
                                 y3="-2.005708"
                                 z3="-0.792292">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.834586"
                                 y3="2.610732"
                                 z3="-1.03131">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.204543"
                                 y3="-1.993167"
                                 z3="0.572301">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.548432"
                                 y3="3.163956"
                                 z3="-1.067864">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.150225"
                                 y3="-1.315522"
                                 z3="0.178545">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.92407"
                                 y3="2.522863"
                                 z3="-0.695945">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.771366"
                                 y3="0.624023"
                                 z3="-1.929636">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.441993"
                                 y3="-0.556892"
                                 z3="-2.067546">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.026948"
                                 y3="-2.491497"
                                 z3="0.834819">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-5.598132"
                                 y3="0.869938"
                                 z3="-0.041877">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.41114"
                                 y3="-3.080703"
                                 z3="1.187647">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-6.19237"
                                 y3="-1.411479"
                                 z3="0.752515">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="5.111624"
                                 y3="0.957594"
                                 z3="0.897245">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="6.481943"
                                 y3="0.239145"
                                 z3="0.018235">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="5.803214"
                                 y3="-0.580717"
                                 z3="1.454074">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="5.516389"
                                 y3="-2.621496"
                                 z3="0.045223">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="5.98274"
                                 y3="-1.845983"
                                 z3="-1.490917">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="4.370216"
                                 y3="-2.591619"
                                 z3="-1.306441">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a29" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                           <bond atomRefs2="a18 a31" order="S"/>
                           <bond atomRefs2="a19 a32" order="S"/>
                           <bond atomRefs2="a19 a34" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                           <bond atomRefs2="a20 a35" order="S"/>
                           <bond atomRefs2="a20 a37" order="S"/>
                           <bond atomRefs2="a20 a36" order="S"/>
                        </bondArray>
                        <formula concise="C18H17NO"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">246.19869999999986</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H17NO/c1-19(2)12-18(20)15-9-10-17-14(11-15)8-7-13-5-3-4-6-16(13)17/h3-11H,12H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,20,18,17,16,15,12,10,11,9,8,14,6,4,7,5,3,13,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1/rA:37O1NC3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s5;;s4s7;s3;s4;s7s9;s6s10;s1s7;s2s13;s5;s6;s15;s16s17;s2;s2;s8;s9;s10;s11;s12;s14;s14;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;/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">0.8914026 0.1570461 0.1370883</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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                  <module cmlx:templateRef="l601.grossorbpop">
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                  </module>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">12.0776 -3.1718 -8.9058 -11.9998 -3.7421 -3.7361</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-49.0616 -34.3228 58.6469 -54.2192 -50.8350 19.0176 9.3673 -4.4564 22.1182 18.6370</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-7628.6630 -1404.6181 -441.1926 -241.4826 273.5978 -137.2650 110.0701 345.5640 164.2297 -1653.2181 -1516.1081 -308.1777 17.9387 109.5554 -19.4495</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="-1.64212">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
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                                 y3="-0.836183"
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-1.009157"
                                 y3="-0.141117"
                                 z3="-0.189579">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 y3="1.21918"
                                 z3="-0.557171">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.38867"
                                 y3="-0.473436"
                                 z3="0.173274">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
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                                 x3="-3.390915"
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                                 z3="0.152545">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                           </atom>
                           <atom elementType="C"
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                                 x3="0.049042"
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="C"
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                           </atom>
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                                 z3="-0.222823">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.174401"
                                 y3="-0.029081"
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
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                                 x3="-2.794703"
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
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                                 x3="-4.740515"
                                 y3="0.254616"
                                 z3="0.503555">
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                           <atom elementType="C"
                                 id="a17"
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 x3="-5.108314"
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                                 id="a19"
                                 x3="4.848903"
                                 y3="-0.002834"
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                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="5.403869"
                                 y3="-1.923199"
                                 z3="-0.549492">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.899798"
                                 y3="2.583711"
                                 z3="-1.197883">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.156054"
                                 y3="-2.140332"
                                 z3="0.083743">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.450503"
                                 y3="3.251989"
                                 z3="-0.848067">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.166532"
                                 y3="-1.490934"
                                 z3="-0.506287">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.804151"
                                 y3="2.683926"
                                 z3="-0.230181">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="5.074326"
                                 y3="0.536968"
                                 z3="-1.835186">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.88505"
                                 y3="-0.725521"
                                 z3="-2.306327">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.061458"
                                 y3="-2.602845"
                                 z3="0.577096">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-5.488762"
                                 y3="1.055852"
                                 z3="0.482125">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.408281"
                                 y3="-3.093993"
                                 z3="1.177458">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-6.145709"
                                 y3="-1.27383"
                                 z3="1.136551">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="4.062125"
                                 y3="0.735699"
                                 z3="1.106687">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="5.801868"
                                 y3="0.553443"
                                 z3="0.694308">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.983363"
                                 y3="-0.646048"
                                 z3="1.762158">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="5.528038"
                                 y3="-2.541496"
                                 z3="0.357144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="6.413885"
                                 y3="-1.550867"
                                 z3="-0.854876">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="5.020276"
                                 y3="-2.57193"
                                 z3="-1.357712">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a29" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                           <bond atomRefs2="a18 a31" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                           <bond atomRefs2="a19 a34" order="S"/>
                           <bond atomRefs2="a19 a32" order="S"/>
                           <bond atomRefs2="a20 a36" order="S"/>
                           <bond atomRefs2="a20 a37" order="S"/>
                           <bond atomRefs2="a20 a35" order="S"/>
                        </bondArray>
                        <formula concise="C18H17NO"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">246.19869999999986</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H17NO/c1-19(2)12-18(20)15-9-10-17-14(11-15)8-7-13-5-3-4-6-16(13)17/h3-11H,12H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,20,18,17,16,15,12,10,11,9,8,14,6,4,7,5,3,13,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1/rA:37O1NC3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s5;;s4s7;s3;s4;s7s9;s6s10;s1s7;s2s13;s5;s6;s15;s16s17;s2;s2;s8;s9;s10;s11;s12;s14;s14;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="703">0.000000 3.538210 0.000000 5.120731 5.492904 0.000000 4.246991 5.529060 1.445609 0.000000 6.547393 6.851989 1.464635 2.509314 0.000000 7.118316 7.965967 2.507984 2.871461 1.444151 0.000000 2.410282 3.175521 2.876035 2.470200 4.340253 5.178033 0.000000 2.825261 4.526545 2.479791 1.421767 3.810611 4.293181 1.408846 0.000000 4.866028 4.398672 1.430090 2.462279 2.544858 3.839516 2.455946 2.817525 0.000000 5.133696 6.888769 2.503784 1.447801 2.879267 2.461586 3.789720 2.490550 3.792134 0.000000 3.716787 3.094977 2.471318 2.842019 3.825458 4.978524 1.431700 2.444645 1.398512 4.289811 0.000000 6.483583 7.953169 2.878091 2.461044 2.502413 1.447204 4.930670 3.753338 4.306445 1.380067 5.140703 0.000000 1.268439 2.546579 4.373622 3.822137 5.837261 6.625992 1.498519 2.497668 3.845654 4.985756 2.573090 6.239670 0.000000 2.420419 1.482991 5.345956 5.104803 6.785715 7.764933 2.638207 3.908692 4.455212 6.383383 3.058336 7.562779 1.541989 0.000000 7.615743 7.343116 2.541394 3.838597 1.429571 2.463889 5.273424 5.019694 3.019918 4.307331 4.418206 3.792480 6.752449 7.473088 0.000000 8.547015 9.276868 3.815767 4.300280 2.484013 1.428866 6.579883 5.721953 5.027379 3.760414 6.269997 2.496410 8.040869 9.140031 2.823786 0.000000 8.940566 8.730725 3.822748 4.977147 2.468617 2.839251 6.634284 6.262383 4.421180 5.139168 5.819213 4.286446 8.122951 8.873363 1.401595 2.441207 0.000000 9.359769 9.617998 4.329204 5.168963 2.864964 2.461856 7.203230 6.563745 5.266784 4.922920 6.625686 3.781904 8.698748 9.632174 2.451534 1.399883 1.424577 0.000000 3.700587 1.479478 5.955594 5.846565 7.286715 8.290964 3.692809 4.823304 5.039753 7.088749 3.845982 8.176306 3.029479 2.461682 7.856731 9.600059 9.209234 10.011682 0.000000 4.776458 1.478908 6.665753 6.853060 7.959138 9.167209 4.511885 5.902922 5.428696 8.248814 4.211727 9.265592 3.846704 2.447121 8.273089 10.428822 9.637544 10.643692 2.454521 0.000000 2.463511 5.006934 3.476417 2.188167 4.694704 4.929969 2.156936 1.096278 3.913669 2.722030 3.432607 4.097404 2.665264 4.199580 5.987158 6.335038 7.163310 7.317251 5.155780 6.404632 0.000000 5.823743 4.790022 2.190742 3.460958 2.787675 4.218278 3.437218 3.911382 1.094122 4.687153 2.146556 4.975624 4.717173 5.068978 2.702263 5.189345 4.049988 5.132227 5.499493 5.600078 5.007392 0.000000 4.921284 7.191981 3.484475 2.191114 3.975185 3.461270 4.105878 2.699803 4.651694 1.096063 4.902649 2.157118 5.049484 6.543713 5.403394 4.651377 6.209328 5.898995 7.296918 8.593843 2.468376 5.623255 0.000000 4.042904 2.375926 3.465157 3.935201 4.716670 5.962440 2.177918 3.427733 2.174762 5.382887 1.094136 6.213808 2.783836 2.672269 5.081419 7.195417 6.470548 7.417081 3.364109 3.266354 4.322690 2.482793 5.974536 0.000000 7.253615 8.963323 3.974231 3.460285 3.483576 2.191439 5.905808 4.643993 5.402716 2.155715 6.210844 1.096272 7.140619 8.521208 4.653519 2.704939 4.900200 4.101125 9.127718 10.301223 4.803502 6.056454 2.498827 7.290731 0.000000 2.457158 2.172110 6.338500 5.939969 7.794302 8.695529 3.521145 4.634126 5.534008 7.119734 4.140148 8.370663 2.138710 1.117032 8.545964 10.093589 9.943407 10.653814 2.772500 2.795359 4.692760 6.181189 7.135765 3.785977 9.274310 0.000000 3.077629 2.106705 5.364271 5.266725 6.750669 7.788068 2.923024 4.197629 4.393719 6.574347 3.078163 7.683451 2.158598 1.109587 7.342768 9.124499 8.729046 9.542848 3.401689 2.612990 4.592537 4.903534 6.812873 2.603709 8.663632 1.797284 0.000000 7.542885 6.790046 2.784822 4.217295 2.191922 3.462651 5.137644 5.182195 2.702509 4.976435 4.045729 4.687408 6.548061 7.056425 1.094129 3.917632 2.152137 3.434129 7.389306 7.580384 6.230566 2.021850 6.056686 4.503995 5.624823 8.160695 6.870184 0.000000 9.112435 10.134795 4.685166 4.916372 3.470545 2.179321 7.314302 6.313692 5.982472 4.080187 7.156442 2.704281 8.730349 9.922332 3.920249 1.096500 3.440153 2.170476 10.399154 11.339682 6.780153 6.229934 4.785391 8.128137 2.448657 10.826726 9.940679 5.014130 0.000000 9.775074 9.245806 4.705562 5.955312 3.457532 3.934693 7.414521 7.180394 5.071687 6.211022 6.456805 5.381884 8.878566 9.496547 2.166556 3.431866 1.095442 2.186474 9.764336 10.031520 8.127377 4.493007 7.288531 6.973734 5.977522 10.591493 9.301921 2.471687 4.344208 0.000000 10.443932 10.687506 5.424558 6.236124 3.960287 3.455796 8.298395 7.639836 6.339063 5.892245 7.707491 4.665139 9.793619 10.722202 3.440984 2.170576 2.188454 1.095355 11.070926 11.690046 8.364770 6.142898 6.816650 8.475813 4.797362 11.747315 10.619330 4.331325 2.507443 2.516609 0.000000 3.217168 2.127592 5.307260 5.054647 6.629180 7.515780 3.132969 4.049688 4.602895 6.204569 3.505496 7.304770 2.662421 2.711622 7.328757 8.836384 8.658065 9.344882 1.103711 3.407777 4.327413 5.206822 6.367248 3.339588 8.213471 3.117477 3.716878 6.994613 9.576639 9.296199 10.403796 0.000000 3.810703 2.175245 6.903168 6.641188 8.271087 9.208741 4.430360 5.490037 6.052622 7.811804 4.797941 8.976427 3.453474 2.787435 8.911739 10.548343 10.270051 11.028139 1.118123 2.799856 5.633175 6.567042 7.890372 4.340111 9.882775 2.632095 3.783352 8.473947 11.303794 10.852850 12.094590 1.797215 0.000000 4.760110 2.118894 6.322541 6.403369 7.543290 8.613286 4.433222 5.548781 5.328837 7.659101 4.302291 8.637273 4.014853 3.409897 7.954736 9.846273 9.259907 10.139001 1.104098 2.674259 5.989047 5.609239 7.962575 3.714056 9.606173 3.787966 4.214876 7.406951 10.686456 9.723028 11.164306 1.785370 1.802507 0.000000 5.627076 2.120409 6.985388 7.320950 8.184433 9.447050 5.126273 6.496518 5.691759 8.728920 4.626885 9.660075 4.654773 3.400805 8.358729 10.643442 9.678144 10.753204 2.678451 1.104399 7.078592 5.704785 9.149702 3.626143 10.711664 3.806456 3.618184 7.592930 11.589927 9.985419 11.768212 3.667523 3.125269 2.421458 0.000000 4.956985 2.178439 7.584957 7.627191 8.927650 10.081199 5.200409 6.549048 6.414355 8.977281 5.127935 10.073129 4.258574 2.781653 9.318313 11.380938 10.694608 11.661393 2.799588 1.118938 6.900547 6.662775 9.214993 4.262055 11.078447 2.667299 3.030333 8.659598 12.257878 11.118943 12.719510 3.821896 2.683776 3.116722 1.798628 0.000000 5.101904 2.125868 6.605108 6.897687 7.851120 9.103641 4.624336 6.028643 5.311963 8.316240 4.167507 9.279797 4.092155 2.683231 8.082370 10.330863 9.430066 10.482178 3.407957 1.105086 6.601857 5.390590 8.720594 3.168175 10.332757 3.145814 2.365974 7.341348 11.268793 9.777388 11.514584 4.234587 3.819636 3.666602 1.788709 1.799322 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8262742 0.1601310 0.1390122</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= 227 227 227 227 227 MxSgAt= 37 MxSgA2= 37.</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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= 11935 NPrTT= 61197 LenC2= 10284 LenP2D= 33101.</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= 234 RedAO= T EigKep= 2.71D-04 NBF= 234</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234</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= 227 227 227 227 228 MxSgAt= 37 MxSgA2= 37.</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">-824.682107991466</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-824.786029754958</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.103921763492</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-824.896194497508</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.110164742549</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-823.848244743278</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.047949754230</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-824.843521380554</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.995276637276</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-824.973411007969</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.129889627416</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-824.976554209366</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003143201396</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-824.976969641042</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000415431676</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-824.977049066243</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000079425201</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-824.977054811055</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005744812</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-824.977016373304</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000038437751</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-824.977016394874</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000021570</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-824.977016638559</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000243685</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-824.977016747749</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000109189</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-824.977016759224</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000011475</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-824.977016760058</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000834</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-824.977016760131</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000072</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-824.977016760098</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000032</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">-824.977016760</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.215548696551e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.715182036448e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.670346468853e+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=384675780.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      185700 IEndB=      185700 NGot=   939524096 MDV=   561337137</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   561337137 LenY=   561281940</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=  27495 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">-1.81113809e-01 -1.06113957e+00 -3.32386073e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="37">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="37">8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.022908421 0.074290776 0.013777870</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014503504 0.000131671 -0.012731626</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006928761 -0.011120364 0.004147557</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000758369 0.014612636 -0.004844541</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011608578 -0.006694829 0.001592317</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007341231 0.013489999 -0.004078267</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012034670 -0.001243576 0.002827533</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007149923 0.008680396 -0.000560764</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008512327 -0.005274961 0.002426370</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.019888869 0.004106823 -0.002965516</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009140570 -0.010507112 -0.001222130</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.018808645 -0.007164703 0.003775818</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.019692467 -0.060824140 -0.019135539</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003448501 -0.007792961 -0.001462789</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012093020 -0.000597516 -0.000558502</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000275362 0.009285270 -0.003099418</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008182393 -0.008112678 0.003246334</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009526585 -0.008154741 0.003314337</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013983916 -0.000406163 0.011407797</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011230563 -0.003398038 0.011846085</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001263695 0.001636334 -0.000728254</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002458665 -0.001547534 0.000693002</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000524983 0.003821321 -0.001345388</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001320533 0.001475970 -0.000063907</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003019411 0.003294354 -0.000854866</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003310062 0.001538952 0.002106593</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001065755 -0.000356241 0.005109943</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001194727 -0.002687591 0.000919187</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003230995 0.003531051 -0.000944967</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000536601 -0.004349560 0.001476713</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004471266 -0.000626371 0.000506405</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000591354 -0.001317710 -0.000930552</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006585542 0.000397359 -0.008271257</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001455210 -0.001644993 0.001203987</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001452784 -0.000581846 0.001176374</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007061947 0.004727046 -0.005920016</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001526843 -0.000616330 -0.001835923</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.074290776</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.011621271</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">-824.990204530439</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-824.990222402139</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000017871700</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-824.990290712579</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000068310440</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-824.990286300894</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000004411685</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-824.990291555152</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005254258</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-824.990291608130</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000052978</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-824.990291638836</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000030706</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-824.990291647429</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000008593</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-824.990291647642</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000213</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-824.990291647654</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000012</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-824.990291647647</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000006</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">-824.990291648</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">8.207518455556e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.699773963385e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.663103218228e+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=384675780.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      185700 IEndB=      185700 NGot=   939524096 MDV=   561337137</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   561337137 LenY=   561281940</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=  27495 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="234">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234</array>
                     <array dataType="xsd:string" dictRef="x:label" size="234">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="234">-18.752170 -14.002256 -9.986916 -9.928814 -9.928376 -9.925672 -9.923901 -9.923201 -9.918566 -9.918196 -9.913924 -9.913596 -9.913002 -9.912991 -9.912269 -9.912105 -9.911816 -9.911685 -9.911030 -9.908994 -0.946366 -0.844875 -0.808833 -0.778253 -0.740985 -0.714136 -0.692771 -0.676041 -0.658846 -0.653414 -0.642442 -0.589146 -0.570771 -0.560819 -0.551501 -0.531821 -0.508490 -0.480913 -0.463778 -0.452555 -0.439737 -0.432482 -0.428897 -0.412315 -0.405333 -0.392758 -0.389010 -0.384049 -0.379311 -0.369318 -0.367599 -0.357314 -0.354618 -0.351020 -0.346190 -0.341934 -0.329795 -0.327387 -0.325300 -0.317504 -0.310607 -0.301822 -0.288248 -0.285291 -0.260077 -0.243854 -0.211567 -0.201333 -0.199719 -0.171519 -0.100483 -0.075076 -0.049899 -0.032931 0.000596 0.032911 0.070864 0.087286 0.088512 0.100484 0.101889 0.105050 0.109841 0.122533 0.123996 0.125594 0.132436 0.134299 0.140543 0.143617 0.147964 0.151752 0.166247 0.170835 0.180414 0.182665 0.189032 0.194778 0.196334 0.204701 0.208070 0.215058 0.224944 0.227832 0.231569 0.234665 0.248965 0.250658 0.256701 0.267355 0.276874 0.278561 0.284288 0.290271 0.292469 0.297551 0.309225 0.319434 0.320539 0.322165 0.328324 0.335117 0.339124 0.343518 0.349074 0.356501 0.358144 0.359972 0.363531 0.365866 0.368379 0.376458 0.380857 0.383176 0.389487 0.394624 0.401167 0.409127 0.412224 0.415525 0.419385 0.429832 0.434413 0.440903 0.451524 0.466691 0.478339 0.487617 0.491203 0.498445 0.517491 0.527308 0.536159 0.555906 0.560501 0.577001 0.579094 0.593221 0.601872 0.616581 0.630238 0.632455 0.646631 0.661097 0.667737 0.688865 0.704780 0.727234 0.754750 0.768703 0.792991 0.799152 0.819348 0.839950 0.854464 0.861507 0.882435 0.892606 0.908817 0.930579 0.938007 0.941090 0.953446 0.965211 0.982295 0.989366 1.000030 1.009481 1.014280 1.033995 1.047887 1.073290 1.087969 1.106879 1.127047 1.132280 1.144843 1.148864 1.159323 1.171794 1.192050 1.209090 1.227702 1.242067 1.272692 1.276783 1.337152 1.376131 1.402098 1.432290 1.444201 1.488941 1.546331 1.697163 22.270046 22.449901 22.483515 22.521581 22.548210 22.566092 22.584474 22.590044 22.609572 22.631321 22.654744 22.682303 22.692198 22.751059 22.761039 22.774263 22.779340 22.807140 31.510395 41.551575</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="234">29.117052 22.050323 15.955785 15.956248 15.953390 15.953308 15.953514 15.952991 15.957730 15.953103 15.955306 15.955244 15.957588 15.954433 15.954300 15.953348 15.952513 15.954243 15.953545 15.953338 2.608978 1.773421 1.478594 1.510112 1.538064 1.611319 1.619501 1.635745 1.599417 1.643038 1.422950 1.554584 1.531230 1.417922 1.555815 1.491720 1.504957 1.132747 1.474141 1.258808 1.209635 1.151000 1.376746 1.135123 1.433154 1.319417 1.231831 1.366205 1.637341 1.367159 1.021843 1.219289 1.472890 1.273657 1.199997 1.368664 1.503565 1.212987 1.127585 1.489684 1.454803 1.571196 1.482975 1.087635 1.229161 1.146189 1.313667 2.321254 1.254645 1.686264 1.714479 1.417382 1.549264 1.459566 1.567739 1.630746 1.234900 1.240465 1.590136 1.458913 1.191693 1.206559 1.284731 1.268080 1.204725 1.124908 1.243094 1.188828 1.084977 1.158821 1.771937 1.243482 1.225833 1.324468 1.367100 1.358528 1.401106 1.368235 1.505186 1.298867 1.467539 1.350823 1.381374 1.198148 1.264392 1.504856 1.259481 1.239721 1.318946 1.442643 1.568567 1.832973 1.425375 1.345144 1.429106 1.646421 1.471659 1.649644 1.631989 1.528697 1.489093 1.778943 1.766858 1.560594 1.573179 2.123276 1.752884 1.553900 1.996538 1.679314 1.854825 1.700850 1.985686 1.981057 1.694826 1.929312 1.779711 2.040715 2.167959 2.189342 2.220183 1.697485 1.796165 1.760695 2.051476 1.997628 2.275116 2.007588 1.899426 1.696757 2.115397 2.166482 1.895765 2.210919 2.348770 2.414487 1.980309 1.557584 2.392572 2.986158 2.300162 2.269283 2.666351 3.007050 2.600238 3.075048 2.848606 2.444308 2.227977 2.185430 2.288679 2.438165 2.296058 2.612766 2.645976 2.356339 2.644160 2.461301 2.593788 2.852989 2.966104 2.987559 2.926661 2.899708 2.908543 2.876158 2.756830 2.738383 2.936355 2.708193 2.855417 2.833245 2.837214 2.879480 2.596414 2.762461 2.685027 2.762471 2.726374 2.773292 2.995123 2.586681 2.975410 2.914130 2.792856 2.852440 3.078901 2.904560 2.894522 2.877138 2.871055 3.351241 3.351682 5.129603 57.411753 57.409210 57.409756 57.397555 57.397304 57.402186 57.404747 57.397495 57.405787 57.399556 57.405766 57.403619 57.399333 57.396181 57.406027 57.385073 57.394264 57.378374 80.072391 105.843521</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">8.207518455556D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT3319.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-02-21T06:00:07.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="37">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="37">O N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="37">-0.163870 -0.117255 0.220112 0.422728 0.201101 0.420662 0.336808 -0.627641 -0.371940 -0.481398 -0.405367 -0.471830 0.037778 -0.459280 -0.364854 -0.435465 -0.270124 -0.246243 -0.631401 -0.620951 0.274505 0.223533 0.245553 0.288723 0.240214 0.230251 0.232011 0.224186 0.244818 0.232999 0.233062 0.264348 0.202666 0.227494 0.229561 0.206641 0.227866</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="65">-9.92567 -9.92390 -9.92320 -9.91857 -9.91820 -9.91392 -9.91360 -9.91300 -9.91299 -9.91227 -9.91211 -9.91182 -9.91169 -9.91103 -9.90899 -0.94637 -0.84487 -0.80883 -0.77825 -0.74098 -0.71414 -0.69277 -0.67604 -0.65885 -0.65341 -0.64244 -0.58915 -0.57077 -0.56082 -0.55150 -0.53182 -0.50849 -0.48091 -0.46378 -0.45255 -0.43974 -0.43248 -0.42890 -0.41232 -0.40533 -0.39276 -0.38901 -0.38405 -0.37931 -0.36932 -0.36760 -0.35731 -0.35462 -0.35102 -0.34619 -0.34193 -0.32980 -0.32739 -0.32530 -0.31750 -0.31061 -0.30182 -0.28825 -0.28529 -0.26008 -0.24385 -0.21157 -0.20133 -0.19972 -0.17152</array>
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                               delimiter="|"
                               dictRef="x:label"
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                                dictRef="g:totaloccup"
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               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
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               <property>
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                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-2.98786284e-01 -1.12556725e+00 4.20266721e-01</array>
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               <property dictRef="cc:multipole">
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            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
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                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">9.5176571,-1.158075,-8.3595821,-9.6864665,0.2433275,1.6365595</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C18H17N1O1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.2987863 -1.1255672 0.4202667</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
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                        <array dataType="xsd:double" id="a1.5" size="3">-0.000014348 0.000022129 0.000002732</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000021282 0.000021760 0.000004135</array>
                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000012359 -0.000002479 -0.000008232</array>
                     </property>
                     <property dictRef="cc:force">
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                     </property>
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                        <array dataType="xsd:double" id="a1.10" size="3">-0.000011506 -0.000013828 0.000008358</array>
                     </property>
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                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a29" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a30" order="S"/>
                  <bond atomRefs2="a18 a31" order="S"/>
                  <bond atomRefs2="a19 a33" order="S"/>
                  <bond atomRefs2="a19 a34" order="S"/>
                  <bond atomRefs2="a19 a32" order="S"/>
                  <bond atomRefs2="a20 a36" order="S"/>
                  <bond atomRefs2="a20 a37" order="S"/>
                  <bond atomRefs2="a20 a35" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">246.19869999999986</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C18H17NO/c1-19(2)12-18(20)15-9-10-17-14(11-15)8-7-13-5-3-4-6-16(13)17/h3-11H,12H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,20,18,17,16,15,12,10,11,9,8,14,6,4,7,5,3,13,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1/rA:37O1NC3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s5;;s4s7;s3;s4;s7s9;s6s10;s1s7;s2s13;s5;s6;s15;s16s17;s2;s2;s8;s9;s10;s11;s12;s14;s14;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2026</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000259299</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">21-Feb-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">105</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C18H17NO)]</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="3.29566"
                        y3="2.22121"
                        z3="-1.64212"/>
                  <atom elementType="N"
                        id="a2"
                        x3="4.4389"
                        y3="-0.83618"
                        z3="-0.27674"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-1.00916"
                        y3="-0.14112"
                        z3="-0.18958"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.68627"
                        y3="1.21918"
                        z3="-0.55717"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-2.38867"
                        y3="-0.47344"
                        z3="0.17327"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-3.39092"
                        y3="0.56611"
                        z3="0.15255"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.67528"
                        y3="0.59063"
                        z3="-0.91753"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.64871"
                        y3="1.55549"
                        z3="-0.91235"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.04904"
                        y3="-1.10305"
                        z3="-0.19747"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.72359"
                        y3="2.22916"
                        z3="-0.56417"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.35708"
                        y3="-0.75611"
                        z3="-0.55034"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.02324"
                        y3="1.91455"
                        z3="-0.22282"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.04927"
                        y3="1.01423"
                        z3="-1.33975"/>
                  <atom elementType="C"
                        id="a14"
                        x3="4.1744"
                        y3="-0.02908"
                        z3="-1.49243"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.7947"
                        y3="-1.7912"
                        z3="0.5505"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-4.74052"
                        y3="0.25462"
                        z3="0.50356"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-4.12408"
                        y3="-2.07535"
                        z3="0.89181"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-5.10831"
                        y3="-1.0457"
                        z3="0.86902"/>
                  <atom elementType="C"
                        id="a19"
                        x3="4.8489"
                        y3="-0.00283"
                        z3="0.8749"/>
                  <atom elementType="C"
                        id="a20"
                        x3="5.40387"
                        y3="-1.9232"
                        z3="-0.54949"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.8998"
                        y3="2.58371"
                        z3="-1.19788"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.15605"
                        y3="-2.14033"
                        z3="0.08374"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-1.4505"
                        y3="3.25199"
                        z3="-0.84807"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.16653"
                        y3="-1.49093"
                        z3="-0.50629"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.80415"
                        y3="2.68393"
                        z3="-0.23018"/>
                  <atom elementType="H"
                        id="a26"
                        x3="5.07433"
                        y3="0.53697"
                        z3="-1.83519"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.88505"
                        y3="-0.72552"
                        z3="-2.30633"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.06146"
                        y3="-2.60285"
                        z3="0.5771"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-5.48876"
                        y3="1.05585"
                        z3="0.48213"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-4.40828"
                        y3="-3.09399"
                        z3="1.17746"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-6.14571"
                        y3="-1.27383"
                        z3="1.13655"/>
                  <atom elementType="H"
                        id="a32"
                        x3="4.06212"
                        y3="0.7357"
                        z3="1.10669"/>
                  <atom elementType="H"
                        id="a33"
                        x3="5.80187"
                        y3="0.55344"
                        z3="0.69431"/>
                  <atom elementType="H"
                        id="a34"
                        x3="4.98336"
                        y3="-0.64605"
                        z3="1.76216"/>
                  <atom elementType="H"
                        id="a35"
                        x3="5.52804"
                        y3="-2.5415"
                        z3="0.35714"/>
                  <atom elementType="H"
                        id="a36"
                        x3="6.41389"
                        y3="-1.55087"
                        z3="-0.85488"/>
                  <atom elementType="H"
                        id="a37"
                        x3="5.02028"
                        y3="-2.57193"
                        z3="-1.35771"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a2 a19" order="S"/>
                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a29" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a30" order="S"/>
                  <bond atomRefs2="a18 a31" order="S"/>
                  <bond atomRefs2="a19 a33" order="S"/>
                  <bond atomRefs2="a19 a34" order="S"/>
                  <bond atomRefs2="a19 a32" order="S"/>
                  <bond atomRefs2="a20 a36" order="S"/>
                  <bond atomRefs2="a20 a37" order="S"/>
                  <bond atomRefs2="a20 a35" order="S"/>
               </bondArray>
               <formula concise="C18H17NO"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">246.19869999999986</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/C18H17NO/c1-19(2)12-18(20)15-9-10-17-14(11-15)8-7-13-5-3-4-6-16(13)17/h3-11H,12H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,20,18,17,16,15,12,10,11,9,8,14,6,4,7,5,3,13,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1/rA:37O1NC3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s5;;s4s7;s3;s4;s7s9;s6s10;s1s7;s2s13;s5;s6;s15;s16s17;s2;s2;s8;s9;s10;s11;s12;s14;s14;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5550.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=000259299-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">000259299</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="37">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="37">16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="37">15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="37">0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="37">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000285 0.000057 0.047385 0.016231</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">-3.018486e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1390.9286513091</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">234</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">548</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">234</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">70</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">70</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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="3.295655"
                                 y3="2.221213"
                                 z3="-1.64212">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="4.438896"
                                 y3="-0.836183"
                                 z3="-0.276743">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-1.009157"
                                 y3="-0.141117"
                                 z3="-0.189579">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.686273"
                                 y3="1.21918"
                                 z3="-0.557171">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.38867"
                                 y3="-0.473436"
                                 z3="0.173274">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-3.390915"
                                 y3="0.566106"
                                 z3="0.152545">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.675284"
                                 y3="0.590625"
                                 z3="-0.917526">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.648706"
                                 y3="1.555486"
                                 z3="-0.912347">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.049042"
                                 y3="-1.103047"
                                 z3="-0.197469">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.723588"
                                 y3="2.229158"
                                 z3="-0.564174">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.357076"
                                 y3="-0.756105"
                                 z3="-0.550337">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.023238"
                                 y3="1.914554"
                                 z3="-0.222823">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.049273"
                                 y3="1.014233"
                                 z3="-1.339746">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.174401"
                                 y3="-0.029081"
                                 z3="-1.492428">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.794703"
                                 y3="-1.791204"
                                 z3="0.550499">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.740515"
                                 y3="0.254616"
                                 z3="0.503555">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.124077"
                                 y3="-2.075353"
                                 z3="0.891811">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-5.108314"
                                 y3="-1.045703"
                                 z3="0.869024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.848903"
                                 y3="-0.002834"
                                 z3="0.874898">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="5.403869"
                                 y3="-1.923199"
                                 z3="-0.549492">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.899798"
                                 y3="2.583711"
                                 z3="-1.197883">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.156054"
                                 y3="-2.140332"
                                 z3="0.083743">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.450503"
                                 y3="3.251989"
                                 z3="-0.848067">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.166532"
                                 y3="-1.490934"
                                 z3="-0.506287">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.804151"
                                 y3="2.683926"
                                 z3="-0.230181">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="5.074326"
                                 y3="0.536968"
                                 z3="-1.835186">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.88505"
                                 y3="-0.725521"
                                 z3="-2.306327">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.061458"
                                 y3="-2.602845"
                                 z3="0.577096">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-5.488762"
                                 y3="1.055852"
                                 z3="0.482125">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.408281"
                                 y3="-3.093993"
                                 z3="1.177458">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-6.145709"
                                 y3="-1.27383"
                                 z3="1.136551">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="4.062125"
                                 y3="0.735699"
                                 z3="1.106687">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="5.801868"
                                 y3="0.553443"
                                 z3="0.694308">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.983363"
                                 y3="-0.646048"
                                 z3="1.762158">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="5.528038"
                                 y3="-2.541496"
                                 z3="0.357144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="6.413885"
                                 y3="-1.550867"
                                 z3="-0.854876">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="5.020276"
                                 y3="-2.57193"
                                 z3="-1.357712">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a29" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                           <bond atomRefs2="a18 a31" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                           <bond atomRefs2="a19 a34" order="S"/>
                           <bond atomRefs2="a19 a32" order="S"/>
                           <bond atomRefs2="a20 a36" order="S"/>
                           <bond atomRefs2="a20 a37" order="S"/>
                           <bond atomRefs2="a20 a35" order="S"/>
                        </bondArray>
                        <formula concise="C18H17NO"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">246.19869999999986</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H17NO/c1-19(2)12-18(20)15-9-10-17-14(11-15)8-7-13-5-3-4-6-16(13)17/h3-11H,12H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,20,18,17,16,15,12,10,11,9,8,14,6,4,7,5,3,13,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1/rA:37O1NC3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s5;;s4s7;s3;s4;s7s9;s6s10;s1s7;s2s13;s5;s6;s15;s16s17;s2;s2;s8;s9;s10;s11;s12;s14;s14;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="703">0.000000 3.538209 0.000000 5.120731 5.492904 0.000000 4.246991 5.529061 1.445609 0.000000 6.547392 6.851989 1.464635 2.509314 0.000000 7.118316 7.965968 2.507984 2.871461 1.444151 0.000000 2.410281 3.175521 2.876035 2.470200 4.340253 5.178033 0.000000 2.825261 4.526545 2.479791 1.421767 3.810610 4.293181 1.408846 0.000000 4.866027 4.398672 1.430090 2.462278 2.544858 3.839516 2.455946 2.817525 0.000000 5.133696 6.888769 2.503784 1.447801 2.879267 2.461586 3.789720 2.490550 3.792134 0.000000 3.716786 3.094977 2.471319 2.842019 3.825458 4.978524 1.431700 2.444646 1.398513 4.289811 0.000000 6.483583 7.953170 2.878092 2.461044 2.502412 1.447204 4.930670 3.753338 4.306444 1.380067 5.140704 0.000000 1.268438 2.546579 4.373622 3.822137 5.837261 6.625992 1.498519 2.497668 3.845654 4.985755 2.573090 6.239670 0.000000 2.420418 1.482991 5.345956 5.104803 6.785714 7.764933 2.638207 3.908692 4.455211 6.383383 3.058336 7.562779 1.541989 0.000000 7.615742 7.343116 2.541393 3.838596 1.429571 2.463889 5.273423 5.019693 3.019918 4.307330 4.418205 3.792479 6.752448 7.473088 0.000000 8.547014 9.276869 3.815766 4.300279 2.484013 1.428865 6.579882 5.721953 5.027379 3.760414 6.269997 2.496409 8.040869 9.140031 2.823786 0.000000 8.940565 8.730725 3.822748 4.977147 2.468617 2.839251 6.634284 6.262383 4.421180 5.139169 5.819213 4.286445 8.122951 8.873362 1.401595 2.441208 0.000000 9.359769 9.617999 4.329204 5.168963 2.864964 2.461855 7.203231 6.563745 5.266784 4.922920 6.625686 3.781903 8.698749 9.632174 2.451535 1.399883 1.424577 0.000000 3.700587 1.479477 5.955594 5.846564 7.286714 8.290964 3.692809 4.823304 5.039752 7.088748 3.845981 8.176306 3.029479 2.461681 7.856731 9.600058 9.209234 10.011682 0.000000 4.776458 1.478908 6.665752 6.853060 7.959137 9.167209 4.511885 5.902922 5.428696 8.248814 4.211727 9.265592 3.846704 2.447121 8.273088 10.428821 9.637544 10.643692 2.454522 0.000000 2.463510 5.006934 3.476417 2.188168 4.694704 4.929970 2.156935 1.096278 3.913668 2.722030 3.432607 4.097405 2.665263 4.199579 5.987158 6.335038 7.163311 7.317251 5.155780 6.404631 0.000000 5.823742 4.790023 2.190742 3.460957 2.787675 4.218278 3.437218 3.911381 1.094123 4.687153 2.146556 4.975623 4.717173 5.068978 2.702262 5.189345 4.049988 5.132227 5.499493 5.600078 5.007392 0.000000 4.921284 7.191980 3.484474 2.191114 3.975184 3.461270 4.105877 2.699802 4.651693 1.096063 4.902648 2.157118 5.049484 6.543712 5.403393 4.651377 6.209327 5.898995 7.296917 8.593843 2.468376 5.623255 0.000000 4.042904 2.375927 3.465157 3.935201 4.716669 5.962440 2.177919 3.427733 2.174762 5.382887 1.094136 6.213808 2.783837 2.672270 5.081418 7.195417 6.470548 7.417081 3.364109 3.266354 4.322690 2.482793 5.974535 0.000000 7.253614 8.963323 3.974230 3.460284 3.483575 2.191439 5.905807 4.643992 5.402715 2.155715 6.210844 1.096272 7.140618 8.521207 4.653519 2.704939 4.900200 4.101125 9.127717 10.301223 4.803501 6.056453 2.498827 7.290730 0.000000 2.457158 2.172109 6.338500 5.939969 7.794302 8.695529 3.521145 4.634126 5.534008 7.119734 4.140148 8.370663 2.138710 1.117032 8.545964 10.093589 9.943407 10.653814 2.772500 2.795359 4.692760 6.181189 7.135765 3.785977 9.274310 0.000000 3.077629 2.106704 5.364272 5.266726 6.750669 7.788069 2.923025 4.197630 4.393719 6.574348 3.078163 7.683452 2.158598 1.109587 7.342768 9.124499 8.729046 9.542849 3.401688 2.612989 4.592537 4.903534 6.812873 2.603710 8.663632 1.797284 0.000000 7.542885 6.790047 2.784822 4.217294 2.191922 3.462651 5.137644 5.182195 2.702509 4.976435 4.045730 4.687407 6.548061 7.056425 1.094128 3.917632 2.152136 3.434129 7.389305 7.580384 6.230566 2.021851 6.056685 4.503994 5.624822 8.160695 6.870184 0.000000 9.112435 10.134795 4.685166 4.916372 3.470545 2.179320 7.314302 6.313691 5.982472 4.080187 7.156442 2.704280 8.730349 9.922331 3.920250 1.096500 3.440153 2.170476 10.399154 11.339682 6.780153 6.229934 4.785391 8.128137 2.448657 10.826726 9.940679 5.014130 0.000000 9.775074 9.245807 4.705562 5.955312 3.457533 3.934692 7.414522 7.180394 5.071688 6.211022 6.456805 5.381884 8.878567 9.496547 2.166557 3.431866 1.095442 2.186474 9.764336 10.031520 8.127378 4.493007 7.288531 6.973734 5.977522 10.591494 9.301922 2.471687 4.344208 0.000000 10.443931 10.687507 5.424558 6.236123 3.960287 3.455795 8.298395 7.639836 6.339063 5.892244 7.707491 4.665138 9.793619 10.722201 3.440984 2.170576 2.188454 1.095354 11.070925 11.690046 8.364770 6.142898 6.816649 8.475813 4.797362 11.747314 10.619330 4.331325 2.507443 2.516609 0.000000 3.217168 2.127592 5.307260 5.054647 6.629180 7.515780 3.132969 4.049689 4.602895 6.204569 3.505495 7.304770 2.662421 2.711622 7.328757 8.836384 8.658065 9.344882 1.103710 3.407777 4.327413 5.206823 6.367248 3.339589 8.213471 3.117477 3.716878 6.994613 9.576639 9.296200 10.403796 0.000000 3.810703 2.175246 6.903168 6.641188 8.271086 9.208742 4.430360 5.490037 6.052622 7.811804 4.797941 8.976427 3.453474 2.787436 8.911739 10.548342 10.270052 11.028140 1.118123 2.799857 5.633175 6.567043 7.890371 4.340112 9.882775 2.632096 3.783352 8.473948 11.303794 10.852851 12.094590 1.797214 0.000000 4.760111 2.118894 6.322541 6.403369 7.543290 8.613286 4.433222 5.548782 5.328838 7.659101 4.302290 8.637273 4.014853 3.409897 7.954735 9.846272 9.259907 10.139002 1.104099 2.674260 5.989047 5.609240 7.962575 3.714056 9.606172 3.787966 4.214876 7.406951 10.686456 9.723029 11.164306 1.785370 1.802507 0.000000 5.627076 2.120409 6.985388 7.320951 8.184433 9.447051 5.126273 6.496518 5.691760 8.728920 4.626885 9.660076 4.654774 3.400806 8.358728 10.643442 9.678145 10.753204 2.678451 1.104399 7.078592 5.704786 9.149701 3.626143 10.711664 3.806456 3.618184 7.592930 11.589927 9.985420 11.768212 3.667523 3.125270 2.421458 0.000000 4.956985 2.178438 7.584957 7.627190 8.927649 10.081199 5.200409 6.549047 6.414355 8.977280 5.127934 10.073129 4.258574 2.781653 9.318312 11.380938 10.694608 11.661393 2.799588 1.118938 6.900547 6.662775 9.214992 4.262055 11.078446 2.667298 3.030332 8.659598 12.257878 11.118943 12.719510 3.821896 2.683777 3.116722 1.798628 0.000000 5.101904 2.125868 6.605108 6.897687 7.851119 9.103641 4.624337 6.028643 5.311963 8.316240 4.167506 9.279797 4.092156 2.683232 8.082370 10.330862 9.430065 10.482178 3.407957 1.105086 6.601857 5.390590 8.720594 3.168175 10.332757 3.145815 2.365974 7.341348 11.268792 9.777388 11.514583 4.234587 3.819637 3.666602 1.788709 1.799322 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C18H17NO</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="3.244974"
                                 y3="2.349627"
                                 z3="-0.261095">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="4.174806"
                                 y3="-1.028949"
                                 z3="0.228358">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-1.232701"
                                 y3="-0.131039"
                                 z3="-0.124673">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.852456"
                                 y3="1.259497"
                                 z3="-0.01693">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.65042"
                                 y3="-0.490652"
                                 z3="-0.047841">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-3.631805"
                                 y3="0.553494"
                                 z3="0.131643">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.529698"
                                 y3="0.656338"
                                 z3="-0.268781">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.520153"
                                 y3="1.62273"
                                 z3="-0.090589">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.191421"
                                 y3="-1.095345"
                                 z3="-0.300766">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.870659"
                                 y3="2.27304"
                                 z3="0.162294">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.154272"
                                 y3="-0.721387"
                                 z3="-0.372194">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.206255"
                                 y3="1.932945"
                                 z3="0.233743">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.95041"
                                 y3="1.121078"
                                 z3="-0.37439">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.075824"
                                 y3="0.119879"
                                 z3="-0.704196">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.113953"
                                 y3="-1.839611"
                                 z3="-0.143356">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-5.018144"
                                 y3="0.21585"
                                 z3="0.207227">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.478732"
                                 y3="-2.14927"
                                 z3="-0.066154">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-5.442088"
                                 y3="-1.114785"
                                 z3="0.1105">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.44194"
                                 y3="-0.603838"
                                 z3="1.620038">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="5.156343"
                                 y3="-2.027705"
                                 z3="-0.247288">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.815528"
                                 y3="2.675797"
                                 z3="-0.015564">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.440713"
                                 y3="-2.157945"
                                 z3="-0.377176">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.553736"
                                 y3="3.319415"
                                 z3="0.239835">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.944383"
                                 y3="-1.473233"
                                 z3="-0.459286">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.972427"
                                 y3="2.705197"
                                 z3="0.369464">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="5.017581"
                                 y3="0.719024"
                                 z3="-0.747541">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.886417"
                                 y3="-0.282899"
                                 z3="-1.720601">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.397921"
                                 y3="-2.655622"
                                 z3="-0.279519">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-5.749815"
                                 y3="1.021116"
                                 z3="0.343299">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.806867"
                                 y3="-3.19165"
                                 z3="-0.142078">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-6.507323"
                                 y3="-1.362869"
                                 z3="0.169903">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.639043"
                                 y3="0.066991"
                                 z3="1.971494">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="5.415444"
                                 y3="-0.065612"
                                 z3="1.733181">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.455569"
                                 y3="-1.491031"
                                 z3="2.277106">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="5.157524"
                                 y3="-2.896544"
                                 z3="0.434486">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="6.200648"
                                 y3="-1.629576"
                                 z3="-0.301549">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="4.873202"
                                 y3="-2.382243"
                                 z3="-1.254933">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a29" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                           <bond atomRefs2="a18 a31" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                           <bond atomRefs2="a19 a34" order="S"/>
                           <bond atomRefs2="a19 a32" order="S"/>
                           <bond atomRefs2="a20 a36" order="S"/>
                           <bond atomRefs2="a20 a37" order="S"/>
                           <bond atomRefs2="a20 a35" order="S"/>
                        </bondArray>
                        <formula concise="C18H17NO"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">246.19869999999986</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H17NO/c1-19(2)12-18(20)15-9-10-17-14(11-15)8-7-13-5-3-4-6-16(13)17/h3-11H,12H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,20,18,17,16,15,12,10,11,9,8,14,6,4,7,5,3,13,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1/rA:37O1NC3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s5;;s4s7;s3;s4;s7s9;s6s10;s1s7;s2s13;s5;s6;s15;s16s17;s2;s2;s8;s9;s10;s11;s12;s14;s14;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8262743 0.1601310 0.1390122</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= 11935 NPrTT= 61197 LenC2= 10284 LenP2D= 33101.</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= 234 RedAO= T EigKep= 2.71D-04 NBF= 234</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234</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= 227 227 227 227 227 MxSgAt= 37 MxSgA2= 37.</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">-824.706007874382</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-824.802335299230</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.096327424849</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-824.873672251487</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.071336952256</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-822.489119366722</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">2.384552884765</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-824.683710730458</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.194591363736</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-824.968650017457</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.284939286999</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-824.986147458603</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.017497441146</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-824.989803767574</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003656308971</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-824.990167535715</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000363768141</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-824.990191433618</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000023897903</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-824.990193500124</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002066506</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-824.990321072164</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000127572039</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-824.990321311325</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000239161</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-824.990321213571</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000097753</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-824.990321472758</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000259187</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-824.990321476975</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004216</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-824.990321477308</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000333</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-824.990321477389</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000082</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-824.990321477354</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000035</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">-824.990321477</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.207517145751e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.699773887835e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.663103200473e+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=384676168.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      186088 IEndB=      186088 NGot=   939524096 MDV=   561336749</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   561336749 LenY=   561281552</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=  27495 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=    37.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     38 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=1111111111111111111111111111111111111</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= 939523488 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=384501065.</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= 27495 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 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">111 vectors produced by pass 0 Test12= 1.15D-14 1.00D-09 XBig12= 1.10D+03 2.20D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 111 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">111 vectors produced by pass 1 Test12= 1.15D-14 1.00D-09 XBig12= 2.05D+02 1.96D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">111 vectors produced by pass 2 Test12= 1.15D-14 1.00D-09 XBig12= 1.11D+00 9.53D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">111 vectors produced by pass 3 Test12= 1.15D-14 1.00D-09 XBig12= 6.37D-04 1.94D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">77 vectors produced by pass 4 Test12= 1.15D-14 1.00D-09 XBig12= 9.69D-08 2.80D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">13 vectors produced by pass 5 Test12= 1.15D-14 1.00D-09 XBig12= 6.68D-12 2.72D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 1.15D-14 1.00D-09 XBig12= 2.36D-15 3.73D-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 536 with 114 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 228.08 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">366.328 23.449 215.742 -12.449 7.568 102.180</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">692.203 77.963 488.266 -33.812 25.847 160.758</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">PT2960.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-02-21T06:12:40.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="70">-18.75217 -14.00224 -9.98692 -9.92881 -9.92838 -9.92567 -9.92390 -9.92321 -9.91856 -9.91821 -9.91392 -9.91360 -9.91300 -9.91299 -9.91227 -9.91211 -9.91182 -9.91169 -9.91104 -9.90901 -0.94637 -0.84487 -0.80884 -0.77826 -0.74099 -0.71414 -0.69277 -0.67604 -0.65885 -0.65341 -0.64244 -0.58915 -0.57077 -0.56082 -0.55150 -0.53182 -0.50849 -0.48092 -0.46378 -0.45256 -0.43974 -0.43248 -0.42890 -0.41231 -0.40533 -0.39276 -0.38901 -0.38405 -0.37931 -0.36932 -0.36760 -0.35731 -0.35462 -0.35102 -0.34619 -0.34194 -0.32979 -0.32738 -0.32530 -0.31751 -0.31061 -0.30182 -0.28825 -0.28529 -0.26008 -0.24386 -0.21157 -0.20133 -0.19972 -0.17151</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="164">-0.10049 -0.07508 -0.04990 -0.03293 0.00059 0.03291 0.07087 0.08729 0.08851 0.10049 0.10189 0.10505 0.10984 0.12254 0.12400 0.12559 0.13244 0.13431 0.14054 0.14361 0.14796 0.15175 0.16625 0.17083 0.18043 0.18267 0.18903 0.19478 0.19634 0.20471 0.20807 0.21507 0.22494 0.22783 0.23156 0.23467 0.24896 0.25068 0.25673 0.26737 0.27687 0.27857 0.28428 0.29025 0.29250 0.29754 0.30922 0.31944 0.32054 0.32216 0.32831 0.33511 0.33912 0.34349 0.34906 0.35649 0.35815 0.35997 0.36352 0.36587 0.36836 0.37646 0.38087 0.38318 0.38946 0.39462 0.40116 0.40910 0.41223 0.41552 0.41938 0.42982 0.43443 0.44088 0.45153 0.46666 0.47834 0.48760 0.49119 0.49844 0.51747 0.52731 0.53617 0.55588 0.56049 0.57698 0.57909 0.59323 0.60184 0.61657 0.63024 0.63244 0.64662 0.66109 0.66773 0.68884 0.70477 0.72721 0.75477 0.76869 0.79298 0.79915 0.81934 0.83995 0.85444 0.86153 0.88245 0.89262 0.90884 0.93059 0.93803 0.94109 0.95346 0.96522 0.98232 0.98940 1.00001 1.00951 1.01426 1.03400 1.04788 1.07329 1.08801 1.10687 1.12705 1.13228 1.14484 1.14889 1.15932 1.17182 1.19207 1.20908 1.22768 1.24209 1.27271 1.27679 1.33715 1.37613 1.40210 1.43228 1.44419 1.48895 1.54634 1.69716 22.27004 22.44990 22.48351 22.52158 22.54821 22.56609 22.58447 22.59004 22.60957 22.63132 22.65474 22.68230 22.69220 22.75106 22.76103 22.77426 22.77933 22.80714 31.51041 41.55157</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="37">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="37">O N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="37">-0.215181 -0.112586 0.228851 0.412042 0.209295 0.422153 0.287314 -0.599543 -0.390921 -0.479867 -0.349639 -0.473684 0.075144 -0.467811 -0.369921 -0.431147 -0.258213 -0.246083 -0.616893 -0.605892 0.287028 0.223685 0.244996 0.290734 0.237302 0.228257 0.227961 0.225999 0.241302 0.229222 0.230835 0.245254 0.199026 0.221997 0.227571 0.196962 0.224451</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="20">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="20">O N C C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="20">-0.215181 -0.112586 0.228851 0.412042 0.209295 0.422153 0.287314 -0.312514 -0.167236 -0.234871 -0.058905 -0.236381 0.075144 -0.011593 -0.143922 -0.189845 -0.028992 -0.015248 0.049385 0.043092</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">-3.61121994e-01 -1.18416071e+00 1.66904881e-02</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.66327527e+02 2.34492464e+01 2.15741822e+02 -1.24487744e+01 7.56844807e+00 1.02179705e+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">-1.1369 -0.0006 0.0006 0.0011 9.5402 10.8824 24.7352 41.5072 59.0582</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="105">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
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                     </module>
                  </module>
                  <table id="l716.forcematrix"/>
               </property>
               <property dictRef="cc:thermochemistry">
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                        <array dataType="xsd:integer" dictRef="x:elementType" size="37">8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:atomicmass" size="37">15.99491 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783</array>
                     </list>
                     <scalar cmlx:templateRef="molmass"
                             dataType="xsd:double"
                             dictRef="cc:molmass">263.13101</scalar>
                     <matrix cols="3"
                             dataType="xsd:double"
                             dictRef="cc:moi.eigenvectors"
                             rows="3">0.99992 -0.01262 0.00201 0.01261 0.9999 0.00664 -0.0021 -0.00661 0.99998</matrix>
                     <scalar dataType="xsd:string" dictRef="g:top">asymmetric</scalar>
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                     <array cmlx:templateRef="rottemp"
                            dataType="xsd:double"
                            dictRef="cc:rottemp"
                            size="3">0.03965 0.00769 0.00667</array>
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.82627 0.16013 0.13901</array>
                     <scalar dataType="xsd:double" dictRef="cc:zpe" units="u:jmol-1">786250.5</scalar>
                     <array dataType="xsd:double" dictRef="cc:vibtemp" size="105">35.46 59.64 84.96 98.24 147.47 169.72 207.10 234.18 315.48 332.79 335.87 349.49 392.13 416.24 494.18 503.32 571.44 586.03 614.72 637.12 663.64 699.87 730.76 766.15 775.62 790.76 823.41 888.27 941.13 989.31 1025.23 1057.77 1089.72 1094.27 1150.79 1189.87 1203.66 1223.93 1238.04 1282.36 1288.32 1366.07 1381.77 1403.00 1412.69 1423.94 1429.72 1433.72 1481.92 1487.65 1497.34 1537.22 1568.48 1588.57 1626.84 1659.09 1663.09 1683.92 1695.51 1734.19 1773.35 1795.44 1807.69 1813.56 1841.40 1864.23 1892.83 1931.30 1978.85 2015.61 2021.20 2044.09 2054.75 2073.79 2084.31 2092.84 2099.45 2100.65 2118.56 2122.39 2137.99 2148.15 2203.09 2247.36 2271.07 2312.89 2337.99 2344.53 4123.78 4143.33 4165.20 4310.16 4345.70 4362.46 4429.13 4442.68 4492.74 4494.79 4509.69 4514.53 4520.37 4528.85 4535.02 4549.59 4557.60</array>
                  </list>
               </property>
               <property dictRef="cc:zeropoint">
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                             dictRef="cc:zpe.correction"
                             units="nonsi:hartree">0.299467</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrener"
                             units="nonsi:hartree">0.316695</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrenthalpy"
                             units="nonsi:hartree">0.317640</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrgfe"
                             units="nonsi:hartree">0.253642</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectzpe"
                             units="nonsi:hartree">-824.690854</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermal"
                             units="nonsi:hartree">-824.673626</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalent"
                             units="nonsi:hartree">-824.672682</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalfe"
                             units="nonsi:hartree">-824.736680</scalar>
                  </list>
               </property>
               <property>
                  <module cmlx:templateRef="l716.thermoprops">
                     <list cmlx:templateRef="total">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.total">198.729</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.total">68.189</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.total">134.695</scalar>
                     </list>
                     <list cmlx:templateRef="elect">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.elect">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.elect">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.elect">0.000</scalar>
                     </list>
                     <list cmlx:templateRef="trans">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.trans">0.889</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.trans">2.981</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.trans">42.602</scalar>
                     </list>
                     <list cmlx:templateRef="rot">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.rot">0.889</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.rot">2.981</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.rot">34.124</scalar>
                     </list>
                     <list cmlx:templateRef="vib">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">196.952</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.vib">62.227</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.vob">57.970</scalar>
                     </list>
                     <list cmlx:templateRef="vibn">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">1</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.593</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.985</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">6.219</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">2</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.981</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">5.188</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">3</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.596</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.974</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">4.489</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">4</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.598</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.969</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">4.202</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">5</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.605</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.947</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.406</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">6</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.608</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.934</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.134</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">7</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.616</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.909</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.751</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">8</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.623</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.888</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.517</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">9</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.647</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.812</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.965</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">10</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.653</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.793</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.869</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">11</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.654</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.790</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.852</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">12</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.659</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.774</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.781</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">13</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.676</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.724</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.580</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">14</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.686</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.694</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.478</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">15</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.722</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.589</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.196</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">16</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.727</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.576</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.167</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">17</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.764</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.476</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.973</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">18</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.772</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.454</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.936</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">19</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.789</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.411</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.868</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">20</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.802</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.377</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.818</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">21</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.819</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.336</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.762</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">22</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.842</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.280</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.693</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">23</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.863</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.232</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">24</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.178</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">25</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">26</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.141</scalar>
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                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">27</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.928</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.091</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">28</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">0.995</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.421</scalar>
                        </list>
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                        <scalar dataType="xsd:double" dictRef="cc:lnq.vibv0">13.924543</scalar>
                     </list>
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                        <scalar dataType="xsd:double" dictRef="cc:q.elect">0.100000e+01</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.elect">0.000000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.elect">0.000000</scalar>
                     </list>
                     <list cmlx:templateRef="trans">
                        <scalar dataType="xsd:double" dictRef="cc:q.trans">0.167770e+09</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.trans">8.224713</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.trans">18.938102</scalar>
                     </list>
                     <list cmlx:templateRef="rot">
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                        <scalar dataType="xsd:double" dictRef="cc:logq.rot">6.806142</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.rot">15.671722</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.9179 -3.0098 0.0424</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.1470</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-98.7489 -113.1434 -120.8675</array>
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