<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:compchem="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        convention="convention:compchem"
        id="gaussian.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2033</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000288613</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">14-Apr-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-0.23967"
                        y3="3.6269"
                        z3="0.5851"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-2.03126"
                        y3="1.00701"
                        z3="0.55051"/>
                  <atom elementType="N"
                        id="a3"
                        x3="3.9036"
                        y3="-2.03233"
                        z3="-0.79261"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.00571"
                        y3="0.07866"
                        z3="1.57331"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.76616"
                        y3="1.41092"
                        z3="1.2609"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.48365"
                        y3="0.14185"
                        z3="1.22219"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.67015"
                        y3="0.59192"
                        z3="-0.23495"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.76086"
                        y3="-0.95599"
                        z3="0.77138"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.20373"
                        y3="2.04396"
                        z3="-0.40373"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.05151"
                        y3="2.4546"
                        z3="0.4828"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.8815"
                        y3="-0.3512"
                        z3="0.13201"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.14559"
                        y3="0.46004"
                        z3="-0.6821"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.51109"
                        y3="-2.30703"
                        z3="0.6133"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.60575"
                        y3="1.97505"
                        z3="-0.41048"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.73367"
                        y3="-1.09473"
                        z3="-0.68259"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.37429"
                        y3="-3.06379"
                        z3="-0.20132"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.4628"
                        y3="-2.4642"
                        z3="-0.8352"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.56576"
                        y3="-0.92826"
                        z3="-0.74473"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.11505"
                        y3="-0.14832"
                        z3="2.66209"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.09287"
                        y3="1.89929"
                        z3="2.21903"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.01248"
                        y3="0.82356"
                        z3="1.91471"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.94045"
                        y3="-0.85662"
                        z3="1.37858"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.0430"
                        y3="-0.06714"
                        z3="-0.89202"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.91379"
                        y3="2.23547"
                        z3="-1.45976"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.03788"
                        y3="2.75673"
                        z3="-0.21582"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.81483"
                        y3="1.02368"
                        z3="0.00965"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.28369"
                        y3="0.93406"
                        z3="-1.68292"/>
                  <atom elementType="H"
                        id="a28"
                        x3="0.33721"
                        y3="-2.78354"
                        z3="1.10062"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-3.66674"
                        y3="1.71447"
                        z3="-0.57424"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-2.09969"
                        y3="2.00264"
                        z3="-1.38728"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-2.58389"
                        y3="2.99217"
                        z3="0.02541"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-3.58784"
                        y3="-0.6411"
                        z3="-1.17347"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-1.18457"
                        y3="-4.12634"
                        z3="-0.33549"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-3.12021"
                        y3="-3.0657"
                        z3="-1.46299"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a28" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
                  <bond atomRefs2="a17 a34" order="S"/>
               </bondArray>
               <formula concise="C15H16N2O"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">224.17329999999987</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/C15H16N2O/c1-17-13-5-3-2-4-11(13)12-8-10(6-7-16)9-14(18)15(12)17/h2-5,10,12,15H,6,8-9H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,16,17,13,15,12,18,6,9,7,8,4,11,10,5,3,2,1/CRV:2.3,3.3,4.3,5.3,7.2,11.3,13.3,14.3,16.1,18.1/rA:34O1NN1CCCCC3CC3C3CC3CC3C3C3C2HHHHHHHHHHHHHHHH/rB:;;;s2s4;s4;s6;s4;s7;s1s5s9;s2s8;s7;s8;s2;s11;s13;s15s16;s3s12;s4;s5;s6;s6;s7;s9;s9;s12;s12;s13;s14;s14;s14;s15;s16;s17;/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-8664.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=000288613.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">000288613</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">16 14 14 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="34">15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">0 2 2 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="34">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="36">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="36">1 2 2 2 3 4 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 9 11 12 12 12 13 13 14 14 14 15 15 16 16 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="36">10 5 11 14 18 5 6 8 19 10 20 7 21 22 9 12 23 11 13 10 24 25 15 18 26 27 16 28 29 30 31 17 32 17 33 34</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="36">1.2122 1.5061 1.4291 1.4801 1.1556 1.5655 1.5315 1.5112 1.1176 1.5373 1.1239 1.5364 1.1063 1.1091 1.5344 1.5473 1.1222 1.4249 1.383 1.5107 1.1117 1.1132 1.3938 1.4518 1.1154 1.116 1.4076 1.0882 1.1047 1.1005 1.1068 1.4043 1.0846 1.3951 1.0877 1.09</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="36">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">5 5 11 5 5 5 6 6 8 2 2 2 4 4 10 4 4 4 7 7 21 6 6 6 9 9 12 4 4 11 7 7 7 10 10 24 1 1 5 2 2 8 7 7 7 18 18 26 8 8 16 2 2 2 29 29 30 11 11 17 13 13 17 15 15 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="66">2 2 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="66">11 14 14 6 8 19 8 19 19 4 10 20 10 20 20 7 21 22 21 22 22 9 12 23 12 23 23 11 13 13 10 24 25 24 25 25 5 9 9 8 15 15 18 26 27 26 27 27 16 28 28 29 30 31 30 31 31 17 32 32 17 33 33 16 34 34</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="66">107.7576 117.1865 118.1737 113.0496 103.5335 108.6473 113.112 109.0801 109.2105 105.8981 112.9616 105.9295 114.8594 109.929 106.9238 110.3388 110.2893 109.3337 110.8018 110.3317 105.6398 110.1589 111.3982 108.386 109.7987 108.7518 108.2776 109.9076 129.7342 120.3562 115.1206 110.2902 111.0739 108.1616 107.363 104.21 119.0822 119.7086 121.2092 110.7565 127.886 121.1094 111.7111 110.4774 109.9352 109.6529 109.3697 105.5037 118.7242 121.1564 120.1184 108.346 114.4701 109.7358 108.4211 107.1047 108.5084 117.7631 121.5281 120.7027 120.6883 119.3162 119.9954 121.3495 118.9733 119.6772</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="lll">
                        <array dataType="xsd:string" dictRef="g:symbol" size="2">A67 A68</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="2">3 3</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="2">18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="2">12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="2">8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom5" size="2">-1 -2</array>
                        <scalar dataType="xsd:double" dictRef="g:lll">180.1325</scalar>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="2">estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">179.8428</scalar>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="103">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="103">11 11 11 14 14 14 5 5 14 14 5 5 5 11 11 11 6 6 6 8 8 8 19 19 19 5 5 5 8 8 8 19 19 19 5 5 6 6 19 19 2 2 4 4 20 20 4 4 4 21 21 21 22 22 22 6 6 6 12 12 12 23 23 23 6 6 6 9 9 9 23 23 23 4 4 13 13 4 4 11 11 7 7 24 24 25 25 2 2 8 8 8 8 28 28 11 11 32 32 13 13 33 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="103">2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 13 13 13 13 15 15 15 15 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="103">5 5 5 5 5 5 11 11 11 11 14 14 14 14 14 14 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 11 11 11 11 13 13 13 13 10 10 10 10 10 10 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="103">4 10 20 4 10 20 8 15 8 15 29 30 31 29 30 31 2 10 20 2 10 20 2 10 20 7 21 22 7 21 22 7 21 22 11 13 11 13 11 13 1 9 1 9 1 9 9 12 23 9 12 23 9 12 23 10 24 25 10 24 25 10 24 25 18 26 27 18 26 27 18 26 27 2 15 2 15 16 28 16 28 1 5 1 5 1 5 17 32 17 32 17 33 17 33 16 34 16 34 15 34 15 34</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="103">-14.9776 111.5635 -131.7121 -151.1833 -24.6422 92.0822 13.3363 -172.4044 149.0411 -36.6996 -160.5464 78.3432 -43.9199 67.8437 -53.2668 -175.5298 133.8029 8.4215 -112.1923 11.0385 -114.3429 125.0433 -104.9642 129.6545 9.0407 -53.297 69.4441 -174.8145 63.9679 -173.2909 -57.5496 -174.2849 -51.5438 64.1975 -3.48 177.0519 -126.2029 54.3289 112.1232 -67.345 83.4184 -96.4764 -154.9685 25.1367 -32.7162 147.389 66.4896 -171.4109 -52.3848 -55.951 66.1485 -174.8254 -172.5868 -50.4872 68.5388 -32.6283 -155.3382 89.6412 -155.669 81.6212 -33.3995 86.0222 -36.6876 -151.7083 66.9248 -55.4265 -171.4639 -170.7678 66.8809 -49.1565 -52.1659 -174.5172 69.4453 -6.0092 179.2812 173.5168 -1.1927 -179.8366 -0.1872 0.7429 -179.6077 167.7396 -12.3662 -68.4193 111.4749 43.497 -136.6088 -172.7526 6.3471 0.9755 -179.9247 -0.1369 179.7608 -179.7901 0.1076 -0.3638 179.6301 -179.4714 0.5226 -0.0548 179.9513 -179.9518 0.0543</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="103">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">204</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">204</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">34</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 9870 NPrTT= 50512 LenC2= 9201 LenP2D= 30885.</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= 212 RedAO= T EigKep= 6.04D-04 NBF= 212</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212</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 25 out of a maximum of 204</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="96">0.00087 0.00171 0.00255 0.00382 0.00554 0.00685 0.01292 0.01357 0.01538 0.01764 0.02048 0.02059 0.02098 0.02118 0.02151 0.02192 0.02504 0.03346 0.03812 0.04021 0.04356 0.04398 0.04665 0.04854 0.04994 0.05285 0.05493 0.05615 0.05833 0.05910 0.06718 0.07050 0.07244 0.07567 0.07817 0.08097 0.08467 0.08847 0.09811 0.11035 0.14283 0.15350 0.15771 0.15952 0.15971 0.16000 0.16017 0.16066 0.16383 0.16417 0.16736 0.17881 0.19400 0.19938 0.21707 0.22120 0.22905 0.23275 0.23989 0.25232 0.25417 0.26495 0.26973 0.27865 0.28467 0.28860 0.29486 0.30995 0.31247 0.31474 0.31815 0.31954 0.32054 0.32223 0.32412 0.32668 0.32839 0.32995 0.33104 0.33377 0.33967 0.34822 0.35054 0.35114 0.35524 0.36760 0.37395 0.38638 0.41515 0.41928 0.43985 0.45503 0.46348 0.48019 0.88287 1.27690</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.86820723D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00147081 0.00000111 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000098 0.00000044 0.00000044</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="207">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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="207">2.38198 2.82362 2.66463 2.76776 2.25505 2.98019 2.94482 2.89103 2.08786 2.90360 2.09853 2.91843 2.09800 2.08916 2.93005 2.94334 2.09088 2.68695 2.64849 2.89331 2.09394 2.09541 2.67053 2.78394 2.09469 2.09314 2.68642 2.07225 2.10214 2.08705 2.08384 2.67887 2.06868 2.67264 2.06880 2.07139 1.91137 2.09010 2.14021 1.96830 1.78872 1.91265 1.96291 1.88888 1.94161 1.83052 1.87579 1.93175 1.99644 1.94486 1.88317 1.94036 1.91745 1.89631 1.90645 1.93056 1.87146 1.90710 1.96384 1.89054 1.90387 1.91062 1.88731 1.91422 2.26663 2.10205 1.99203 1.93813 1.93523 1.88544 1.85577 1.84987 2.10788 2.11940 2.05512 1.92962 2.23975 2.11382 1.97902 1.91413 1.91730 1.89181 1.89285 1.86508 2.08052 2.10645 2.09621 1.96176 1.92466 1.91326 1.89137 1.88910 1.88160 2.05800 2.12203 2.10315 2.09375 2.09465 2.09478 2.11817 2.07865 2.08636 3.13163 3.14030 0.29176 2.42300 -1.80776 2.90061 -1.25133 0.80109 -0.18518 2.95875 -2.77577 0.36816 -1.43706 2.73362 0.66465 1.09997 -1.01254 -3.08152 1.83759 -0.21303 -2.35481 -0.27710 -2.32771 1.81370 -2.34029 1.89228 -0.24950 -0.72049 1.39189 -2.84896 1.29187 -2.87893 -0.83659 -2.83934 -0.72696 1.31538 0.18121 -2.98646 -1.93716 1.17835 2.22381 -0.94386 1.82696 -1.27261 -2.43168 0.75194 -0.25679 2.92683 1.17422 -2.99145 -0.90603 -0.94461 1.17290 -3.02485 -3.00053 -0.88302 1.20241 -0.63569 -2.77192 1.45944 -2.78917 1.35779 -0.69404 1.43207 -0.70416 -2.75598 1.10010 -1.01721 -3.06214 -3.06373 1.10215 -0.94279 -0.98720 -3.10451 1.13374 -0.00800 3.13145 -3.12638 0.01307 -3.11982 0.02469 -0.00671 3.13780 2.88073 -0.30318 -1.23767 1.86161 0.74160 -2.44231 3.12853 -0.01780 -0.01050 3.12635 -0.00168 -3.14040 3.13701 -0.00171 0.00202 3.14022 -3.13489 0.00331 0.00405 -3.13414 -3.14042 0.00458</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="207">0.00006 0.00013 0.00006 0.00014 0.00005 -0.00004 0.00005 0.00010 0.00000 -0.00001 -0.00002 0.00002 -0.00001 -0.00001 -0.00001 0.00003 -0.00001 -0.00003 0.00004 0.00001 -0.00001 0.00000 -0.00002 0.00003 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00003 0.00000 0.00000 0.00004 -0.00001 -0.00003 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00004 0.00002 -0.00001 0.00001 0.00001 0.00000 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00005 -0.00002 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00002 0.00002 -0.00006 0.00002 0.00004 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00004 0.00001 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00003 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00002 0.00001 0.00001 -0.00001 0.00002 0.00002 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00001 -0.00002 0.00001 0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="207">-0.00001 -0.00005 0.00001 -0.00002 0.00000 -0.00004 -0.00004 0.00002 0.00000 0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00004 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00003 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00006 -0.00018 -0.00006 -0.00003 0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00003 -0.00004 0.00000 0.00002 0.00007 -0.00002 -0.00004 0.00000 0.00003 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00001 0.00002 0.00000 0.00002 0.00000 0.00002 0.00003 -0.00005 -0.00007 0.00007 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00007 -0.00007 0.00002 0.00001 -0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00003 0.00009 0.00008 0.00003 -0.00023 -0.00024 -0.00029 -0.00007 -0.00005 0.00030 0.00033 0.00088 0.00086 0.00091 0.00054 0.00053 0.00057 -0.00008 -0.00002 -0.00006 -0.00006 -0.00001 -0.00005 -0.00008 -0.00002 -0.00007 -0.00006 -0.00007 -0.00007 -0.00006 -0.00008 -0.00007 -0.00007 -0.00009 -0.00008 0.00003 -0.00002 0.00006 0.00001 0.00006 0.00002 0.00012 0.00012 0.00007 0.00007 0.00016 0.00016 0.00011 0.00012 0.00012 0.00014 0.00015 0.00014 0.00013 0.00014 0.00014 -0.00005 -0.00003 -0.00004 -0.00005 -0.00003 -0.00004 -0.00006 -0.00003 -0.00004 -0.00002 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00006 0.00004 0.00003 0.00001 -0.00002 -0.00004 -0.00002 -0.00002 -0.00004 -0.00005 -0.00003 -0.00004 -0.00006 -0.00009 -0.00003 -0.00006 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00003 0.00002 0.00002 0.00003 0.00001 0.00003</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="207">0.00005 0.00051 0.00011 0.00031 0.00004 -0.00007 0.00007 0.00023 0.00001 0.00004 -0.00005 0.00008 -0.00002 -0.00002 -0.00007 0.00000 -0.00003 -0.00015 0.00009 0.00002 -0.00002 0.00001 -0.00005 0.00007 -0.00001 -0.00001 -0.00002 -0.00001 0.00003 0.00001 -0.00008 -0.00003 0.00001 0.00005 0.00000 -0.00001 0.00018 -0.00004 -0.00004 0.00012 0.00015 0.00002 -0.00015 0.00001 -0.00016 -0.00002 -0.00027 -0.00020 0.00025 0.00011 0.00010 0.00006 0.00000 -0.00005 -0.00002 0.00003 -0.00001 0.00006 0.00012 -0.00004 0.00002 -0.00010 -0.00006 0.00023 -0.00016 -0.00006 0.00021 0.00006 -0.00012 -0.00015 -0.00006 0.00003 -0.00013 -0.00023 0.00037 -0.00010 -0.00001 0.00011 -0.00005 0.00004 0.00006 -0.00003 -0.00006 0.00005 -0.00001 -0.00002 0.00003 0.00021 -0.00025 -0.00037 0.00015 0.00024 0.00003 -0.00002 0.00001 0.00000 0.00002 0.00002 -0.00004 -0.00004 0.00002 0.00003 -0.00005 0.00023 -0.00105 -0.00091 -0.00107 -0.00088 -0.00075 -0.00090 0.00022 0.00052 0.00004 0.00035 0.00134 0.00118 0.00153 0.00160 0.00144 0.00179 0.00142 0.00163 0.00123 0.00144 0.00165 0.00124 0.00153 0.00174 0.00134 -0.00074 -0.00073 -0.00078 -0.00056 -0.00055 -0.00060 -0.00086 -0.00084 -0.00089 -0.00132 -0.00087 -0.00148 -0.00104 -0.00128 -0.00083 -0.00159 -0.00169 -0.00165 -0.00175 -0.00126 -0.00136 -0.00027 -0.00012 -0.00016 -0.00029 -0.00015 -0.00018 -0.00028 -0.00013 -0.00017 0.00017 0.00017 0.00016 -0.00002 -0.00003 -0.00004 0.00010 0.00010 0.00009 0.00023 0.00028 0.00016 0.00039 0.00044 0.00032 0.00024 0.00029 0.00017 0.00077 0.00049 0.00038 0.00010 -0.00050 -0.00034 -0.00001 0.00015 0.00067 0.00078 0.00078 0.00089 0.00072 0.00083 -0.00042 -0.00070 -0.00008 -0.00037 -0.00008 0.00005 -0.00023 -0.00011 -0.00001 0.00001 0.00027 0.00029 0.00009 0.00007 -0.00004 -0.00006</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="207">0.00003 0.00046 0.00012 0.00030 0.00004 -0.00011 0.00003 0.00025 0.00002 0.00007 -0.00004 0.00007 -0.00002 -0.00002 -0.00007 0.00000 -0.00002 -0.00011 0.00008 0.00003 -0.00002 0.00001 -0.00006 0.00006 -0.00001 -0.00001 -0.00002 -0.00001 0.00004 -0.00001 -0.00007 -0.00002 0.00000 0.00006 0.00000 -0.00001 0.00024 -0.00022 -0.00011 0.00010 0.00017 0.00005 -0.00015 0.00001 -0.00016 -0.00005 -0.00031 -0.00021 0.00027 0.00018 0.00008 0.00002 0.00000 -0.00003 -0.00001 0.00004 -0.00003 0.00005 0.00012 -0.00004 0.00003 -0.00010 -0.00007 0.00023 -0.00016 -0.00006 0.00018 0.00005 -0.00010 -0.00014 -0.00004 0.00004 -0.00012 -0.00020 0.00032 -0.00017 0.00006 0.00011 -0.00005 0.00004 0.00006 -0.00003 -0.00005 0.00005 -0.00001 -0.00001 0.00003 0.00028 -0.00032 -0.00035 0.00016 0.00022 0.00001 -0.00002 0.00003 -0.00001 0.00002 0.00002 -0.00004 -0.00004 0.00001 0.00003 -0.00004 0.00026 -0.00096 -0.00084 -0.00104 -0.00112 -0.00099 -0.00119 0.00014 0.00047 0.00034 0.00067 0.00222 0.00204 0.00244 0.00214 0.00197 0.00236 0.00134 0.00161 0.00116 0.00137 0.00164 0.00119 0.00145 0.00172 0.00127 -0.00080 -0.00080 -0.00085 -0.00063 -0.00063 -0.00067 -0.00093 -0.00093 -0.00098 -0.00129 -0.00089 -0.00143 -0.00103 -0.00121 -0.00082 -0.00147 -0.00157 -0.00158 -0.00168 -0.00110 -0.00120 -0.00015 0.00000 -0.00004 -0.00016 -0.00001 -0.00004 -0.00014 0.00001 -0.00003 0.00012 0.00014 0.00012 -0.00008 -0.00006 -0.00008 0.00005 0.00006 0.00005 0.00021 0.00026 0.00015 0.00037 0.00043 0.00031 0.00023 0.00028 0.00017 0.00079 0.00049 0.00044 0.00013 -0.00047 -0.00033 -0.00003 0.00011 0.00065 0.00075 0.00074 0.00084 0.00069 0.00079 -0.00048 -0.00079 -0.00011 -0.00043 -0.00008 0.00005 -0.00022 -0.00010 0.00000 0.00000 0.00031 0.00032 0.00010 0.00009 -0.00003 -0.00003</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="207">2.38202 2.82408 2.66475 2.76805 2.25509 2.98008 2.94486 2.89129 2.08788 2.90367 2.09849 2.91850 2.09798 2.08914 2.92998 2.94334 2.09086 2.68683 2.64856 2.89333 2.09392 2.09542 2.67047 2.78401 2.09468 2.09313 2.68640 2.07223 2.10218 2.08704 2.08376 2.67885 2.06868 2.67270 2.06880 2.07139 1.91161 2.08988 2.14010 1.96839 1.78888 1.91270 1.96276 1.88889 1.94145 1.83047 1.87548 1.93155 1.99671 1.94504 1.88325 1.94037 1.91745 1.89629 1.90643 1.93060 1.87143 1.90715 1.96396 1.89050 1.90390 1.91052 1.88724 1.91444 2.26648 2.10199 1.99221 1.93819 1.93513 1.88530 1.85573 1.84991 2.10776 2.11920 2.05544 1.92945 2.23981 2.11393 1.97897 1.91417 1.91736 1.89178 1.89279 1.86513 2.08050 2.10643 2.09624 1.96203 1.92434 1.91291 1.89154 1.88932 1.88161 2.05797 2.12205 2.10315 2.09377 2.09467 2.09474 2.11813 2.07866 2.08639 3.13159 3.14055 0.29080 2.42217 -1.80879 2.89950 -1.25232 0.79990 -0.18504 2.95923 -2.77543 0.36884 -1.43484 2.73566 0.66708 1.10211 -1.01058 -3.07916 1.83893 -0.21141 -2.35365 -0.27572 -2.32607 1.81489 -2.33884 1.89400 -0.24823 -0.72130 1.39109 -2.84981 1.29124 -2.87956 -0.83727 -2.84027 -0.72789 1.31440 0.17993 -2.98735 -1.93859 1.17732 2.22260 -0.94468 1.82549 -1.27418 -2.43326 0.75026 -0.25789 2.92563 1.17407 -2.99145 -0.90606 -0.94476 1.17290 -3.02489 -3.00067 -0.88301 1.20238 -0.63557 -2.77178 1.45956 -2.78925 1.35773 -0.69412 1.43212 -0.70409 -2.75594 1.10031 -1.01694 -3.06199 -3.06336 1.10257 -0.94248 -0.98697 -3.10423 1.13391 -0.00721 3.13193 -3.12594 0.01320 -3.12029 0.02436 -0.00675 3.13791 2.88138 -0.30242 -1.23693 1.86245 0.74229 -2.44152 3.12805 -0.01860 -0.01062 3.12592 -0.00176 -3.14035 3.13679 -0.00180 0.00201 3.14023 -3.13459 0.00363 0.00415 -3.13405 -3.14044 0.00454</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">0.000141 0.000021 0.007708 0.001471</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">-2.838271e-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="36">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="36">1 2 2 2 3 4 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 9 11 12 12 12 13 13 14 14 14 15 15 16 16 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="36">10 5 11 14 18 5 6 8 19 10 20 7 21 22 9 12 23 11 13 10 24 25 15 18 26 27 16 28 29 30 31 17 32 17 33 34</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="36">1.2605 1.4942 1.4101 1.4646 1.1933 1.577 1.5583 1.5299 1.1048 1.5365 1.1105 1.5444 1.1102 1.1055 1.5505 1.5575 1.1064 1.4219 1.4015 1.5311 1.1081 1.1088 1.4132 1.4732 1.1085 1.1076 1.4216 1.0966 1.1124 1.1044 1.1027 1.4176 1.0947 1.4143 1.0948 1.0961</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="36">-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</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">5 5 11 5 5 5 6 6 8 2 2 2 4 4 10 4 4 4 7 7 21 6 6 6 9 9 12 4 4 11 7 7 7 10 10 24 1 1 5 2 2 8 7 7 7 18 18 26 8 8 16 2 2 2 29 29 30 11 11 17 13 13 17 15 15 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="66">2 2 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="66">11 14 14 6 8 19 8 19 19 4 10 20 10 20 20 7 21 22 21 22 22 9 12 23 12 23 23 11 13 13 10 24 25 24 25 25 5 9 9 8 15 15 18 26 27 26 27 27 16 28 28 29 30 31 30 31 31 17 32 32 17 33 33 16 34 34</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="66">109.5132 119.7537 122.6247 112.775 102.4859 109.5869 112.4664 108.225 111.246 104.8808 107.4748 110.6812 114.3878 111.4323 107.8978 111.1742 109.8616 108.6507 109.2313 110.6129 107.2267 109.2689 112.5198 108.3197 109.0835 109.4704 108.1346 109.6765 129.8685 120.4386 114.1349 111.0469 110.8803 108.028 106.3279 105.9898 120.7725 121.4326 117.7498 110.5589 128.3281 121.1129 113.3897 109.6714 109.853 108.3929 108.4521 106.8612 119.2049 120.6906 120.1042 112.4003 110.2749 109.6219 108.3676 108.2375 107.8076 117.9145 121.5831 120.5019 119.9631 120.0146 120.0221 121.3623 119.098 119.5394</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="66">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <array dataType="xsd:string" dictRef="g:symbol" size="1">A67</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="1">3</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="1">18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="1">12</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="1">8</array>
                        <array dataType="xsd:integer" dictRef="g:atom5" size="1">-1</array>
                        <scalar dataType="xsd:double" dictRef="g:lll">179.429</scalar>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="3">-DE/DX|=|0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="102">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="102">11 11 11 14 14 14 5 5 14 14 5 5 5 11 11 11 6 6 6 8 8 8 19 19 19 5 5 5 8 8 8 19 19 19 5 5 6 6 19 19 2 2 4 4 20 20 4 4 4 21 21 21 22 22 22 6 6 6 12 12 12 23 23 23 6 6 6 9 9 9 23 23 23 4 4 13 13 4 4 11 11 7 7 24 24 25 25 2 2 8 8 8 8 28 28 11 11 32 32 13 13 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="102">2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 13 13 13 13 15 15 15 15 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="102">5 5 5 5 5 5 11 11 11 11 14 14 14 14 14 14 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 11 11 11 11 13 13 13 13 10 10 10 10 10 10 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="102">4 10 20 4 10 20 8 15 8 15 29 30 31 29 30 31 2 10 20 2 10 20 2 10 20 7 21 22 7 21 22 7 21 22 11 13 11 13 11 13 1 9 1 9 1 9 9 12 23 9 12 23 9 12 23 10 24 25 10 24 25 10 24 25 18 26 27 18 26 27 18 26 27 2 15 2 15 16 28 16 28 1 5 1 5 1 5 17 32 17 32 17 33 17 33 16 34 16 34 15 34 15</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="102">16.7166 138.8278 -103.5769 166.1929 -71.6959 45.8993 -10.6103 169.524 -159.0401 21.0942 -82.3373 156.6247 38.0814 63.0234 -58.0145 -176.5579 105.2859 -12.2055 -134.9205 -15.8764 -133.3678 103.9172 -134.0887 108.4199 -14.2951 -41.2813 79.7494 -163.2332 74.0187 -164.9506 -47.9332 -162.6825 -41.6518 75.3656 10.3827 -171.1115 -110.9914 67.5144 127.4148 -54.0794 104.6773 -72.915 -139.3248 43.0829 -14.7129 167.6948 67.2781 -171.3976 -51.9114 -54.1219 67.2025 -173.3114 -171.9178 -50.5934 68.8928 -36.4223 -158.8191 83.6198 -159.8077 77.7955 -39.7656 82.0517 -40.3451 -157.9062 63.0311 -58.2818 -175.4479 -175.5388 63.1483 -54.0178 -56.5626 -177.8754 64.9584 -0.4583 179.4186 -179.1281 0.7488 -178.7528 1.4146 -0.3847 179.7827 165.0537 -17.3708 -70.913 106.6624 42.4907 -139.9339 179.2513 -1.02 -0.6018 179.1269 -0.096 -179.9315 179.7376 -0.0979 0.1156 179.9216 -179.6162 0.1898 0.232 -179.5732 -179.9326</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="102">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-0.23967"
                                 y3="3.626899"
                                 z3="0.585097">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-2.031262"
                                 y3="1.007009"
                                 z3="0.550507">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="3.903602"
                                 y3="-2.032328"
                                 z3="-0.79261">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.005709"
                                 y3="0.078662"
                                 z3="1.573309">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.76616"
                                 y3="1.410924"
                                 z3="1.260903">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.483651"
                                 y3="0.14185"
                                 z3="1.222188">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.670154"
                                 y3="0.59192"
                                 z3="-0.234952">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.760857"
                                 y3="-0.955986"
                                 z3="0.771381">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.203728"
                                 y3="2.043961"
                                 z3="-0.403729">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.051509"
                                 y3="2.4546"
                                 z3="0.482803">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.881503"
                                 y3="-0.351197"
                                 z3="0.132007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.145587"
                                 y3="0.460042"
                                 z3="-0.682099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.511088"
                                 y3="-2.307026"
                                 z3="0.613302">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.605754"
                                 y3="1.975052"
                                 z3="-0.410476">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.733665"
                                 y3="-1.094729"
                                 z3="-0.68259">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.374292"
                                 y3="-3.063794"
                                 z3="-0.201316">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.4628"
                                 y3="-2.464195"
                                 z3="-0.835199">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.565761"
                                 y3="-0.928257"
                                 z3="-0.744733">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.115046"
                                 y3="-0.148322"
                                 z3="2.662089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.092872"
                                 y3="1.899286"
                                 z3="2.219032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.012477"
                                 y3="0.823557"
                                 z3="1.91471">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.940454"
                                 y3="-0.856619"
                                 z3="1.378581">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.043004"
                                 y3="-0.067142"
                                 z3="-0.892022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.913789"
                                 y3="2.235473"
                                 z3="-1.459757">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.037881"
                                 y3="2.756727"
                                 z3="-0.215818">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.814825"
                                 y3="1.023676"
                                 z3="0.009646">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.283687"
                                 y3="0.934058"
                                 z3="-1.682918">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.337207"
                                 y3="-2.783538"
                                 z3="1.10062">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.666739"
                                 y3="1.714472"
                                 z3="-0.574238">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.099685"
                                 y3="2.002643"
                                 z3="-1.387275">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.583889"
                                 y3="2.992168"
                                 z3="0.025406">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.587844"
                                 y3="-0.641102"
                                 z3="-1.173473">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-1.184571"
                                 y3="-4.126344"
                                 z3="-0.335488">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.120207"
                                 y3="-3.065699"
                                 z3="-1.462985">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a17 a34" order="S"/>
                        </bondArray>
                        <formula concise="C15H16N2O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">224.17329999999987</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H16N2O/c1-17-13-5-3-2-4-11(13)12-8-10(6-7-16)9-14(18)15(12)17/h2-5,10,12,15H,6,8-9H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,16,17,13,15,12,18,6,9,7,8,4,11,10,5,3,2,1/CRV:2.3,3.3,4.3,5.3,7.2,11.3,13.3,14.3,16.1,18.1/rA:34O1NN1CCCCC3CC3C3CC3CC3C3C3C2HHHHHHHHHHHHHHHH/rB:;;;s2s4;s4;s6;s4;s7;s1s5s9;s2s8;s7;s8;s2;s11;s13;s15s16;s3s12;s4;s5;s6;s6;s7;s9;s9;s12;s12;s13;s14;s14;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="595">0.000000 3.174086 0.000000 7.147841 6.801775 0.000000 3.690703 2.451697 5.033544 0.000000 2.375805 1.506085 6.154639 1.565505 0.000000 3.939706 3.681612 3.826568 1.531493 2.583350 0.000000 3.678452 3.806537 3.490838 2.518285 2.973882 1.536426 0.000000 4.616186 2.348630 5.036046 1.511236 2.417007 2.538954 3.052627 0.000000 2.359421 3.528597 4.904761 3.038720 2.655597 2.517934 1.534426 3.773614 0.000000 1.212243 2.537329 6.049613 2.614873 1.537297 2.818960 2.569973 3.517856 1.510686 0.000000 4.327373 1.429088 6.094962 2.404316 2.371385 3.571533 3.693020 1.424927 3.942391 3.425214 0.000000 4.805698 5.349603 2.607433 3.893967 4.470033 2.547467 1.547332 4.402050 2.521330 3.861163 5.156793 0.000000 5.940196 3.646601 4.641286 2.620788 3.782539 3.216632 3.725754 1.382998 4.786025 4.796522 2.436175 4.765081 0.000000 3.052559 1.480080 7.653551 3.780467 2.548697 4.769639 4.497472 3.659428 3.810111 2.844110 2.496049 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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                  </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="|"
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                             rows="212">1.13245 0.85918 0.97388 0.84999 1.17838 1.11261 1.11186 0.37157 0.20554 0.36754 1.15936 0.83080 0.82882 0.78780 1.02543 0.92252 1.07327 0.24560 0.06681 0.23189 1.16034 0.82966 0.94639 0.72715 0.84717 1.07076 0.83139 0.20741 0.15960 0.20700 1.17427 0.81398 0.71760 0.62852 0.87274 0.84721 0.92197 0.01726 0.04404 0.20989 1.17437 0.81394 0.72935 0.64465 0.80397 0.90226 0.88854 0.10297 0.06882 0.14908 1.17426 0.81415 0.72042 0.66369 0.87514 0.93019 0.86951 0.12090 0.26678 0.09075 1.17431 0.81410 0.72174 0.56665 0.84985 0.88225 0.88937 -0.00004 0.02169 0.05866 1.17430 0.81387 0.75000 0.38001 0.86779 0.92597 0.82854 -0.01137 -0.06977 0.08259 1.17423 0.81408 0.72447 0.65052 0.89585 0.89146 0.91001 0.17444 0.11568 0.23375 1.17460 0.81371 0.79760 0.35525 0.82340 0.88115 0.76842 0.09287 0.02288 0.13610 1.17439 0.81381 0.76566 0.33639 0.89800 0.83204 0.85236 0.01391 -0.00640 0.06860 1.17423 0.81417 0.72460 0.67689 0.90134 0.85054 0.94665 0.10664 0.10999 0.21001 1.17433 0.81402 0.75009 0.54416 0.88878 0.92155 0.82906 0.20181 0.07276 0.21396 1.17424 0.81432 0.73241 0.71709 0.92434 0.89047 0.87926 0.20005 0.17701 0.16785 1.17428 0.81408 0.74614 0.52352 0.88720 0.91461 0.85388 0.19726 0.05722 0.21903 1.17435 0.81415 0.75096 0.51537 0.86922 0.93367 0.82845 0.06016 0.16583 0.14994 1.17439 0.81411 0.75494 0.52908 0.87689 0.91407 0.82580 0.11519 0.03133 0.19252 1.17459 0.81369 0.78285 0.30549 0.80830 0.94680 0.79113 0.20206 0.12894 0.21987 0.51117 0.22569 0.50863 0.22905 0.51411 0.27144 0.51236 0.23778 0.50846 0.21900 0.50526 0.23732 0.50484 0.23856 0.50186 0.24533 0.50191 0.24186 0.51914 0.23629 0.51257 0.25236 0.51471 0.27079 0.50717 0.22617 0.51944 0.23780 0.51925 0.24942 0.51889 0.25423</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.3872 1.9482 -0.3843</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.0231</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-109.6253 -121.5371 -102.2802</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">13.6943 7.6358 -5.3370</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">1.5222 -10.3895 8.8673 13.6943 7.6358 -5.3370</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-44.1568 -80.2715 -26.9648 -24.6896 62.5743 -20.5119 6.2121 1.8645 -21.0241 -17.1680</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3009.2657 -2508.0286 -543.6344 204.7387 175.1216 89.1959 -158.0208 57.4893 -117.8434 -941.4659 -571.2598 -476.9321 -65.5263 79.7402 8.4607</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-0.135184"
                                 y3="3.73553"
                                 z3="1.071053">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-1.610032"
                                 y3="0.991377"
                                 z3="-0.023646">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="3.904776"
                                 y3="-1.926882"
                                 z3="-1.127903">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.006179"
                                 y3="0.079471"
                                 z3="1.553153">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.777878"
                                 y3="1.387792"
                                 z3="1.152363">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.507408"
                                 y3="0.124682"
                                 z3="1.137618">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.678619"
                                 y3="0.738875"
                                 z3="-0.26898">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.77205"
                                 y3="-1.011624"
                                 z3="0.81534">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.290836"
                                 y3="2.239401"
                                 z3="-0.222762">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.118896"
                                 y3="2.554673"
                                 z3="0.710694">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.69085"
                                 y3="-0.414758"
                                 z3="-0.0909">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.134975"
                                 y3="0.605552"
                                 z3="-0.804901">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.66714"
                                 y3="-2.40637"
                                 z3="0.904393">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.693497"
                                 y3="1.86711"
                                 z3="-0.475693">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.52819"
                                 y3="-1.206354"
                                 z3="-0.909025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.496521"
                                 y3="-3.218185"
                                 z3="0.083411">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.414729"
                                 y3="-2.615774"
                                 z3="-0.807791">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.565723"
                                 y3="-0.791512"
                                 z3="-0.986506">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.045282"
                                 y3="-0.06255"
                                 z3="2.647625">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.420135"
                                 y3="1.746815"
                                 z3="1.984112">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.084046"
                                 y3="0.725645"
                                 z3="1.871718">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.913061"
                                 y3="-0.903365"
                                 z3="1.165422">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.005008"
                                 y3="0.205169"
                                 z3="-0.965855">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.035281"
                                 y3="2.615679"
                                 z3="-1.233167">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.142721"
                                 y3="2.857165"
                                 z3="0.126807">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.837213"
                                 y3="1.099769"
                                 z3="-0.103975">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.227947"
                                 y3="1.130137"
                                 z3="-1.776001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.04256"
                                 y3="-2.871036"
                                 z3="1.59931">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.625744"
                                 y3="1.727597"
                                 z3="0.114977">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.922944"
                                 y3="1.674574"
                                 z3="-1.538719">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.3810"
                                 y3="2.920604"
                                 z3="-0.383585">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.248181"
                                 y3="-0.755028"
                                 z3="-1.599155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-1.426363"
                                 y3="-4.309071"
                                 z3="0.142989">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.055826"
                                 y3="-3.248405"
                                 z3="-1.432519">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a17 a34" order="S"/>
                        </bondArray>
                        <formula concise="C15H16N2O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">224.17329999999987</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H16N2O/c1-17-13-5-3-2-4-11(13)12-8-10(6-7-16)9-14(18)15(12)17/h2-5,10,12,15H,6,8-9H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,16,17,13,15,12,18,6,9,7,8,4,11,10,5,3,2,1/CRV:2.3,3.3,4.3,5.3,7.2,11.3,13.3,14.3,16.1,18.1/rA:34O1NN1CCCCC3CC3C3CC3CC3C3C3C2HHHHHHHHHHHHHHHH/rB:;;;s2s4;s4;s6;s4;s7;s1s5s9;s2s8;s7;s8;s2;s11;s13;s15s16;s3s12;s4;s5;s6;s6;s7;s9;s9;s12;s12;s13;s14;s14;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="595">0.000000 3.302108 0.000000 7.295176 6.336302 0.000000 3.690416 2.435160 5.139316 0.000000 2.435476 1.494196 6.173647 1.577048 0.000000 3.967463 3.437750 3.884440 1.558333 2.611167 0.000000 3.750403 3.307442 3.577678 2.559695 2.911304 1.544365 0.000000 4.796505 2.327686 5.146512 1.529868 2.422976 2.567291 3.200902 0.000000 2.438420 3.164213 5.000987 3.077257 2.625983 2.523801 1.550513 3.987771 0.000000 1.260492 2.443837 6.147980 2.617072 1.536517 2.831092 2.586431 3.677391 1.531072 0.000000 4.582044 1.410061 5.888372 2.413935 2.372427 3.468301 3.565937 1.421870 3.994046 3.568649 0.000000 4.899991 4.824346 2.666485 3.953042 4.444458 2.579456 1.557549 4.528276 2.531640 3.897799 4.983917 0.000000 6.167147 3.646229 5.026186 2.655872 3.803869 3.345038 4.095358 1.401518 5.165979 5.026661 2.450532 5.142902 0.000000 3.525391 1.464634 7.639172 3.821010 2.559279 4.825601 4.520071 3.694027 4.009674 3.128867 2.521961 5.972520 4.926803 0.000000 5.836900 2.541049 6.476891 3.760145 3.747333 4.716615 4.678762 2.468883 5.189330 4.876051 1.413184 5.946872 2.862172 3.108260 0.000000 7.154218 4.212453 5.684079 3.910599 4.782691 4.616243 5.085668 2.435055 6.135825 6.027349 2.815555 6.071311 1.421593 5.254100 2.469157 0.000000 7.004673 3.778089 6.364997 4.324257 4.748687 5.165063 5.319726 2.811805 6.135649 5.954710 2.425367 6.416866 2.455503 4.503803 1.417599 1.414301 0.000000 6.198740 5.558258 1.193320 4.458568 5.309520 3.096446 2.533395 4.702273 3.865857 5.094906 5.345617 1.473198 4.909215 6.819607 6.108508 5.714874 6.255052 0.000000 4.113280 3.270304 5.773499 1.104847 2.208166 2.173941 3.481480 2.187738 3.914500 3.260139 3.214259 4.741343 2.986479 4.526781 4.485853 4.317328 4.906438 5.174712 0.000000 2.537669 2.153564 7.178813 2.236097 1.110494 3.452299 3.961646 3.065131 3.530197 2.154725 3.008548 5.461694 4.356804 2.772465 4.280097 5.316928 5.274099 6.334544 2.367334 0.000000 3.824324 4.160436 4.398714 2.199217 3.024321 1.110212 2.178792 3.505898 2.703236 2.924916 4.404797 2.878048 4.279517 5.444097 5.721702 5.618924 6.211588 3.559013 2.399442 3.651671 0.000000 5.071840 4.173261 3.205286 2.180023 3.534222 1.105535 2.193040 2.709999 3.491589 3.922223 3.847760 2.766239 2.997432 5.620424 4.911196 4.260797 5.055263 2.715621 2.595958 4.336346 1.783750 0.000000 4.232314 2.888652 3.602854 2.712722 3.010669 2.164136 1.106449 2.794848 2.184487 3.019301 2.901294 2.173240 3.621332 4.084268 3.805143 4.367833 4.435911 2.747920 3.772535 4.118287 3.080104 2.568220 0.000000 2.816645 3.331512 5.374006 3.905762 3.238210 3.471108 2.205886 4.540942 1.108067 2.149903 4.233216 2.938152 5.717375 3.877874 5.235582 6.494410 6.281051 4.251227 4.837465 4.139429 3.783179 4.348264 2.425475 0.000000 2.617629 4.193680 5.250356 3.783498 3.426474 2.981916 2.204357 4.892595 1.108845 2.127979 5.044715 2.631047 6.017039 4.973150 6.277144 7.082079 7.183097 4.071516 4.434705 4.168500 2.755273 3.908075 3.085673 1.770387 0.000000 4.909977 5.448915 3.195873 4.296964 4.791702 2.814310 2.194766 5.152516 2.792294 4.075085 5.731793 1.108461 5.796465 6.586133 6.817966 6.865024 7.306667 2.104640 4.898576 5.693722 2.667756 3.053895 3.092657 3.379923 2.452143 0.000000 5.119027 5.147430 3.197420 4.750468 4.968736 3.529925 2.196500 5.225147 2.719451 4.228375 5.424097 1.107641 5.904498 6.107162 6.272475 6.684752 6.841715 2.104788 5.630718 6.010274 3.844213 3.809990 2.540346 2.703569 2.789447 1.779831 0.000000 6.630035 4.503696 4.821392 2.951092 4.360103 3.366492 4.381627 2.176146 5.567289 5.498525 3.448887 5.237359 1.096585 5.851638 3.958746 2.187975 3.449285 4.839787 2.999045 4.859228 4.144634 2.749320 4.119395 6.253996 6.276243 5.750466 6.127707 0.000000 4.138827 2.150427 8.462192 4.239757 3.049915 5.473973 5.409369 4.017140 4.954672 3.880884 2.894112 6.914658 5.144531 1.112403 3.295644 5.384733 4.602492 7.699116 4.736945 2.891150 6.057372 6.221235 4.992980 4.932680 5.878032 7.492519 7.134833 6.066888 0.000000 4.339361 2.118005 7.730266 4.547944 3.453328 5.403051 4.864376 4.169365 4.450474 3.884228 2.824809 6.195134 5.264177 1.104419 2.975247 5.348372 4.381738 6.963428 5.368800 3.830665 6.132006 6.111064 4.232745 4.080022 5.462001 6.934595 6.179496 6.269292 1.797623 0.000000 2.797099 2.108522 7.972647 4.185883 2.697897 5.025033 4.610161 4.414585 3.737952 2.753331 3.418569 5.996912 5.742200 1.102718 4.162875 6.219736 5.552708 7.036110 4.852115 2.811944 5.462680 5.954924 4.379232 3.533517 4.552865 6.485352 6.050196 6.583966 1.794775 1.783431 0.000000 6.081601 2.866303 7.263615 4.606983 4.273748 5.556927 5.317374 3.467976 5.609254 5.256113 2.194515 6.574701 3.956824 2.906105 1.094698 3.459261 2.187070 6.841488 5.364068 4.737169 6.532381 5.856903 4.405980 5.462934 6.714812 7.475201 6.747247 5.053380 3.040432 2.452019 3.967352 0.000000 8.200247 5.306246 5.975870 4.827011 5.821822 5.408739 5.940739 3.428314 7.099255 7.058405 3.910285 6.771840 2.185503 6.335108 3.456531 1.094761 2.179015 6.210467 5.119914 6.329575 6.376507 4.878109 5.245899 7.477008 8.005844 7.551275 7.411484 2.519236 6.424906 6.393114 7.311416 4.357214 0.000000 7.973291 4.695848 7.091487 5.418936 5.776243 6.229480 6.298190 3.907901 7.104435 6.953267 3.419452 7.319352 3.446157 5.216827 2.173112 2.174946 1.096135 7.076734 5.988373 6.269056 7.288988 6.077693 5.351198 7.152927 8.169110 8.257459 7.666512 4.351367 5.242150 4.925917 6.293831 2.506331 2.502477 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4775489 0.4223632 0.2625027</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= 210 210 210 210 210 MxSgAt= 34 MxSgA2= 34.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 9870 NPrTT= 50512 LenC2= 9168 LenP2D= 30705.</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= 212 RedAO= T EigKep= 6.80D-04 NBF= 212</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212</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= 209 209 209 210 210 MxSgAt= 34 MxSgA2= 34.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-764.565281657880</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-764.576871039486</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.011589381606</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-764.762293951058</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.185422911572</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-764.826222512817</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.063928561759</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-764.858435486007</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.032212973190</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-764.862018430331</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003582944324</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-764.862495149867</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000476719536</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-764.862515220119</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000020070253</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-764.862519644643</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004424523</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-764.862578506771</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000058862128</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-764.862578707332</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000200562</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-764.862578736368</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000029035</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-764.862578898456</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000162089</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-764.862578916637</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000018181</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-764.862578917840</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001203</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-764.862578917974</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000134</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-764.862578917939</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000035</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-764.862578917996</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000057</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">-764.862578918</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">7.616517218974e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.379104873125e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.552546988230e+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=259882017.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      155994 IEndB=      155994 NGot=   939524096 MDV=   684473772</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   684473772 LenY=   684428387</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=  22578 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">-1.52326770e-01 7.66463875e-01 -1.51182783e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="34">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="34">8 7 7 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</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.018417936 0.073386333 0.006762922</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010592576 -0.002375732 -0.020726703</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.024016922 -0.081807818 -0.003358470</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005777304 -0.000692668 0.013888949</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007093575 -0.000476662 0.023398984</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006223907 -0.005592426 0.001861344</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002112703 -0.005855931 -0.004740503</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008833017 0.011345789 -0.003604867</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008600769 -0.000379939 -0.010237974</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012125717 -0.055530879 -0.001460263</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006414139 0.009359051 0.016822814</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001013765 0.014555939 -0.005414385</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004588183 -0.005628824 0.001401442</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014576825 0.003003223 0.012303345</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005477447 0.002237241 -0.004217768</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004619118 -0.012911066 0.000795102</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007691380 -0.003308890 -0.007795438</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016144106 0.070235456 0.002158195</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001667882 0.001889226 -0.005545280</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006871614 0.000245745 -0.010039071</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001147286 0.003277118 -0.000189696</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001560115 0.000803659 -0.001030606</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005740686 0.003567662 0.006205115</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000976271 0.000340061 0.001200865</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002870753 -0.001412632 0.002044039</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003197513 -0.003094750 -0.001189931</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000635490 -0.003550153 0.003228884</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004620269 -0.002282530 0.002110145</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000137228 0.000259278 -0.001553362</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004358719 -0.001103573 -0.005622616</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000095035 -0.003413788 -0.000845123</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005554450 0.002544495 -0.003204071</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000326310 -0.005112788 -0.000988289</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002241236 -0.002519224 -0.002417728</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.081807818</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.015773736</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-764.881266905044</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-764.881285040501</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000018135457</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-764.881284693714</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000346787</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-764.881285170141</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000476427</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-764.881285204275</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000034134</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-764.881285209047</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004773</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-764.881285209895</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000848</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-764.881285209876</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000019</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-764.881285209913</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000037</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">-764.881285210</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.609560520714e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.349371645839e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.538123769242e+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=259882017.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      155994 IEndB=      155994 NGot=   939524096 MDV=   684473772</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   684473772 LenY=   684428387</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=  22578 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="212">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="212">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="212">-18.771198 -14.030563 -14.017083 -10.002643 -9.955641 -9.954004 -9.952649 -9.944049 -9.935470 -9.934027 -9.932773 -9.923303 -9.914795 -9.910676 -9.907027 -9.906438 -9.904686 -9.898481 -0.967149 -0.888884 -0.840292 -0.782855 -0.771027 -0.734853 -0.696587 -0.679414 -0.668516 -0.664402 -0.616026 -0.580931 -0.560715 -0.530997 -0.528037 -0.498665 -0.470497 -0.465359 -0.455423 -0.442968 -0.433747 -0.416739 -0.410507 -0.401863 -0.399778 -0.392150 -0.385418 -0.381559 -0.370314 -0.362093 -0.358485 -0.346274 -0.336214 -0.331272 -0.320047 -0.316145 -0.311085 -0.304635 -0.299467 -0.293481 -0.290752 -0.288843 -0.259923 -0.223482 -0.214349 -0.169894 -0.086177 -0.039781 -0.023110 -0.018209 -0.012367 0.056387 0.071997 0.077882 0.082272 0.089091 0.095171 0.096100 0.100705 0.103811 0.115259 0.122696 0.125555 0.130598 0.136008 0.141980 0.142183 0.145202 0.160873 0.164529 0.172493 0.175980 0.178342 0.188124 0.193384 0.205390 0.208448 0.210433 0.225944 0.228900 0.231400 0.242829 0.243628 0.258317 0.262635 0.267869 0.287390 0.292202 0.299589 0.305249 0.311522 0.315608 0.326564 0.335702 0.345643 0.350681 0.355160 0.356680 0.365726 0.369939 0.378308 0.384556 0.391733 0.397742 0.403051 0.404592 0.417138 0.421943 0.432557 0.436723 0.450529 0.455814 0.459603 0.467691 0.472026 0.480033 0.486859 0.509361 0.514797 0.520198 0.535299 0.543828 0.553735 0.568723 0.580451 0.604399 0.621512 0.627401 0.635449 0.641949 0.653835 0.669862 0.697809 0.715128 0.729019 0.748369 0.758899 0.769041 0.791254 0.805895 0.849326 0.861504 0.879489 0.898162 0.916187 0.923134 0.928418 0.949047 0.956656 0.977243 0.987226 1.029038 1.032774 1.041394 1.076072 1.092998 1.099550 1.114063 1.120535 1.137195 1.148429 1.164052 1.184268 1.197172 1.204728 1.242860 1.263079 1.294472 1.309146 1.332255 1.357046 1.462260 1.503256 1.511801 1.645528 1.700405 22.323775 22.414081 22.491189 22.533884 22.552494 22.567164 22.589688 22.612490 22.628193 22.647688 22.666600 22.683787 22.690580 22.706645 22.789259 31.485336 31.568704 41.543211</array>
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                  </module>
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               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT7805.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-04-14T09:55:28.000+02:00</scalar>
               </property>
               <property>
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                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="34">O N N 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="34">-0.162986 -0.172296 0.013120 -0.247484 -0.277949 -0.525778 0.021408 0.258071 -0.584494 0.134027 0.251237 -0.515057 -0.410531 -0.677038 -0.387223 -0.262096 -0.228322 -0.173727 0.263139 0.262320 0.214455 0.249858 0.272545 0.257419 0.256597 0.252803 0.256233 0.244562 0.235064 0.214497 0.266659 0.242759 0.231328 0.226880</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                               size="212">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="212">1.13255 0.85912 0.97810 0.86331 1.19714 1.09911 1.06728 0.39174 0.23825 0.36250 1.15917 0.83104 0.81143 0.75867 1.03983 0.94265 1.08778 0.24849 0.09823 0.25507 1.16044 0.82962 0.95334 0.75095 0.83882 1.04150 0.82820 0.22165 0.16824 0.22172 1.17431 0.81397 0.71777 0.65710 0.86251 0.83413 0.92741 0.03289 0.04713 0.20031 1.17437 0.81395 0.72985 0.64761 0.86026 0.89680 0.83729 0.14101 0.03731 0.07612 1.17429 0.81413 0.72118 0.66680 0.86208 0.92981 0.86911 0.12442 0.24707 0.10080 1.17432 0.81410 0.72272 0.57643 0.85325 0.86954 0.89222 0.01253 0.02272 0.06430 1.17432 0.81392 0.74879 0.39502 0.85006 0.92165 0.83897 0.04632 -0.09129 0.02886 1.17426 0.81412 0.72525 0.64480 0.89064 0.88382 0.90997 0.16637 0.10638 0.22339 1.17471 0.81374 0.79723 0.37309 0.81724 0.87074 0.73788 0.12274 0.02096 0.16091 1.17439 0.81385 0.76568 0.33227 0.88066 0.82710 0.87340 0.04808 -0.05235 0.06319 1.17425 0.81416 0.72619 0.67308 0.90109 0.84210 0.94662 0.11218 0.09883 0.20062 1.17437 0.81405 0.74942 0.56478 0.85079 0.91840 0.84793 0.21451 0.06631 0.21563 1.17423 0.81438 0.73260 0.71346 0.85856 0.89883 0.93745 0.14907 0.18186 0.19920 1.17431 0.81411 0.74424 0.53412 0.86758 0.91137 0.85849 0.21357 0.05104 0.21377 1.17438 0.81419 0.75049 0.52656 0.84079 0.93272 0.83905 0.11012 0.15368 0.11744 1.17443 0.81413 0.75545 0.53727 0.84394 0.91436 0.83856 0.15096 0.02459 0.16261 1.17466 0.81374 0.78706 0.33540 0.79281 0.92960 0.77673 0.20697 0.12150 0.22349 0.51521 0.23430 0.51348 0.21996 0.51330 0.27651 0.51270 0.23523 0.51427 0.20962 0.50641 0.23614 0.50686 0.25068 0.50445 0.24596 0.50467 0.24017 0.51580 0.24581 0.50897 0.26430 0.51206 0.25761 0.51083 0.23207 0.51519 0.25076 0.51565 0.25752 0.51603 0.26124</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="34">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="34">O N N 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="34">-0.189091 -0.232365 -0.014477 -0.267532 -0.214569 -0.509703 -0.002134 0.273389 -0.538998 0.110754 0.273733 -0.489119 -0.416203 -0.659638 -0.382591 -0.259423 -0.216314 -0.161961 0.250491 0.266553 0.210193 0.252070 0.276113 0.257445 0.242468 0.249588 0.255160 0.238387 0.226732 0.230335 0.257095 0.234049 0.226831 0.222734</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-5.79552254e-01 6.85636616e-01 7.17969843e-03</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-1.4731 1.7427 0.0182</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.2820</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-107.9959 -122.2298 -103.2049</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">12.7976 8.0448 -10.0763</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">3.1476 -11.0863 7.9386 12.7976 8.0448 -10.0763</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-57.3716 -96.5437 -22.7824 -29.7563 64.5838 -7.5446 -5.4269 -3.0410 -27.7436 -22.4748</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2986.2926 -2661.6760 -622.1085 105.9326 204.6433 12.9533 -261.1954 91.8825 -147.9449 -938.4472 -571.6884 -538.9671 -79.0830 94.5920 -11.6025</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-764.8812852</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">5.561E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">4.378E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">2.3401879,-8.2423674,5.9021794,9.5147159,5.9811431,-7.491467</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C15H16N2O1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.5795523 0.6856366 0.0071797</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-0.13518449"
                        y3="3.73553032"
                        z3="1.07105299">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000008646 0.000059378 -0.000003570</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000113733 -0.000089211 -0.000015964</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000013023 -0.000043349 -0.000009281</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000038924 0.000081317 0.000068840</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000128496 0.000102561 0.000162075</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000014293 -0.000026533 -0.000002570</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000032217 0.000014094 -0.000000303</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000046583 0.000054926 -0.000086936</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000001818 -0.000010773 -0.000024203</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000020092 -0.000078595 -0.000028770</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000080457 -0.000145997 -0.000030532</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000001128 0.000044225 -0.000020924</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000010457 -0.000054888 0.000004598</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000154844 0.000096680 -0.000032018</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000035454 0.000014243 -0.000008996</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000030855 0.000004995 0.000027871</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000032710 0.000009243 -0.000021453</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000004015 0.000015771 0.000027367</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000006518 -0.000001728 0.000004337</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000012245 -0.000007396 -0.000029015</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000007444 0.000000992 -0.000005503</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000010335 0.000011339 0.000006648</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000006197 0.000010981 0.000008922</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000003414 0.000003655 0.000015533</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000002767 -0.000008549 0.000010059</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000005134 -0.000010519 0.000003580</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000007072 -0.000010191 0.000006082</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000006809 0.000008033 0.000005287</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000003651 0.000000059 -0.000005718</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000008883 -0.000009773 -0.000011478</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000025195 -0.000030981 -0.000014070</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000007452 -0.000001139 0.000003251</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000002820 -0.000001422 -0.000000181</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">0.000005845 -0.000001449 -0.000002967</array>
                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a2"
                        x3="-1.61003159"
                        y3="0.9913768"
                        z3="-0.02364563"/>
                  <atom elementType="N"
                        id="a3"
                        x3="3.90477557"
                        y3="-1.92688201"
                        z3="-1.1279032"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.00617922"
                        y3="0.07947104"
                        z3="1.55315297"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.77787805"
                        y3="1.38779173"
                        z3="1.15236329"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.5074079"
                        y3="0.12468221"
                        z3="1.1376181"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.67861943"
                        y3="0.7388745"
                        z3="-0.26898019"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.77204955"
                        y3="-1.01162404"
                        z3="0.8153403"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.29083591"
                        y3="2.23940102"
                        z3="-0.22276177"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.11889568"
                        y3="2.55467257"
                        z3="0.71069447"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.69085046"
                        y3="-0.41475838"
                        z3="-0.09089974"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.13497526"
                        y3="0.60555178"
                        z3="-0.80490117"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.66713997"
                        y3="-2.40637037"
                        z3="0.90439304"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.69349681"
                        y3="1.86710967"
                        z3="-0.47569291"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.52818994"
                        y3="-1.20635391"
                        z3="-0.90902464"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.49652103"
                        y3="-3.21818514"
                        z3="0.08341115"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.41472906"
                        y3="-2.61577384"
                        z3="-0.80779131"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.56572333"
                        y3="-0.79151249"
                        z3="-0.98650558"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.0452817"
                        y3="-0.06255011"
                        z3="2.64762463"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.42013452"
                        y3="1.74681492"
                        z3="1.98411158"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.08404636"
                        y3="0.72564539"
                        z3="1.87171765"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.91306104"
                        y3="-0.90336489"
                        z3="1.16542248"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.00500783"
                        y3="0.20516932"
                        z3="-0.9658551"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.03528057"
                        y3="2.6156785"
                        z3="-1.23316747"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.14272092"
                        y3="2.85716451"
                        z3="0.12680674"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.83721271"
                        y3="1.09976859"
                        z3="-0.10397533"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.22794663"
                        y3="1.1301372"
                        z3="-1.77600095"/>
                  <atom elementType="H"
                        id="a28"
                        x3="0.04256046"
                        y3="-2.8710361"
                        z3="1.59931017"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-3.62574442"
                        y3="1.72759693"
                        z3="0.11497696"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-2.92294415"
                        y3="1.67457441"
                        z3="-1.53871902"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-2.38100021"
                        y3="2.92060363"
                        z3="-0.38358481"/>
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                        id="a32"
                        x3="-3.24818074"
                        y3="-0.7550277"
                        z3="-1.59915546"/>
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                        id="a33"
                        x3="-1.4263628"
                        y3="-4.30907053"
                        z3="0.1429894"/>
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                        id="a34"
                        x3="-3.05582633"
                        y3="-3.24840453"
                        z3="-1.43251865"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a28" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
                  <bond atomRefs2="a17 a34" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">224.17329999999987</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C15H16N2O/c1-17-13-5-3-2-4-11(13)12-8-10(6-7-16)9-14(18)15(12)17/h2-5,10,12,15H,6,8-9H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,16,17,13,15,12,18,6,9,7,8,4,11,10,5,3,2,1/CRV:2.3,3.3,4.3,5.3,7.2,11.3,13.3,14.3,16.1,18.1/rA:34O1NN1CCCCC3CC3C3CC3CC3C3C3C2HHHHHHHHHHHHHHHH/rB:;;;s2s4;s4;s6;s4;s7;s1s5s9;s2s8;s7;s8;s2;s11;s13;s15s16;s3s12;s4;s5;s6;s6;s7;s9;s9;s12;s12;s13;s14;s14;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2033</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000288613</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">14-Apr-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">96</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C15H16N2O)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-0.13518"
                        y3="3.73553"
                        z3="1.07105"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-1.61003"
                        y3="0.99138"
                        z3="-0.02365"/>
                  <atom elementType="N"
                        id="a3"
                        x3="3.90478"
                        y3="-1.92688"
                        z3="-1.1279"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.00618"
                        y3="0.07947"
                        z3="1.55315"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.77788"
                        y3="1.38779"
                        z3="1.15236"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.50741"
                        y3="0.12468"
                        z3="1.13762"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.67862"
                        y3="0.73888"
                        z3="-0.26898"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.77205"
                        y3="-1.01162"
                        z3="0.81534"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.29084"
                        y3="2.2394"
                        z3="-0.22276"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.1189"
                        y3="2.55467"
                        z3="0.71069"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.69085"
                        y3="-0.41476"
                        z3="-0.0909"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.13497"
                        y3="0.60555"
                        z3="-0.8049"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.66714"
                        y3="-2.40637"
                        z3="0.90439"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.6935"
                        y3="1.86711"
                        z3="-0.47569"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.52819"
                        y3="-1.20635"
                        z3="-0.90903"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.49652"
                        y3="-3.21819"
                        z3="0.08341"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.41473"
                        y3="-2.61577"
                        z3="-0.80779"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.56572"
                        y3="-0.79151"
                        z3="-0.98651"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.04528"
                        y3="-0.06255"
                        z3="2.64763"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.42014"
                        y3="1.74682"
                        z3="1.98411"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.08405"
                        y3="0.72565"
                        z3="1.87172"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.91306"
                        y3="-0.90337"
                        z3="1.16542"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.00501"
                        y3="0.20517"
                        z3="-0.96586"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.03528"
                        y3="2.61568"
                        z3="-1.23317"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.14272"
                        y3="2.85717"
                        z3="0.12681"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.83721"
                        y3="1.09977"
                        z3="-0.10398"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.22795"
                        y3="1.13014"
                        z3="-1.7760"/>
                  <atom elementType="H"
                        id="a28"
                        x3="0.04256"
                        y3="-2.87104"
                        z3="1.59931"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-3.62574"
                        y3="1.7276"
                        z3="0.11498"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-2.92294"
                        y3="1.67457"
                        z3="-1.53872"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-2.3810"
                        y3="2.9206"
                        z3="-0.38359"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-3.24818"
                        y3="-0.75503"
                        z3="-1.59916"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-1.42636"
                        y3="-4.30907"
                        z3="0.14299"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-3.05583"
                        y3="-3.2484"
                        z3="-1.43252"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a28" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
                  <bond atomRefs2="a17 a34" order="S"/>
               </bondArray>
               <formula concise="C15H16N2O"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">224.17329999999987</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/C15H16N2O/c1-17-13-5-3-2-4-11(13)12-8-10(6-7-16)9-14(18)15(12)17/h2-5,10,12,15H,6,8-9H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,16,17,13,15,12,18,6,9,7,8,4,11,10,5,3,2,1/CRV:2.3,3.3,4.3,5.3,7.2,11.3,13.3,14.3,16.1,18.1/rA:34O1NN1CCCCC3CC3C3CC3CC3C3C3C2HHHHHHHHHHHHHHHH/rB:;;;s2s4;s4;s6;s4;s7;s1s5s9;s2s8;s7;s8;s2;s11;s13;s15s16;s3s12;s4;s5;s6;s6;s7;s9;s9;s12;s12;s13;s14;s14;s14;s15;s16;s17;/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-9855.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=000288613-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">000288613</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">16 14 14 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="34">15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">0 2 2 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="34">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000363 0.000083 0.121149 0.029082</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.268975e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1285.4105376454</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">212</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">496</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">212</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">64</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">64</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-0.135184"
                                 y3="3.73553"
                                 z3="1.071053">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-1.610032"
                                 y3="0.991377"
                                 z3="-0.023646">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="3.904776"
                                 y3="-1.926882"
                                 z3="-1.127903">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.006179"
                                 y3="0.079471"
                                 z3="1.553153">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.777878"
                                 y3="1.387792"
                                 z3="1.152363">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.507408"
                                 y3="0.124682"
                                 z3="1.137618">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.678619"
                                 y3="0.738875"
                                 z3="-0.26898">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.77205"
                                 y3="-1.011624"
                                 z3="0.81534">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.290836"
                                 y3="2.239401"
                                 z3="-0.222762">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.118896"
                                 y3="2.554673"
                                 z3="0.710694">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.69085"
                                 y3="-0.414758"
                                 z3="-0.0909">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.134975"
                                 y3="0.605552"
                                 z3="-0.804901">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.66714"
                                 y3="-2.40637"
                                 z3="0.904393">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.693497"
                                 y3="1.86711"
                                 z3="-0.475693">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.52819"
                                 y3="-1.206354"
                                 z3="-0.909025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.496521"
                                 y3="-3.218185"
                                 z3="0.083411">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.414729"
                                 y3="-2.615774"
                                 z3="-0.807791">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.565723"
                                 y3="-0.791512"
                                 z3="-0.986506">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.045282"
                                 y3="-0.06255"
                                 z3="2.647625">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.420135"
                                 y3="1.746815"
                                 z3="1.984112">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.084046"
                                 y3="0.725645"
                                 z3="1.871718">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.913061"
                                 y3="-0.903365"
                                 z3="1.165422">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.005008"
                                 y3="0.205169"
                                 z3="-0.965855">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.035281"
                                 y3="2.615679"
                                 z3="-1.233167">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.142721"
                                 y3="2.857165"
                                 z3="0.126807">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.837213"
                                 y3="1.099769"
                                 z3="-0.103975">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.227947"
                                 y3="1.130137"
                                 z3="-1.776001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.04256"
                                 y3="-2.871036"
                                 z3="1.59931">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.625744"
                                 y3="1.727597"
                                 z3="0.114977">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.922944"
                                 y3="1.674574"
                                 z3="-1.538719">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.3810"
                                 y3="2.920604"
                                 z3="-0.383585">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.248181"
                                 y3="-0.755028"
                                 z3="-1.599155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-1.426363"
                                 y3="-4.309071"
                                 z3="0.142989">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.055826"
                                 y3="-3.248405"
                                 z3="-1.432519">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a17 a34" order="S"/>
                        </bondArray>
                        <formula concise="C15H16N2O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">224.17329999999987</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H16N2O/c1-17-13-5-3-2-4-11(13)12-8-10(6-7-16)9-14(18)15(12)17/h2-5,10,12,15H,6,8-9H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,16,17,13,15,12,18,6,9,7,8,4,11,10,5,3,2,1/CRV:2.3,3.3,4.3,5.3,7.2,11.3,13.3,14.3,16.1,18.1/rA:34O1NN1CCCCC3CC3C3CC3CC3C3C3C2HHHHHHHHHHHHHHHH/rB:;;;s2s4;s4;s6;s4;s7;s1s5s9;s2s8;s7;s8;s2;s11;s13;s15s16;s3s12;s4;s5;s6;s6;s7;s9;s9;s12;s12;s13;s14;s14;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="595">0.000000 3.302108 0.000000 7.295176 6.336302 0.000000 3.690416 2.435160 5.139316 0.000000 2.435475 1.494196 6.173648 1.577048 0.000000 3.967463 3.437750 3.884440 1.558333 2.611168 0.000000 3.750401 3.307442 3.577679 2.559695 2.911303 1.544365 0.000000 4.796505 2.327686 5.146513 1.529868 2.422977 2.567291 3.200902 0.000000 2.438420 3.164213 5.000988 3.077258 2.625983 2.523801 1.550513 3.987771 0.000000 1.260491 2.443837 6.147980 2.617072 1.536518 2.831093 2.586430 3.677392 1.531071 0.000000 4.582043 1.410060 5.888372 2.413935 2.372426 3.468300 3.565936 1.421870 3.994045 3.568649 0.000000 4.899990 4.824346 2.666486 3.953042 4.444457 2.579455 1.557549 4.528276 2.531639 3.897799 4.983916 0.000000 6.167146 3.646229 5.026187 2.655872 3.803869 3.345038 4.095358 1.401518 5.165979 5.026661 2.450532 5.142902 0.000000 3.525391 1.464633 7.639173 3.821010 2.559279 4.825602 4.520071 3.694027 4.009674 3.128867 2.521961 5.972520 4.926803 0.000000 5.836900 2.541049 6.476891 3.760145 3.747333 4.716615 4.678762 2.468883 5.189330 4.876051 1.413185 5.946872 2.862172 3.108261 0.000000 7.154217 4.212453 5.684079 3.910599 4.782691 4.616243 5.085668 2.435054 6.135825 6.027350 2.815555 6.071311 1.421593 5.254101 2.469157 0.000000 7.004673 3.778089 6.364997 4.324257 4.748687 5.165063 5.319726 2.811805 6.135650 5.954710 2.425367 6.416866 2.455502 4.503804 1.417599 1.414301 0.000000 6.198739 5.558258 1.193321 4.458568 5.309519 3.096446 2.533395 4.702273 3.865857 5.094905 5.345616 1.473198 4.909215 6.819607 6.108508 5.714873 6.255052 0.000000 4.113280 3.270305 5.773500 1.104847 2.208166 2.173942 3.481480 2.187739 3.914500 3.260140 3.214259 4.741343 2.986479 4.526781 4.485853 4.317328 4.906438 5.174713 0.000000 2.537669 2.153564 7.178814 2.236098 1.110494 3.452300 3.961646 3.065131 3.530198 2.154726 3.008548 5.461694 4.356804 2.772465 4.280098 5.316928 5.274099 6.334545 2.367334 0.000000 3.824324 4.160436 4.398714 2.199217 3.024321 1.110212 2.178792 3.505898 2.703236 2.924916 4.404796 2.878049 4.279516 5.444098 5.721702 5.618923 6.211588 3.559013 2.399442 3.651672 0.000000 5.071840 4.173262 3.205286 2.180023 3.534222 1.105535 2.193040 2.710000 3.491589 3.922223 3.847760 2.766239 2.997432 5.620424 4.911196 4.260797 5.055263 2.715621 2.595959 4.336347 1.783750 0.000000 4.232314 2.888653 3.602854 2.712722 3.010669 2.164136 1.106449 2.794848 2.184487 3.019301 2.901294 2.173240 3.621332 4.084268 3.805143 4.367832 4.435911 2.747919 3.772535 4.118288 3.080104 2.568219 0.000000 2.816644 3.331513 5.374006 3.905763 3.238210 3.471108 2.205886 4.540942 1.108067 2.149902 4.233215 2.938152 5.717375 3.877874 5.235583 6.494411 6.281052 4.251227 4.837466 4.139429 3.783180 4.348264 2.425475 0.000000 2.617628 4.193680 5.250356 3.783498 3.426473 2.981916 2.204357 4.892596 1.108846 2.127979 5.044714 2.631047 6.017039 4.973150 6.277145 7.082079 7.183097 4.071516 4.434706 4.168501 2.755274 3.908075 3.085674 1.770386 0.000000 4.909976 5.448915 3.195874 4.296964 4.791702 2.814310 2.194766 5.152516 2.792294 4.075084 5.731792 1.108461 5.796466 6.586134 6.817966 6.865024 7.306668 2.104640 4.898577 5.693723 2.667757 3.053895 3.092658 3.379923 2.452143 0.000000 5.119027 5.147431 3.197420 4.750469 4.968736 3.529925 2.196501 5.225147 2.719452 4.228375 5.424097 1.107641 5.904498 6.107162 6.272476 6.684752 6.841716 2.104787 5.630719 6.010275 3.844213 3.809990 2.540346 2.703569 2.789448 1.779831 0.000000 6.630035 4.503696 4.821393 2.951092 4.360103 3.366492 4.381627 2.176146 5.567289 5.498526 3.448887 5.237359 1.096585 5.851638 3.958746 2.187975 3.449284 4.839787 2.999046 4.859228 4.144633 2.749320 4.119395 6.253996 6.276243 5.750466 6.127708 0.000000 4.138827 2.150426 8.462192 4.239756 3.049914 5.473973 5.409368 4.017139 4.954672 3.880884 2.894112 6.914657 5.144531 1.112403 3.295645 5.384733 4.602492 7.699115 4.736944 2.891150 6.057371 6.221234 4.992980 4.932680 5.878031 7.492519 7.134833 6.066888 0.000000 4.339361 2.118004 7.730266 4.547943 3.453328 5.403051 4.864376 4.169364 4.450473 3.884228 2.824809 6.195134 5.264176 1.104419 2.975246 5.348372 4.381738 6.963427 5.368800 3.830665 6.132006 6.111063 4.232745 4.080023 5.462001 6.934595 6.179496 6.269291 1.797623 0.000000 2.797099 2.108522 7.972648 4.185883 2.697897 5.025033 4.610161 4.414585 3.737951 2.753331 3.418569 5.996912 5.742200 1.102718 4.162876 6.219736 5.552708 7.036109 4.852115 2.811944 5.462680 5.954924 4.379232 3.533517 4.552865 6.485352 6.050197 6.583966 1.794775 1.783432 0.000000 6.081601 2.866303 7.263616 4.606983 4.273748 5.556927 5.317374 3.467975 5.609255 5.256114 2.194515 6.574701 3.956824 2.906105 1.094697 3.459261 2.187070 6.841488 5.364068 4.737169 6.532381 5.856903 4.405980 5.462935 6.714813 7.475202 6.747248 5.053380 3.040432 2.452019 3.967352 0.000000 8.200247 5.306246 5.975871 4.827011 5.821822 5.408740 5.940740 3.428314 7.099256 7.058406 3.910285 6.771840 2.185504 6.335109 3.456531 1.094762 2.179015 6.210467 5.119915 6.329576 6.376507 4.878110 5.245900 7.477009 8.005845 7.551276 7.411485 2.519236 6.424906 6.393114 7.311417 4.357213 0.000000 7.973291 4.695849 7.091487 5.418936 5.776243 6.229480 6.298190 3.907901 7.104435 6.953268 3.419453 7.319351 3.446157 5.216828 2.173113 2.174946 1.096135 7.076734 5.988374 6.269057 7.288988 6.077693 5.351198 7.152928 8.169111 8.257459 7.666512 4.351366 5.242151 4.925917 6.293832 2.506331 2.502476 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C15H16N2O</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="1.234093"
                                 y3="3.514942"
                                 z3="0.407738">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-1.162304"
                                 y3="1.383158"
                                 z3="-0.377563">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="2.826963"
                                 y3="-3.535601"
                                 z3="-0.578266">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.048068"
                                 y3="0.213391"
                                 z3="1.444559">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.262357"
                                 y3="1.631651"
                                 z3="0.789043">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.362371"
                                 y3="-0.380301"
                                 z3="1.150295">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.780845"
                                 y3="-0.124495"
                                 z3="-0.314118">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.172693"
                                 y3="-0.613617"
                                 z3="0.818642">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.998402"
                                 y3="1.395993"
                                 z3="-0.525956">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.021369"
                                 y3="2.282446"
                                 z3="0.251083">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.775819"
                                 y3="0.121178"
                                 z3="-0.238727">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.083387"
                                 y3="-0.884443"
                                 z3="-0.703764">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.613107"
                                 y3="-1.908423"
                                 z3="1.124854">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.818245"
                                 y3="2.511152"
                                 z3="-1.042787">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.838577"
                                 y3="-0.424456"
                                 z3="-0.993658">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.676234"
                                 y3="-2.475952"
                                 z3="0.370798">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.276946"
                                 y3="-1.733769"
                                 z3="-0.672541">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.947591"
                                 y3="-2.349867"
                                 z3="-0.637402">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.1692"
                                 y3="0.289593"
                                 z3="2.540099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.731846"
                                 y3="2.341594"
                                 z3="1.502316">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.112711"
                                 y3="0.075352"
                                 z3="1.829958">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.341495"
                                 y3="-1.464508"
                                 z3="1.365394">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.96617"
                                 y3="-0.476104"
                                 z3="-0.975105">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.924628"
                                 y3="1.66287"
                                 z3="-1.59887">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.015987"
                                 y3="1.698081"
                                 z3="-0.205327">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.90925"
                                 y3="-0.578875"
                                 z3="-0.030516">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.387627"
                                 y3="-0.606757"
                                 z3="-1.731965">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.148548"
                                 y3="-2.480169"
                                 z3="1.937128">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.742713"
                                 y3="2.834915"
                                 z3="-0.515553">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.085476"
                                 y3="2.241106"
                                 z3="-2.079803">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.126739"
                                 y3="3.36906"
                                 z3="-1.085232">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.317844"
                                 y3="0.13982"
                                 z3="-1.800044">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-3.031505"
                                 y3="-3.485914"
                                 z3="0.599408">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-4.10086"
                                 y3="-2.175436"
                                 z3="-1.244912">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a17 a34" order="S"/>
                        </bondArray>
                        <formula concise="C15H16N2O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">224.17329999999987</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H16N2O/c1-17-13-5-3-2-4-11(13)12-8-10(6-7-16)9-14(18)15(12)17/h2-5,10,12,15H,6,8-9H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,16,17,13,15,12,18,6,9,7,8,4,11,10,5,3,2,1/CRV:2.3,3.3,4.3,5.3,7.2,11.3,13.3,14.3,16.1,18.1/rA:34O1NN1CCCCC3CC3C3CC3CC3C3C3C2HHHHHHHHHHHHHHHH/rB:;;;s2s4;s4;s6;s4;s7;s1s5s9;s2s8;s7;s8;s2;s11;s13;s15s16;s3s12;s4;s5;s6;s6;s7;s9;s9;s12;s12;s13;s14;s14;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4775489 0.4223631 0.2625027</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= 9870 NPrTT= 50512 LenC2= 9168 LenP2D= 30705.</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= 212 RedAO= T EigKep= 6.80D-04 NBF= 212</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212</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= 210 210 210 210 210 MxSgAt= 34 MxSgA2= 34.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-764.592684478069</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-764.686425112996</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.093740634928</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-764.747860751963</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.061435638967</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-764.294191251536</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.453669500428</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-764.844095299362</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.549904047827</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-764.879638696165</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.035543396803</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-764.881064606573</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001425910408</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-764.881103885405</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000039278832</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-764.881123819085</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000019933680</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-764.881126653541</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002834457</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-764.881232776489</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000106122948</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-764.881232878624</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000102134</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-764.881232924918</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000046294</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-764.881233016101</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000091183</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-764.881233025196</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000009095</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-764.881233025731</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000535</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-764.881233025846</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000116</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-764.881233025910</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000064</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-764.881233025879</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000030</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">-764.881233026</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">7.609563170843e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.349371796674e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.538123708919e+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=259882369.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      156346 IEndB=      156346 NGot=   939524096 MDV=   684473420</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   684473420 LenY=   684428035</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=  22578 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    34.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     35 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=1111111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 939523540 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=259736056.</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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">102 vectors produced by pass 0 Test12= 9.47D-15 1.00D-09 XBig12= 3.52D+02 9.53D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 102 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">102 vectors produced by pass 1 Test12= 9.47D-15 1.00D-09 XBig12= 1.57D+02 3.51D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">102 vectors produced by pass 2 Test12= 9.47D-15 1.00D-09 XBig12= 8.03D-01 8.88D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">102 vectors produced by pass 3 Test12= 9.47D-15 1.00D-09 XBig12= 4.30D-04 1.71D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">69 vectors produced by pass 4 Test12= 9.47D-15 1.00D-09 XBig12= 6.61D-08 4.41D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">4 vectors produced by pass 5 Test12= 9.47D-15 1.00D-09 XBig12= 6.27D-12 2.27D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 9.47D-15 1.00D-09 XBig12= 1.53D-15 2.28D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.49D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 483 with 105 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 166.41 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">169.951 24.232 202.833 16.121 -7.906 126.451</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">271.317 65.552 405.509 50.310 -24.201 240.002</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">PT2808.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-04-14T10:07:27.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="64">-18.77120 -14.03057 -14.01709 -10.00264 -9.95564 -9.95400 -9.95265 -9.94405 -9.93546 -9.93403 -9.93277 -9.92329 -9.91479 -9.91068 -9.90702 -9.90644 -9.90468 -9.89848 -0.96715 -0.88889 -0.84030 -0.78285 -0.77102 -0.73485 -0.69658 -0.67941 -0.66852 -0.66440 -0.61603 -0.58093 -0.56072 -0.53100 -0.52804 -0.49866 -0.47050 -0.46536 -0.45542 -0.44296 -0.43375 -0.41674 -0.41051 -0.40186 -0.39978 -0.39215 -0.38542 -0.38156 -0.37032 -0.36209 -0.35849 -0.34628 -0.33622 -0.33128 -0.32005 -0.31615 -0.31109 -0.30464 -0.29947 -0.29348 -0.29076 -0.28885 -0.25993 -0.22348 -0.21435 -0.16989</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="148">-0.08617 -0.03979 -0.02311 -0.01821 -0.01237 0.05639 0.07200 0.07787 0.08227 0.08909 0.09517 0.09610 0.10071 0.10380 0.11525 0.12271 0.12556 0.13060 0.13601 0.14197 0.14218 0.14521 0.16087 0.16453 0.17249 0.17598 0.17835 0.18812 0.19337 0.20538 0.20844 0.21043 0.22595 0.22889 0.23139 0.24278 0.24364 0.25829 0.26264 0.26786 0.28739 0.29220 0.29957 0.30524 0.31150 0.31564 0.32656 0.33569 0.34563 0.35064 0.35517 0.35667 0.36572 0.36996 0.37827 0.38456 0.39174 0.39775 0.40305 0.40461 0.41712 0.42193 0.43256 0.43673 0.45052 0.45579 0.45958 0.46769 0.47201 0.48001 0.48686 0.50934 0.51480 0.52021 0.53530 0.54379 0.55374 0.56880 0.58047 0.60442 0.62151 0.62741 0.63545 0.64190 0.65383 0.66989 0.69780 0.71511 0.72901 0.74844 0.75892 0.76904 0.79125 0.80589 0.84931 0.86150 0.87944 0.89816 0.91618 0.92314 0.92842 0.94903 0.95665 0.97725 0.98725 1.02902 1.03277 1.04140 1.07604 1.09302 1.09951 1.11402 1.12054 1.13720 1.14844 1.16406 1.18422 1.19718 1.20471 1.24283 1.26304 1.29446 1.30912 1.33224 1.35703 1.46227 1.50324 1.51180 1.64550 1.70041 22.32378 22.41408 22.49119 22.53388 22.55249 22.56716 22.58969 22.61249 22.62820 22.64769 22.66660 22.68379 22.69058 22.70665 22.78926 31.48533 31.56870 41.54321</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="34">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="34">O N N 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</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="34">-0.189069 -0.232434 -0.014436 -0.267341 -0.214325 -0.509887 -0.001875 0.273044 -0.538962 0.110559 0.273854 -0.489152 -0.416187 -0.659609 -0.382623 -0.259427 -0.216239 -0.162036 0.250447 0.266575 0.210192 0.252066 0.276071 0.257436 0.242466 0.249591 0.255182 0.238409 0.226703 0.230345 0.257083 0.234072 0.226822 0.222685</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="18">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="18">O N N C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="18">-0.189069 -0.232434 -0.014436 -0.016894 0.052251 -0.047629 0.274196 0.273044 -0.039061 0.110559 0.273854 0.015621 -0.177778 0.054522 -0.148551 -0.032606 0.006446 -0.162036</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">-2.71700816e-01 8.43495111e-01 -1.43122901e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.69950975e+02 2.42317106e+01 2.02832819e+02 1.61211588e+01 -7.90591386e+00 1.26451134e+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">-16.4040 -13.0482 -4.0008 -0.0007 -0.0001 0.0004 27.3296 35.8138 47.1762</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="96">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="96">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="96">27.1912 35.4268 47.0931 80.2285 102.5226 110.1503 132.0964 148.7776 186.6055 246.2380 263.0241 266.6855 296.9293 313.6086 369.1388 383.0531 409.3191 419.1473 475.4285 487.3122 501.8730 530.6607 554.6288 587.8546 601.1920 606.2842 691.1315 741.3687 744.1745 752.5120 786.4005 806.2962 845.5572 855.0703 863.0113 917.3989 921.4115 929.7748 952.2074 964.7412 969.9434 1020.3782 1027.7258 1049.2884 1072.0681 1079.8820 1110.6779 1115.4170 1125.0519 1148.7632 1168.2577 1178.0911 1184.3133 1194.5185 1212.3251 1241.5087 1254.3760 1260.1828 1262.0459 1280.6866 1285.4692 1302.3976 1304.7462 1323.5966 1341.1846 1345.7319 1362.2870 1407.3507 1421.3329 1440.1412 1444.1376 1453.0910 1466.5156 1474.3951 1485.0019 1495.7719 1600.4245 1613.5566 1618.8103 2198.1796 2929.0564 2959.3608 2966.3457 2977.1213 2980.4446 3008.0486 3022.8592 3032.6313 3039.3883 3040.5660 3048.0400 3092.5921 3123.7974 3131.7492 3151.4107 3166.3875</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="96">5.0085 5.5341 5.9863 4.0060 3.4519 2.5044 1.4317 2.7212 3.3721 3.3620 4.0579 3.8572 3.6163 4.9580 3.0005 2.6762 4.6408 3.7004 4.0633 4.8319 3.5820 5.1155 4.4638 4.2590 3.3590 4.1599 4.4766 2.6995 2.9535 1.7516 3.3346 3.5754 1.4373 1.9964 2.3142 2.6292 2.5211 1.4485 3.2170 2.8012 1.3190 2.2626 2.4089 3.4687 1.9632 2.9388 1.6514 1.9533 1.6266 1.1979 1.1432 1.1920 1.7665 2.1683 2.3298 1.9781 1.5566 1.3126 1.4232 1.4973 1.4463 1.5477 1.4067 1.2811 1.4758 2.5914 1.4753 4.0773 1.0912 1.4052 1.0886 1.8904 1.0990 1.1418 1.1801 2.2012 7.3260 9.4051 7.4492 12.4434 1.0483 1.0851 1.0649 1.0602 1.0596 1.0854 1.0860 1.0991 1.0854 1.0981 1.0987 1.0997 1.0871 1.0889 1.0933 1.0999</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="96">0.0022 0.0041 0.0078 0.0152 0.0214 0.0179 0.0147 0.0355 0.0692 0.1201 0.1654 0.1616 0.1879 0.2873 0.2409 0.2314 0.4581 0.3830 0.5411 0.6760 0.5316 0.8487 0.8090 0.8672 0.7153 0.9009 1.2598 0.8742 0.9637 0.5844 1.2150 1.3695 0.6055 0.8600 1.0155 1.3038 1.2611 0.7378 1.7186 1.5361 0.7311 1.3880 1.4991 2.2501 1.3294 2.0192 1.2003 1.4319 1.2131 0.9314 0.9193 0.9747 1.4598 1.8229 2.0174 1.7963 1.4430 1.2282 1.3356 1.4469 1.4081 1.5467 1.4109 1.3223 1.5640 2.7650 1.6131 4.7580 1.2988 1.7172 1.3377 2.3517 1.3925 1.4624 1.5333 2.9016 11.0557 14.4273 11.5015 35.4256 5.2992 5.5992 5.5207 5.5365 5.5457 5.7862 5.8466 5.9557 5.9074 5.9815 6.0142 6.1969 6.2499 6.2926 6.3975 6.4970</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="96">0.2310 11.4971 1.6399 4.3094 0.7401 4.1414 0.5660 1.1213 7.7353 0.7732 2.8986 7.8276 1.9407 1.8750 0.7073 0.3853 0.8639 17.0092 0.4890 2.9507 5.5017 3.3372 4.0295 0.7093 6.7719 10.3405 2.7206 10.4508 10.6134 78.6468 8.0979 5.4654 4.3977 4.8818 6.7608 4.5937 1.7358 2.3681 5.7615 19.3976 0.4644 12.5307 0.4197 0.0824 1.7400 8.7508 3.2276 7.9064 12.5503 1.0103 2.1709 0.6303 24.2692 7.1670 18.8320 26.4617 6.6631 12.0679 59.1805 21.0844 1.4182 4.6023 2.0382 0.8296 4.5048 21.1690 4.6958 11.5693 10.1907 10.2834 21.0833 6.0860 17.4670 28.1333 2.8556 144.9998 4.8454 267.6134 10.6857 9.4744 93.5392 43.4569 26.9837 8.8788 16.4460 2.4243 34.4132 5.6133 23.9714 14.8498 27.8978 8.7717 4.4561 10.8509 24.8966 22.8032</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="34">8 7 7 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</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="9792">-0.01 -0.02 -0.16 -0.08 0.08 0.11 0.10 -0.04 0.24 0.02 -0.03 -0.01 0.02 0.00 0.05 0.02 -0.01 -0.01 -0.01 -0.06 -0.02 0.03 -0.01 -0.05 -0.05 -0.06 -0.10 -0.01 -0.03 -0.07 -0.04 0.06 0.04 0.00 -0.04 -0.02 0.08 -0.05 -0.15 -0.12 0.12 0.22 -0.06 0.09 0.03 0.07 -0.02 -0.15 0.00 0.05 -0.06 0.05 -0.04 0.12 0.00 -0.07 -0.01 0.12 0.01 0.10 0.02 0.04 -0.04 0.05 0.00 0.04 -0.02 -0.11 0.01 -0.13 -0.10 -0.11 -0.03 -0.03 -0.18 0.02 0.04 -0.08 -0.06 -0.12 -0.06 0.13 -0.11 -0.22 -0.09 0.08 0.29 -0.17 0.20 0.22 -0.13 0.13 0.25 -0.11 0.15 0.10 0.11 -0.06 -0.23 -0.01 0.07 -0.07 0.20 -0.09 0.32 0.00 -0.02 -0.04 0.20 0.03 0.16 -0.01 0.00 -0.03 -0.02 0.00 -0.04 -0.01 0.02 -0.07 -0.06 -0.02 -0.09 -0.03 0.00 -0.01 -0.15 -0.01 -0.19 0.02 -0.02 0.04 -0.02 0.00 -0.02 -0.03 0.04 -0.10 -0.04 0.02 0.02 0.02 -0.02 -0.08 -0.04 0.00 0.00 -0.06 0.02 0.04 -0.06 0.01 0.03 0.09 0.04 0.04 0.02 0.00 -0.03 -0.04 -0.01 -0.04 0.00 0.06 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</module>
