<?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-KIMIK2030</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000231202</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">3-Jan-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="2.07387"
                        y3="-1.32922"
                        z3="-0.23091"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.05309"
                        y3="1.28835"
                        z3="0.31328"/>
                  <atom elementType="N"
                        id="a3"
                        x3="3.03835"
                        y3="0.64542"
                        z3="0.40009"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-3.01755"
                        y3="-0.68627"
                        z3="-0.31783"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.55821"
                        y3="0.48331"
                        z3="0.21745"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.53747"
                        y3="-0.52443"
                        z3="-0.13418"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.92295"
                        y3="-0.1651"
                        z3="0.10168"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.90218"
                        y3="0.12416"
                        z3="-0.01907"/>
                  <atom elementType="C"
                        id="a9"
                        x3="4.39292"
                        y3="0.17525"
                        z3="0.22192"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-4.37215"
                        y3="-0.21597"
                        z3="-0.14015"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.86305"
                        y3="2.04868"
                        z3="0.84997"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.84222"
                        y3="-2.0896"
                        z3="-0.76749"/>
                  <atom elementType="C"
                        id="a13"
                        x3="4.73067"
                        y3="-1.14768"
                        z3="0.56295"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-4.70964"
                        y3="1.10699"
                        z3="-0.48131"/>
                  <atom elementType="C"
                        id="a15"
                        x3="5.37353"
                        y3="1.04863"
                        z3="-0.2853"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-5.35303"
                        y3="-1.08925"
                        z3="0.3667"/>
                  <atom elementType="C"
                        id="a17"
                        x3="6.04765"
                        y3="-1.58123"
                        z3="0.40747"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-6.02664"
                        y3="1.54067"
                        z3="-0.32631"/>
                  <atom elementType="C"
                        id="a19"
                        x3="6.68745"
                        y3="0.59688"
                        z3="-0.42676"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-6.66696"
                        y3="-0.63738"
                        z3="0.50768"/>
                  <atom elementType="C"
                        id="a21"
                        x3="7.03055"
                        y3="-0.71285"
                        z3="-0.07949"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-7.0098"
                        y3="0.67239"
                        z3="0.16029"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.38775"
                        y3="0.88239"
                        z3="1.24248"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.48211"
                        y3="1.37124"
                        z3="-0.4490"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-0.4617"
                        y3="-1.41213"
                        z3="0.53262"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-0.36669"
                        y3="-0.92391"
                        z3="-1.15901"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.61552"
                        y3="2.71369"
                        z3="0.00516"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.78345"
                        y3="2.42647"
                        z3="1.32966"/>
                  <atom elementType="H"
                        id="a29"
                        x3="2.06206"
                        y3="2.12257"
                        z3="1.6066"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-2.0409"
                        y3="-2.16365"
                        z3="-1.52376"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-3.76245"
                        y3="-2.46732"
                        z3="-1.24758"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-2.59515"
                        y3="-2.75455"
                        z3="0.07749"/>
                  <atom elementType="H"
                        id="a33"
                        x3="3.9626"
                        y3="-1.83637"
                        z3="0.92209"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-3.94138"
                        y3="1.79561"
                        z3="-0.84019"/>
                  <atom elementType="H"
                        id="a35"
                        x3="5.11853"
                        y3="2.06222"
                        z3="-0.58324"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-5.09825"
                        y3="-2.10287"
                        z3="0.66473"/>
                  <atom elementType="H"
                        id="a37"
                        x3="6.3090"
                        y3="-2.60665"
                        z3="0.66834"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-6.28779"
                        y3="2.56611"
                        z3="-0.58727"/>
                  <atom elementType="H"
                        id="a39"
                        x3="7.44787"
                        y3="1.27221"
                        z3="-0.81737"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-7.42759"
                        y3="-1.31264"
                        z3="0.89801"/>
                  <atom elementType="H"
                        id="a41"
                        x3="8.05551"
                        y3="-1.05769"
                        z3="-0.1932"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-8.03477"
                        y3="1.01733"
                        z3="0.27362"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a23" order="S"/>
                  <bond atomRefs2="a5 a24" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a26" order="S"/>
                  <bond atomRefs2="a6 a25" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a33" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a34" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a35" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a36" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a37" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a38" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a39" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a40" order="S"/>
                  <bond atomRefs2="a21 a41" order="S"/>
                  <bond atomRefs2="a22 a42" order="S"/>
               </bondArray>
               <formula concise="C18H20N2O2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">276.2047999999998</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/C18H20N2O2/c1-19(15-9-5-3-6-10-15)17(21)13-14-18(22)20(2)16-11-7-4-8-12-16/h3-12H,13-14H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,12,21,22,17,19,18,20,13,15,14,16,5,6,9,10,7,8,3,4,1,2/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,21.1,22.1/rA:42O1O1NNCCC3C3C3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s3s5;s2s4s6;s3;s4;s3;s4;s9;s10;s9;s10;s13;s14;s15;s16;s17s19;s18s20;s5;s5;s6;s6;s11;s11;s11;s12;s12;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/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-30316.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=000231202.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">000231202</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="42">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="42">16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="42">15.9949146 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="42">0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="42">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="43">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="43">1 2 3 3 3 4 4 4 5 5 5 5 6 6 6 9 9 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="43">7 8 7 9 11 8 10 12 6 7 23 24 8 25 26 13 15 14 16 27 28 29 30 31 32 17 33 18 34 19 35 20 36 21 37 22 38 21 39 22 40 41 42</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="43">1.2201 1.2201 1.4107 1.4449 1.484 1.4107 1.4449 1.484 1.5296 1.5154 1.1131 1.1128 1.5154 1.1128 1.1131 1.4073 1.4077 1.4073 1.4077 1.1033 1.1045 1.1043 1.1043 1.1045 1.1033 1.3952 1.0923 1.3952 1.0923 1.3966 1.0868 1.3966 1.0868 1.399 1.0899 1.399 1.0899 1.3978 1.0894 1.3978 1.0894 1.0874 1.0874</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="43">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="72">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="72">7 7 9 8 8 10 6 6 6 7 7 23 5 5 5 8 8 25 1 1 3 2 2 4 3 3 13 4 4 14 3 3 3 27 27 28 4 4 4 30 30 31 9 9 17 10 10 18 9 9 19 10 10 20 13 13 21 14 14 22 15 15 21 16 16 22 17 17 19 18 18 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="72">3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="72">9 11 11 10 12 12 7 23 24 23 24 24 8 25 26 25 26 26 3 5 5 4 6 6 13 15 15 14 16 16 27 28 29 28 29 29 30 31 32 31 32 32 17 33 33 18 34 34 19 35 35 20 36 36 21 37 37 22 38 38 21 39 39 22 40 40 19 41 41 20 42 42</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="72">121.884 120.9318 117.1181 121.8845 120.931 117.1181 110.2213 109.7674 109.8176 111.203 110.9314 104.7707 110.2214 109.8175 109.767 110.9294 111.2053 104.7709 120.5349 122.717 116.7482 120.5349 122.7171 116.748 120.0666 119.7094 120.2227 120.0666 119.7098 120.2222 111.3665 110.8952 110.8951 108.2604 108.758 106.4977 110.8946 110.8946 111.3668 106.4965 108.7585 108.2619 119.4487 120.2383 120.2945 119.449 120.2383 120.2943 119.4176 120.9281 119.6462 119.4179 120.9282 119.6458 120.6026 119.4748 119.9226 120.6028 119.4749 119.9223 120.5882 119.5036 119.9071 120.5883 119.5035 119.9071 119.7116 120.118 120.1693 119.7113 120.118 120.1695</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="72">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="97">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="97">9 9 11 11 7 7 11 11 7 7 7 9 9 9 10 10 12 12 8 8 12 12 8 8 8 10 10 10 7 7 7 23 23 23 24 24 24 6 6 23 23 24 24 5 5 25 25 26 26 3 3 15 15 3 3 13 13 4 4 16 16 4 4 14 14 9 9 33 33 10 10 34 34 9 9 35 35 10 10 36 36 13 13 37 37 14 14 38 38 15 15 39 39 16 16 40 40</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="97">3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="97">7 7 7 7 9 9 9 9 11 11 11 11 11 11 8 8 8 8 10 10 10 10 12 12 12 12 12 12 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="97">1 5 1 5 13 15 13 15 27 28 29 27 28 29 2 6 2 6 14 16 14 16 30 31 32 30 31 32 8 25 26 8 25 26 8 25 26 1 3 1 3 1 3 2 4 2 4 2 4 17 33 17 33 19 35 19 35 18 34 18 34 20 36 20 36 21 37 21 37 22 38 22 38 21 39 21 39 22 40 22 40 19 41 19 41 20 42 20 42 17 41 17 41 18 42 18 42</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="97">5.1405 -174.8864 -177.9027 2.0704 -39.906 140.5203 143.0268 -36.5469 -76.9534 162.416 44.3096 100.1435 -20.4871 -138.5935 -5.1478 174.8798 177.8993 -2.0732 39.9028 -140.5238 -143.0337 36.5397 -44.3064 -162.4106 76.957 138.6004 20.4962 -100.1362 -179.9725 57.5215 -57.154 57.2116 -65.2944 -179.9699 -57.464 -179.97 65.3545 0.1078 -179.8647 122.0784 -57.8941 -121.7433 58.2842 -0.1197 179.8521 121.73 -58.2982 -122.0913 57.8805 -178.8931 2.6658 0.6784 -177.7627 178.5659 -2.4717 -1.0071 177.9552 178.8935 -2.6646 -0.6777 177.7642 -178.566 2.4714 1.0067 -177.9559 0.167 -179.7987 178.6071 -1.3585 -0.1673 179.7985 -178.6084 1.3574 0.496 -179.8838 -178.4798 1.1404 -0.4961 179.8838 178.48 -1.1402 -0.6765 179.7158 179.2889 -0.3187 0.6764 -179.7157 -179.2892 0.3187 0.3405 179.948 -179.2781 0.3293 -0.3402 -179.9479 179.2784 -0.3293</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="97">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">222</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">252</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">42</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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= 14878 NPrTT= 75988 LenC2= 11691 LenP2D= 36443.</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= 260 RedAO= T EigKep= 8.46D-04 NBF= 260</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260</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 9 out of a maximum of 222</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="120">0.00137 0.00374 0.00530 0.00563 0.00581 0.00966 0.00972 0.01034 0.01039 0.01098 0.01546 0.01550 0.01721 0.01833 0.02007 0.02025 0.02056 0.02064 0.02073 0.02086 0.02105 0.02106 0.02110 0.02111 0.02120 0.02121 0.02126 0.02129 0.02131 0.02131 0.03611 0.04193 0.04212 0.05449 0.05503 0.07009 0.07074 0.07380 0.07406 0.09070 0.09168 0.12398 0.12676 0.15747 0.15992 0.15997 0.15998 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16014 0.16016 0.16114 0.16156 0.21760 0.21841 0.21981 0.22000 0.22000 0.22161 0.22942 0.23474 0.24461 0.24755 0.24898 0.24932 0.24989 0.24999 0.25001 0.25148 0.29479 0.30508 0.30816 0.31889 0.32273 0.32303 0.32312 0.32611 0.33175 0.33187 0.33208 0.33265 0.33323 0.33498 0.34090 0.34117 0.34543 0.34555 0.34826 0.34834 0.34877 0.34914 0.35118 0.35146 0.35178 0.35183 0.38122 0.38924 0.40396 0.41243 0.41406 0.41591 0.43891 0.44323 0.44818 0.45259 0.45439 0.45895 0.45982 0.46322 0.47325 0.53313 0.56381 0.76878 0.95354</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-7.46666042D-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">0.00215217 0.00000251 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000174 0.00000053 0.00000053</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="212">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="212">2.40013 2.40014 2.66176 2.73265 2.80129 2.66176 2.73266 2.80129 2.90342 2.90075 2.09289 2.08797 2.90075 2.08797 2.09289 2.68609 2.68539 2.68609 2.68539 2.09296 2.08152 2.07733 2.07733 2.08152 2.09296 2.66587 2.05997 2.66587 2.05997 2.66747 2.06858 2.66746 2.06858 2.67231 2.07080 2.67231 2.07080 2.66905 2.07076 2.66905 2.07076 2.06979 2.06979 2.13289 2.10331 2.04294 2.13293 2.10328 2.04293 1.93300 1.90655 1.91443 1.92876 1.94246 1.83610 1.93300 1.91444 1.90654 1.94246 1.92875 1.83610 2.13931 2.11013 2.03371 2.13933 2.11013 2.03369 2.12534 2.08002 2.07746 2.12537 2.08000 2.07745 1.96088 1.90415 1.92839 1.89775 1.88927 1.88150 1.92839 1.90415 1.96088 1.88150 1.88928 1.89776 2.09281 2.09052 2.09975 2.09281 2.09052 2.09975 2.10363 2.10090 2.07846 2.10364 2.10090 2.07846 2.11241 2.07704 2.09373 2.11241 2.07703 2.09373 2.10170 2.08335 2.09810 2.10171 2.08335 2.09810 2.07835 2.10267 2.10216 2.07835 2.10267 2.10216 0.05841 -3.07522 3.10060 -0.03303 -0.62672 2.54423 2.61102 -0.50121 -1.50128 2.67610 0.61059 1.54589 -0.55992 -2.62543 -0.05844 3.07521 -3.10065 0.03300 0.62675 -2.54422 -2.61097 0.50125 -0.61055 -2.67605 1.50132 2.62545 0.55994 -1.54587 -3.14146 0.99088 -1.01317 1.01344 -1.13741 -3.14146 -0.99061 -3.14146 1.13767 -0.09178 3.04200 2.02344 -1.12597 -2.22635 0.90743 0.09190 -3.04189 2.22649 -0.90730 -2.02331 1.12608 -3.11102 0.04597 0.00126 -3.12494 3.10868 -0.05419 -0.00436 3.11595 3.11101 -0.04597 -0.00125 3.12496 -3.10868 0.05420 0.00435 -3.11595 0.00218 3.13926 3.12829 -0.01781 -0.00217 -3.13925 -3.12830 0.01781 0.00407 3.13753 -3.11651 0.01695 -0.00407 -3.13753 3.11651 -0.01695 -0.00250 3.14016 -3.13954 0.00312 0.00249 -3.14016 3.13953 -0.00313 -0.00063 3.13990 -3.13402 0.00651 0.00063 -3.13990 3.13402 -0.00651</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="212">0.00014 0.00014 -0.00006 -0.00004 -0.00005 -0.00006 -0.00004 -0.00005 0.00000 0.00003 -0.00006 0.00003 0.00004 0.00003 -0.00006 0.00000 0.00010 -0.00001 0.00009 0.00000 -0.00003 0.00004 0.00003 -0.00003 0.00000 -0.00002 0.00001 -0.00002 0.00001 -0.00006 0.00000 -0.00006 0.00000 -0.00005 0.00000 -0.00005 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00005 -0.00021 0.00026 -0.00007 -0.00019 0.00026 0.00000 0.00000 0.00003 0.00002 -0.00005 0.00000 0.00000 0.00003 0.00000 -0.00005 0.00002 0.00000 0.00001 0.00009 -0.00010 0.00000 0.00009 -0.00009 0.00001 0.00007 -0.00008 0.00000 0.00008 -0.00008 0.00001 0.00003 -0.00003 0.00000 0.00000 0.00000 -0.00003 0.00003 0.00001 0.00000 0.00000 0.00000 0.00003 -0.00001 -0.00002 0.00003 -0.00001 -0.00001 0.00004 0.00001 -0.00005 0.00004 0.00001 -0.00005 0.00004 -0.00004 0.00000 0.00004 -0.00004 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00003 0.00001 0.00001 -0.00003 0.00001 0.00001 -0.00002 -0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00004 0.00002 -0.00002 0.00002 0.00000 -0.00004 0.00000 -0.00002 0.00000 0.00000 0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="212">0.00004 0.00004 0.00005 -0.00002 -0.00011 0.00005 -0.00002 -0.00011 0.00008 0.00010 -0.00008 0.00004 0.00010 0.00004 -0.00008 0.00009 0.00016 0.00009 0.00016 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00003 -0.00002 0.00003 -0.00002 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00003 0.00001 0.00003 0.00004 0.00003 0.00004 0.00003 0.00003 0.00003 0.00011 -0.00023 0.00014 0.00010 -0.00023 0.00015 -0.00008 0.00003 0.00012 0.00028 -0.00037 0.00004 -0.00008 0.00012 0.00003 -0.00037 0.00028 0.00004 0.00016 0.00011 -0.00027 0.00015 0.00011 -0.00027 0.00019 -0.00004 -0.00017 0.00019 -0.00003 -0.00016 -0.00003 -0.00002 -0.00010 0.00011 -0.00010 0.00016 -0.00010 -0.00002 -0.00003 0.00016 -0.00010 0.00011 0.00004 -0.00005 0.00002 0.00004 -0.00005 0.00002 0.00010 0.00011 -0.00022 0.00010 0.00011 -0.00022 0.00009 -0.00010 0.00001 0.00009 -0.00010 0.00001 0.00002 -0.00006 0.00004 0.00002 -0.00006 0.00004 -0.00009 0.00005 0.00004 -0.00009 0.00005 0.00004 -0.00009 0.00003 0.00019 0.00031 0.00233 0.00258 0.00208 0.00234 -0.00271 -0.00281 -0.00293 -0.00244 -0.00255 -0.00267 0.00009 -0.00004 -0.00019 -0.00032 -0.00234 -0.00260 -0.00210 -0.00235 0.00292 0.00281 0.00270 0.00266 0.00254 0.00244 -0.00001 0.00044 0.00031 -0.00032 0.00013 -0.00001 -0.00045 -0.00001 -0.00014 -0.00100 -0.00112 -0.00084 -0.00096 -0.00084 -0.00096 0.00100 0.00112 0.00083 0.00096 0.00083 0.00096 0.00018 0.00012 -0.00007 -0.00013 -0.00011 -0.00020 0.00013 0.00004 -0.00018 -0.00012 0.00007 0.00013 0.00011 0.00020 -0.00013 -0.00004 -0.00005 -0.00006 0.00001 0.00000 0.00005 0.00006 -0.00001 0.00000 -0.00007 -0.00013 0.00001 -0.00004 0.00007 0.00013 -0.00001 0.00004 0.00011 0.00001 0.00012 0.00002 -0.00011 -0.00001 -0.00012 -0.00002 -0.00004 0.00005 0.00001 0.00011 0.00004 -0.00005 -0.00001 -0.00010</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="212">0.00008 0.00008 0.00019 -0.00009 -0.00007 0.00018 -0.00011 -0.00006 -0.00007 0.00017 -0.00016 0.00005 0.00018 0.00005 -0.00016 0.00005 0.00018 0.00004 0.00018 0.00000 -0.00005 0.00001 0.00001 -0.00005 0.00000 -0.00003 -0.00001 -0.00003 -0.00001 -0.00011 -0.00001 -0.00011 -0.00001 -0.00012 0.00000 -0.00012 0.00000 0.00001 -0.00002 0.00001 -0.00002 -0.00003 -0.00003 -0.00007 -0.00040 0.00050 -0.00013 -0.00035 0.00051 -0.00005 0.00009 -0.00005 0.00026 -0.00044 0.00021 -0.00006 -0.00005 0.00009 -0.00043 0.00026 0.00021 -0.00005 -0.00010 0.00015 -0.00009 -0.00010 0.00019 0.00029 0.00008 -0.00034 0.00026 0.00011 -0.00033 0.00002 0.00019 -0.00001 -0.00004 0.00000 -0.00019 0.00000 0.00019 0.00002 -0.00019 0.00000 -0.00004 0.00011 0.00000 -0.00012 0.00011 0.00000 -0.00011 0.00021 0.00003 -0.00025 0.00021 0.00003 -0.00025 0.00015 -0.00020 0.00006 0.00014 -0.00020 0.00006 0.00003 -0.00008 0.00005 0.00003 -0.00008 0.00005 -0.00016 0.00008 0.00008 -0.00016 0.00008 0.00008 -0.00032 -0.00002 0.00011 0.00041 0.00088 -0.00027 0.00051 -0.00064 0.00012 0.00002 0.00014 0.00050 0.00040 0.00052 0.00030 0.00002 -0.00017 -0.00046 -0.00105 0.00015 -0.00064 0.00057 -0.00017 -0.00006 -0.00015 -0.00059 -0.00048 -0.00057 0.00000 0.00062 0.00035 -0.00035 0.00027 0.00000 -0.00062 0.00000 -0.00027 0.00199 0.00169 0.00224 0.00195 0.00239 0.00210 -0.00202 -0.00174 -0.00243 -0.00215 -0.00227 -0.00199 -0.00059 -0.00061 0.00056 0.00054 0.00064 0.00020 -0.00049 -0.00092 0.00062 0.00063 -0.00059 -0.00058 -0.00066 -0.00023 0.00052 0.00094 -0.00019 -0.00011 -0.00017 -0.00009 0.00019 0.00011 0.00018 0.00010 0.00004 0.00005 0.00046 0.00048 -0.00005 -0.00006 -0.00047 -0.00048 -0.00026 0.00011 -0.00034 0.00002 0.00028 -0.00010 0.00036 -0.00002 0.00034 -0.00003 0.00033 -0.00004 -0.00035 0.00004 -0.00034 0.00004</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="212">0.00012 0.00012 0.00023 -0.00011 -0.00018 0.00023 -0.00012 -0.00017 0.00001 0.00028 -0.00024 0.00010 0.00028 0.00010 -0.00024 0.00014 0.00034 0.00013 0.00034 0.00000 -0.00005 0.00000 0.00000 -0.00005 0.00000 -0.00001 -0.00004 -0.00001 -0.00003 -0.00013 0.00000 -0.00013 0.00000 -0.00011 0.00003 -0.00011 0.00003 0.00005 0.00001 0.00005 0.00001 0.00000 0.00000 0.00004 -0.00063 0.00064 -0.00003 -0.00057 0.00066 -0.00013 0.00012 0.00007 0.00054 -0.00081 0.00025 -0.00014 0.00007 0.00011 -0.00080 0.00054 0.00025 0.00011 0.00002 -0.00012 0.00006 0.00002 -0.00008 0.00049 0.00005 -0.00051 0.00045 0.00008 -0.00050 0.00000 0.00017 -0.00011 0.00007 -0.00010 -0.00003 -0.00010 0.00017 0.00000 -0.00004 -0.00010 0.00007 0.00015 -0.00005 -0.00010 0.00015 -0.00006 -0.00009 0.00032 0.00014 -0.00047 0.00031 0.00014 -0.00046 0.00024 -0.00031 0.00007 0.00024 -0.00031 0.00007 0.00005 -0.00014 0.00009 0.00004 -0.00014 0.00009 -0.00025 0.00013 0.00012 -0.00024 0.00012 0.00012 -0.00041 0.00001 0.00030 0.00072 0.00321 0.00232 0.00259 0.00170 -0.00259 -0.00279 -0.00279 -0.00194 -0.00214 -0.00214 0.00039 -0.00002 -0.00036 -0.00077 -0.00339 -0.00244 -0.00273 -0.00178 0.00275 0.00275 0.00255 0.00207 0.00207 0.00187 -0.00001 0.00106 0.00065 -0.00067 0.00039 -0.00001 -0.00107 -0.00001 -0.00041 0.00098 0.00057 0.00140 0.00099 0.00155 0.00113 -0.00102 -0.00062 -0.00159 -0.00119 -0.00144 -0.00103 -0.00041 -0.00049 0.00050 0.00041 0.00053 0.00001 -0.00036 -0.00088 0.00044 0.00051 -0.00052 -0.00045 -0.00055 -0.00004 0.00039 0.00090 -0.00024 -0.00017 -0.00016 -0.00008 0.00024 0.00017 0.00017 0.00010 -0.00003 -0.00007 0.00047 0.00043 0.00002 0.00006 -0.00048 -0.00043 -0.00016 0.00012 -0.00023 0.00005 0.00017 -0.00011 0.00025 -0.00004 0.00029 0.00002 0.00034 0.00006 -0.00030 -0.00002 -0.00035 -0.00006</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="212">2.40025 2.40025 2.66199 2.73254 2.80111 2.66199 2.73253 2.80112 2.90343 2.90103 2.09265 2.08806 2.90103 2.08806 2.09265 2.68623 2.68573 2.68622 2.68573 2.09296 2.08147 2.07733 2.07733 2.08147 2.09296 2.66587 2.05994 2.66587 2.05994 2.66734 2.06858 2.66734 2.06858 2.67220 2.07083 2.67220 2.07083 2.66910 2.07077 2.66910 2.07077 2.06979 2.06979 2.13293 2.10269 2.04358 2.13290 2.10271 2.04359 1.93287 1.90666 1.91450 1.92929 1.94165 1.83635 1.93287 1.91451 1.90665 1.94165 1.92929 1.83636 2.13942 2.11015 2.03359 2.13939 2.11015 2.03361 2.12583 2.08006 2.07695 2.12582 2.08008 2.07695 1.96088 1.90432 1.92829 1.89783 1.88917 1.88147 1.92829 1.90431 1.96088 1.88147 1.88918 1.89782 2.09296 2.09047 2.09965 2.09296 2.09047 2.09966 2.10395 2.10104 2.07799 2.10395 2.10104 2.07799 2.11265 2.07673 2.09380 2.11265 2.07673 2.09380 2.10175 2.08321 2.09820 2.10175 2.08321 2.09820 2.07810 2.10280 2.10228 2.07810 2.10280 2.10228 0.05800 -3.07521 3.10090 -0.03231 -0.62351 2.54655 2.61361 -0.49951 -1.50386 2.67331 0.60780 1.54395 -0.56206 -2.62758 -0.05805 3.07519 -3.10102 0.03223 0.62336 -2.54667 -2.61370 0.49946 -0.60780 -2.67330 1.50387 2.62752 0.56201 -1.54400 -3.14146 0.99193 -1.01252 1.01277 -1.13702 -3.14147 -0.99168 -3.14147 1.13726 -0.09080 3.04257 2.02484 -1.12498 -2.22480 0.90856 0.09088 -3.04251 2.22490 -0.90849 -2.02475 1.12505 -3.11142 0.04548 0.00175 -3.12453 3.10921 -0.05419 -0.00472 3.11507 3.11145 -0.04546 -0.00177 3.12451 -3.10923 0.05416 0.00474 -3.11505 0.00193 3.13909 3.12814 -0.01790 -0.00193 -3.13909 -3.12813 0.01791 0.00404 3.13746 -3.11603 0.01739 -0.00405 -3.13747 3.11603 -0.01739 -0.00266 3.14028 -3.13977 0.00317 0.00267 -3.14028 3.13978 -0.00317 -0.00033 3.13992 -3.13368 0.00657 0.00033 -3.13992 3.13367 -0.00657</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">0.000262 0.000045 0.008309 0.002152</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">-9.169984e-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="43">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="43">1 2 3 3 3 4 4 4 5 5 5 5 6 6 6 9 9 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="43">7 8 7 9 11 8 10 12 6 7 23 24 8 25 26 13 15 14 16 27 28 29 30 31 32 17 33 18 34 19 35 20 36 21 37 22 38 21 39 22 40 41 42</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="43">1.2701 1.2701 1.4085 1.4461 1.4824 1.4085 1.4461 1.4824 1.5364 1.535 1.1075 1.1049 1.535 1.1049 1.1075 1.4214 1.421 1.4214 1.421 1.1075 1.1015 1.0993 1.0993 1.1015 1.1075 1.4107 1.0901 1.4107 1.0901 1.4116 1.0946 1.4116 1.0946 1.4141 1.0958 1.4141 1.0958 1.4124 1.0958 1.4124 1.0958 1.0953 1.0953</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="43">-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-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 =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-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 =   -0.0001|-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</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="72">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="72">7 7 9 8 8 10 6 6 6 7 7 23 5 5 5 8 8 25 1 1 3 2 2 4 3 3 13 4 4 14 3 3 3 27 27 28 4 4 4 30 30 31 9 9 17 10 10 18 9 9 19 10 10 20 13 13 21 14 14 22 15 15 21 16 16 22 17 17 19 18 18 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="72">3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="72">9 11 11 10 12 12 7 23 24 23 24 24 8 25 26 25 26 26 3 5 5 4 6 6 13 15 15 14 16 16 27 28 29 28 29 29 30 31 32 31 32 32 17 33 33 18 34 34 19 35 35 20 36 36 21 37 37 22 38 38 21 39 39 22 40 40 19 41 41 20 42 42</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="72">122.2057 120.511 117.0516 122.2079 120.5092 117.0513 110.7527 109.2371 109.6886 110.5096 111.2947 105.2011 110.7529 109.6894 109.2366 111.2945 110.5094 105.2009 122.5735 120.9017 116.5232 122.5748 120.9017 116.5219 121.7733 119.1762 119.0295 121.7746 119.1752 119.0292 112.3503 109.0996 110.4888 108.7333 108.2474 107.8022 110.4884 109.0996 112.3504 107.8022 108.2476 108.7335 119.909 119.7782 120.3069 119.909 119.7782 120.3069 120.5293 120.3727 119.087 120.5295 120.3727 119.0868 121.0323 119.0055 119.9618 121.0324 119.0053 119.9617 120.4188 119.3671 120.2124 120.4188 119.3671 120.2124 119.0806 120.4742 120.4451 119.0804 120.4744 120.4452</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="72">-DE/DX =    0.0|-DE/DX =   -0.0002|-DE/DX =    0.0003|-DE/DX =   -0.0001|-DE/DX =   -0.0002|-DE/DX =    0.0003|-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 =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-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 =   -0.0001|-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</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="96">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="96">9 9 11 11 7 7 11 11 7 7 7 9 9 9 10 10 12 12 8 8 12 12 8 8 8 10 10 10 7 7 7 23 23 23 24 24 24 6 6 23 23 24 24 5 5 25 25 26 26 3 3 15 15 3 3 13 13 4 4 16 16 4 4 14 14 9 9 33 33 10 10 34 34 9 9 35 35 10 10 36 36 13 13 37 37 14 14 38 38 15 15 39 39 16 16 40</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="96">3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="96">7 7 7 7 9 9 9 9 11 11 11 11 11 11 8 8 8 8 10 10 10 10 12 12 12 12 12 12 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="96">1 5 1 5 13 15 13 15 27 28 29 27 28 29 2 6 2 6 14 16 14 16 30 31 32 30 31 32 8 25 26 8 25 26 8 25 26 1 3 1 3 1 3 2 4 2 4 2 4 17 33 17 33 19 35 19 35 18 34 18 34 20 36 20 36 21 37 21 37 22 38 22 38 21 39 21 39 22 40 22 40 19 41 19 41 20 42 20 42 17 41 17 41 18 42 18</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="96">3.3467 -176.1972 177.6514 -1.8926 -35.9086 145.7737 149.6003 -28.7174 -86.0168 153.3292 34.984 88.573 -32.081 -150.4262 -3.3483 176.1968 -177.6544 1.8907 35.9102 -145.7731 -149.5975 28.7192 -34.9817 -153.3265 86.0192 150.427 32.0822 -88.5721 -179.9921 56.7731 -58.0506 58.0659 -65.1689 -179.9925 -56.7577 -179.9925 65.1839 -5.2586 174.2935 115.9347 -64.5132 -127.5605 51.9916 5.2657 -174.2875 127.5686 -51.9847 -115.9271 64.5197 -178.2481 2.6339 0.072 -179.046 178.1144 -3.1049 -0.2499 178.5308 178.2476 -2.6341 -0.0715 179.0468 -178.1142 3.1055 0.2492 -178.5311 0.1246 179.8662 179.2379 -1.0206 -0.1245 -179.8661 -179.2381 1.0203 0.2335 179.7675 -178.5627 0.9714 -0.2331 -179.7672 178.5627 -0.9714 -0.1433 179.9181 -179.8824 0.1789 0.1429 -179.9181 179.8819 -0.1791 -0.0358 179.9029 -179.5659 0.3728 0.036 -179.903 179.5662</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="96">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="2.073871"
                                 y3="-1.329218"
                                 z3="-0.230914">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.053088"
                                 y3="1.288346"
                                 z3="0.313275">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="3.038347"
                                 y3="0.645417"
                                 z3="0.40009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-3.017553"
                                 y3="-0.686269"
                                 z3="-0.317827">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.558209"
                                 y3="0.483308"
                                 z3="0.217445">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.537466"
                                 y3="-0.524434"
                                 z3="-0.134184">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.922954"
                                 y3="-0.165099"
                                 z3="0.101677">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.902177"
                                 y3="0.12416"
                                 z3="-0.019071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="4.392922"
                                 y3="0.175245"
                                 z3="0.221915">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-4.372146"
                                 y3="-0.215969"
                                 z3="-0.140151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.863049"
                                 y3="2.048676"
                                 z3="0.849974">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.842219"
                                 y3="-2.089598"
                                 z3="-0.767493">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="4.730666"
                                 y3="-1.147679"
                                 z3="0.562948">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.709642"
                                 y3="1.10699"
                                 z3="-0.481311">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="5.37353"
                                 y3="1.048626"
                                 z3="-0.285302">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-5.353033"
                                 y3="-1.089251"
                                 z3="0.366701">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="6.047649"
                                 y3="-1.581226"
                                 z3="0.407468">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-6.026637"
                                 y3="1.540667"
                                 z3="-0.326311">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="6.687448"
                                 y3="0.596881"
                                 z3="-0.42676">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-6.666958"
                                 y3="-0.637376"
                                 z3="0.507676">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="7.030547"
                                 y3="-0.712851"
                                 z3="-0.079494">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-7.009802"
                                 y3="0.67239"
                                 z3="0.160291">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.38775"
                                 y3="0.882385"
                                 z3="1.242479">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.482109"
                                 y3="1.371241"
                                 z3="-0.449003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.461701"
                                 y3="-1.412125"
                                 z3="0.532624">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.366693"
                                 y3="-0.923913"
                                 z3="-1.159011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.615519"
                                 y3="2.713687"
                                 z3="0.005162">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.783453"
                                 y3="2.426475"
                                 z3="1.329657">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.062058"
                                 y3="2.12257"
                                 z3="1.606595">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.040896"
                                 y3="-2.163652"
                                 z3="-1.523758">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.762445"
                                 y3="-2.467315"
                                 z3="-1.247576">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-2.595148"
                                 y3="-2.754554"
                                 z3="0.077487">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="3.962599"
                                 y3="-1.836373"
                                 z3="0.922086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.941382"
                                 y3="1.795605"
                                 z3="-0.840188">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="5.118533"
                                 y3="2.062222"
                                 z3="-0.583241">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-5.098255"
                                 y3="-2.102873"
                                 z3="0.664728">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="6.308996"
                                 y3="-2.606648"
                                 z3="0.668335">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-6.287789"
                                 y3="2.566113"
                                 z3="-0.587273">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="7.447872"
                                 y3="1.272213"
                                 z3="-0.817373">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-7.427591"
                                 y3="-1.312636"
                                 z3="0.898006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="8.055507"
                                 y3="-1.05769"
                                 z3="-0.193195">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-8.034769"
                                 y3="1.017332"
                                 z3="0.273616">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a26" order="S"/>
                           <bond atomRefs2="a6 a25" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a35" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a37" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a38" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a39" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a40" order="S"/>
                           <bond atomRefs2="a21 a41" order="S"/>
                           <bond atomRefs2="a22 a42" order="S"/>
                        </bondArray>
                        <formula concise="C18H20N2O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">276.2047999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H20N2O2/c1-19(15-9-5-3-6-10-15)17(21)13-14-18(22)20(2)16-11-7-4-8-12-16/h3-12H,13-14H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,12,21,22,17,19,18,20,13,15,14,16,5,6,9,10,7,8,3,4,1,2/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,21.1,22.1/rA:42O1O1NNCCC3C3C3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s3s5;s2s4s6;s3;s4;s3;s4;s9;s10;s9;s10;s13;s14;s15;s16;s17s19;s18s20;s5;s5;s6;s6;s11;s11;s11;s12;s12;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="903">0.000000 4.917273 0.000000 2.286387 5.132602 0.000000 5.132595 2.286392 6.242012 0.000000 2.404892 2.734253 2.492132 3.800066 0.000000 2.734249 2.404891 3.800058 2.492137 1.529605 0.000000 1.220068 4.238654 1.410705 4.985600 1.515375 2.497683 0.000000 4.238649 1.220064 4.985597 1.410714 2.497684 1.515375 3.837952 0.000000 2.801153 6.542047 1.444881 7.479884 3.847070 4.992503 2.496204 6.299917 0.000000 6.542071 2.801176 7.479923 1.444878 4.992521 3.847071 6.299949 2.496216 8.781262 0.000000 3.633358 5.003454 1.484002 6.589777 2.857054 4.376410 2.518834 5.212138 2.498942 7.645718 0.000000 5.003402 3.633358 6.589735 1.484006 4.376398 2.857045 5.212104 2.518837 7.645633 2.498944 7.231293 0.000000 2.778801 7.212203 2.470963 7.811758 4.493205 5.350481 3.010229 6.778711 1.407303 9.177343 3.713093 7.746346 0.000000 7.212063 2.778765 7.811610 2.470965 5.350467 4.493228 6.778600 3.010229 9.177110 1.407307 7.746273 3.713131 9.761835 0.000000 4.067536 7.454557 2.466864 8.568617 4.874388 6.118597 3.678227 7.339035 1.407713 9.828452 2.931120 8.807922 2.440606 10.085246 0.000000 7.454772 4.067611 8.568865 2.466868 6.118660 4.874381 7.339229 3.678260 9.828711 1.407714 8.808186 2.931088 10.085778 2.440605 10.956951 0.000000 4.032611 8.594490 3.743513 9.138101 5.867909 6.691333 4.371731 8.141868 2.420277 10.523115 4.849090 8.981577 1.395199 11.123657 2.801872 11.411365 0.000000 8.594392 4.032596 9.138001 3.743515 6.691328 5.867926 8.141794 4.371734 10.522934 2.420282 8.981550 4.849122 11.123738 1.395198 11.410854 2.801870 12.492919 0.000000 5.003329 8.799020 3.741921 9.790066 6.164047 7.317262 4.853891 8.612278 2.421447 11.093128 4.285299 9.906958 2.802143 11.408630 1.396590 12.183834 2.418559 12.749462 0.000000 8.799219 5.003398 9.790305 3.741925 7.317322 6.164042 8.612460 4.853920 11.093375 2.421451 9.907223 4.285281 11.409176 2.802141 12.183791 1.396590 12.749985 2.418557 13.443836 0.000000 4.997147 9.309752 4.244120 10.050961 6.588636 7.570556 5.140074 8.972056 2.799398 11.413675 5.085074 9.992011 2.427192 11.887191 2.427110 12.397331 1.399034 13.252521 1.397751 13.710292 0.000000 9.309812 4.997181 10.051046 4.244126 7.570588 6.588645 8.972121 5.140093 11.413723 2.799406 9.992148 5.085087 11.887530 2.427193 12.397057 2.427111 13.252808 1.399035 13.710032 1.397750 14.110556 0.000000 3.147234 2.643088 2.791315 4.060950 1.113110 2.174940 2.180712 2.722164 4.193209 5.076875 2.764308 4.827564 4.841884 5.385657 5.217255 6.132775 6.229051 6.636173 6.523348 7.253862 6.958386 7.479238 0.000000 3.142252 2.648615 2.789647 4.061796 1.112820 2.175368 2.177068 2.724862 4.144273 5.116485 2.795556 4.809366 5.041750 5.198572 4.904781 6.385004 6.358132 6.512107 6.253508 7.487252 6.882007 7.549064 1.763234 0.000000 2.649338 3.142160 4.062189 2.789716 2.175367 1.112820 2.725320 2.177042 5.116996 4.144273 4.809555 2.795736 5.199185 5.041727 6.385469 4.904784 6.512749 6.358086 7.487780 6.253485 7.549666 6.881966 2.547594 3.098628 0.000000 2.642345 3.147323 4.060528 2.791258 2.174936 1.113112 2.721694 2.180741 5.076321 4.193199 4.827374 2.764116 5.385005 4.842009 6.132246 5.217156 6.635488 6.229166 7.253269 6.523288 7.478574 6.958422 3.098234 2.548001 1.763237 0.000000 4.085853 4.891055 2.147671 6.587528 3.041739 4.521743 2.962494 5.207285 3.106418 7.578355 1.103276 7.311323 4.437918 7.515059 3.234721 8.836904 5.512499 8.727698 4.609559 9.881626 5.589347 9.840618 3.138085 2.561223 5.173956 4.845722 0.000000 4.411721 6.032709 2.142766 7.658790 3.926208 5.433326 3.418428 6.280614 2.581972 8.698083 1.104523 8.288093 3.776193 8.783696 2.652340 9.836818 4.694538 9.988231 3.855594 10.921260 4.731247 10.997208 3.731302 3.895641 5.778533 5.885769 1.789091 0.000000 3.910424 4.393522 2.142610 6.115180 2.622686 4.098105 2.741816 4.727747 3.338014 7.065329 1.104320 6.886987 4.348011 7.158678 3.962130 8.175372 5.571440 8.336769 5.277925 9.220664 5.963924 9.300186 2.115171 2.699299 4.474019 4.777914 1.794527 1.769817 0.000000 4.393066 3.910387 6.114799 2.142613 4.097991 2.622642 4.727405 2.741790 7.064830 3.338048 6.886725 1.104328 7.158254 4.348103 8.174730 3.962124 8.336271 5.571534 9.219975 5.277944 9.299559 5.963990 4.777942 4.473938 2.699510 2.114935 6.914350 7.945709 6.708580 0.000000 6.032533 4.411706 7.658634 2.142760 5.433278 3.926184 6.280481 3.418415 8.697847 2.581992 8.288007 1.104521 8.783642 3.776242 9.836354 2.652343 9.988106 4.694594 10.920774 3.855617 10.996874 4.731296 5.885999 5.778276 3.895825 3.731094 8.312073 9.355848 7.945953 1.769808 0.000000 4.891465 4.085886 6.587878 2.147674 4.521836 3.041759 5.207601 2.962520 7.578767 3.106365 7.311612 1.103269 7.515668 4.437889 8.837173 3.234626 8.728317 5.512449 9.881952 4.609462 9.841097 5.589273 4.845845 5.173866 2.561418 3.137863 7.553671 8.312493 6.914772 1.794532 1.789100 0.000000 2.270222 6.806101 2.699260 7.182106 4.179391 4.804943 2.761590 6.255003 2.173022 8.556987 4.038294 7.016007 1.092340 9.265024 3.430996 9.362032 2.162722 10.618273 3.894215 10.704990 3.417275 11.281303 4.502648 4.927726 4.461625 4.889409 4.833055 4.286033 4.444529 6.490856 8.048716 6.675361 0.000000 6.805807 2.270120 7.181771 2.699263 4.804896 4.179434 6.254751 2.761579 8.556533 2.173025 7.015766 4.038347 9.264779 1.092340 9.361275 3.430996 10.617927 2.162719 10.704200 3.894213 11.280702 3.417275 4.890077 4.460985 4.927710 4.502869 6.674612 8.048559 6.491144 4.444641 4.286079 4.833055 8.875235 0.000000 4.571211 7.268753 2.702120 8.591888 4.891894 6.235605 3.954971 7.305117 2.176113 9.770336 2.672358 8.980263 3.430402 9.875013 1.086816 10.976697 3.888377 11.160325 2.152488 12.139841 3.407431 12.230330 5.206302 4.689552 6.667477 6.271859 2.652490 2.360995 3.760460 8.366601 9.991487 9.118046 4.336039 9.067478 0.000000 7.269120 4.571316 8.592289 2.702129 6.235702 4.891884 7.305434 3.955019 9.770790 2.176114 8.980648 2.672290 9.875750 3.430400 10.976921 1.086813 11.161070 3.888372 12.140132 2.152481 12.230857 3.407426 6.272305 6.667108 4.689586 5.206117 9.117927 9.992090 8.367291 3.760400 2.360956 2.652373 9.068425 4.336042 11.103522 0.000000 4.514062 9.231549 4.620068 9.573134 6.543904 7.200951 5.051695 8.680622 3.407280 10.975235 5.794789 9.277590 2.151935 11.684313 3.891728 11.764200 1.089883 13.052103 3.406620 13.125518 2.160174 13.725909 6.896677 7.143155 6.876601 7.122894 6.510571 5.669924 6.425132 8.644201 10.253002 8.924951 2.482598 11.257252 4.978151 11.418370 0.000000 9.231357 4.514019 9.572919 4.620069 7.200926 6.543927 8.680465 5.051691 10.974909 3.407284 9.277460 5.794832 11.684246 2.151933 11.763516 3.891725 13.051933 1.089881 13.124801 3.406615 13.725433 2.160172 7.123605 6.875926 7.143098 6.896850 8.924217 10.253001 8.644636 6.425246 5.669988 6.510530 11.257464 2.482594 11.417447 4.978145 13.675270 0.000000 5.999272 9.568013 4.617250 10.658814 7.011467 8.213423 5.782321 9.454032 3.408251 11.932566 4.939994 10.825444 3.891577 12.163280 2.153134 13.070643 3.406314 13.486126 1.089448 14.304919 2.158496 14.503101 7.364800 6.976199 8.461058 8.124476 5.109408 4.401139 5.967053 10.116366 11.825411 10.857158 4.983588 11.401297 2.470780 13.076434 4.306963 13.798388 0.000000 9.568308 5.999358 10.659163 4.617253 8.213500 7.011455 9.454294 5.782354 11.932955 3.408254 10.825802 4.939959 12.163991 3.891575 13.070749 2.153132 13.486840 3.406312 14.305090 1.089448 14.503551 2.158495 8.125044 8.460555 6.976176 7.364693 10.856911 11.826021 10.117123 5.967047 4.401148 5.109294 11.402250 4.983586 13.076276 2.470769 13.799313 4.306959 15.195505 0.000000 5.987914 10.389615 5.331459 11.079988 7.665036 8.609706 6.204182 10.029086 3.886769 12.456238 6.139978 10.961527 3.410926 12.950594 3.411459 13.420262 2.160180 14.320473 2.159570 14.745130 1.087375 15.168443 8.038629 7.957481 8.555423 8.478452 6.622394 5.719172 7.019596 10.243579 11.948337 10.788377 4.313015 12.348491 4.302534 13.223082 2.488334 14.799236 2.487422 15.523596 0.000000 10.389680 5.987949 11.080082 5.331465 8.609739 7.665044 10.029155 6.204201 12.456295 3.886778 10.961674 6.139992 12.950958 3.410927 13.419980 3.411461 14.320786 2.160182 14.744863 2.159572 15.168453 1.087375 8.479135 8.554802 7.957431 8.038672 10.787878 11.948694 10.244233 7.019667 5.719226 6.622316 12.349129 4.313013 13.222532 4.302530 14.799751 2.488331 15.523124 2.487424 16.230238 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.1322507 0.0840676 0.0796122</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="74">-9.99948 -9.94497 -9.94497 -9.93661 -9.93661 -9.91064 -9.91054 -9.90399 -9.90399 -9.90278 -9.90278 -9.89942 -9.89942 -9.89804 -9.89803 -9.89613 -9.89612 -0.97565 -0.97430 -0.86362 -0.86341 -0.77634 -0.77583 -0.72796 -0.68628 -0.68024 -0.68003 -0.67669 -0.64800 -0.64215 -0.61704 -0.56963 -0.55182 -0.54691 -0.54030 -0.50366 -0.49262 -0.46994 -0.46171 -0.45801 -0.44400 -0.43152 -0.42674 -0.42371 -0.41402 -0.40586 -0.39693 -0.39435 -0.39129 -0.39099 -0.37476 -0.37289 -0.36153 -0.36039 -0.35516 -0.35256 -0.35166 -0.33584 -0.33275 -0.32176 -0.32139 -0.31350 -0.31278 -0.30478 -0.30379 -0.30370 -0.24949 -0.24890 -0.22828 -0.22760 -0.21196 -0.20064 -0.19122 -0.19103</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="181">-0.04322 -0.04138 -0.03182 -0.03169 -0.00639 -0.00155 0.06912 0.07009 0.07724 0.07790 0.09122 0.09758 0.10543 0.10772 0.11530 0.11861 0.13141 0.13177 0.13901 0.14026 0.14149 0.14483 0.14696 0.15446 0.15643 0.16330 0.16666 0.17134 0.17624 0.18719 0.19058 0.19781 0.21342 0.21565 0.21783 0.22633 0.23041 0.23739 0.24614 0.24984 0.25021 0.25861 0.25911 0.26706 0.27155 0.28183 0.28280 0.28822 0.29370 0.29779 0.30324 0.30670 0.30892 0.31830 0.32720 0.33658 0.34302 0.34420 0.35498 0.35549 0.36076 0.36997 0.37129 0.37465 0.38719 0.38920 0.39025 0.39353 0.39699 0.40179 0.40595 0.40964 0.41286 0.42117 0.42603 0.43091 0.43477 0.44191 0.44199 0.45486 0.45896 0.46884 0.47207 0.48088 0.48417 0.49562 0.49670 0.50356 0.51585 0.53325 0.54146 0.55127 0.58086 0.59374 0.61570 0.62102 0.62153 0.62805 0.63705 0.64599 0.64860 0.64914 0.65921 0.67080 0.67833 0.69077 0.70249 0.72768 0.73163 0.73606 0.76979 0.81183 0.83041 0.83198 0.84554 0.86621 0.87444 0.90644 0.90909 0.92410 0.92685 0.93441 0.93543 0.94358 0.95779 0.96845 0.97521 1.00023 1.01141 1.01881 1.03156 1.03868 1.05225 1.05687 1.05979 1.07225 1.07736 1.10261 1.11269 1.12980 1.14748 1.16437 1.18147 1.18769 1.20946 1.22188 1.24112 1.28538 1.28690 1.33237 1.33756 1.35907 1.45284 1.49791 1.50755 1.55682 1.56353 1.68045 1.69712 22.29940 22.31094 22.44875 22.49136 22.54560 22.54784 22.55366 22.55437 22.56584 22.56662 22.62138 22.64418 22.64597 22.68683 22.68948 22.69655 22.79188 22.79247 31.53972 31.56028 41.55986 41.56415</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="260">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260</array>
                     <array dataType="xsd:string"
                            delimiter="|"
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                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">20  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">21  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">22  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">39  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">40  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">41  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">42  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="260">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="260">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="260">1.13241 0.85928 0.96731 0.84555 1.32257 1.06543 1.03315 0.42749 0.21543 0.36426 1.13241 0.85928 0.96731 0.84555 1.32255 1.06543 1.03317 0.42749 0.21541 0.36428 1.15919 0.83102 0.81484 0.74830 0.95484 0.97000 1.15409 0.09581 0.11061 0.41791 1.15919 0.83102 0.81484 0.74830 0.95484 0.96999 1.15409 0.09582 0.11060 0.41793 1.17421 0.81412 0.71997 0.67551 0.85683 0.90984 0.92883 0.08757 0.11369 0.23671 1.17421 0.81412 0.71997 0.67551 0.85683 0.90982 0.92885 0.08755 0.11367 0.23674 1.17449 0.81400 0.78734 0.24474 0.89738 0.85829 0.74850 0.06806 0.06017 0.14921 1.17449 0.81400 0.78734 0.24475 0.89738 0.85830 0.74848 0.06806 0.06017 0.14920 1.17439 0.81408 0.76442 0.31884 0.81211 0.93553 0.82620 -0.10429 -0.12427 0.13963 1.17439 0.81408 0.76442 0.31884 0.81213 0.93553 0.82619 -0.10434 -0.12426 0.13969 1.17424 0.81435 0.73286 0.72026 0.96842 0.78670 0.93403 0.21081 0.09917 0.21357 1.17424 0.81435 0.73286 0.72026 0.96842 0.78668 0.93404 0.21081 0.09915 0.21358 1.17436 0.81404 0.75593 0.52511 0.93982 0.91103 0.77836 0.08027 0.12276 0.22998 1.17436 0.81404 0.75593 0.52511 0.93986 0.91102 0.77833 0.08028 0.12274 0.22997 1.17433 0.81407 0.75088 0.52678 0.91878 0.92579 0.79702 0.03640 0.20166 0.23475 1.17433 0.81407 0.75088 0.52678 0.91879 0.92580 0.79701 0.03635 0.20166 0.23479 1.17439 0.81410 0.75576 0.51971 0.91582 0.92807 0.77803 -0.01905 0.15013 0.21622 1.17439 0.81410 0.75576 0.51971 0.91584 0.92807 0.77800 -0.01911 0.15014 0.21628 1.17438 0.81412 0.75494 0.51368 0.92241 0.91598 0.78462 0.07164 0.04368 0.22863 1.17438 0.81412 0.75494 0.51368 0.92243 0.91598 0.78459 0.07166 0.04366 0.22863 1.17438 0.81416 0.75478 0.51753 0.93480 0.90376 0.78659 0.14354 0.01008 0.21238 1.17438 0.81416 0.75478 0.51753 0.93482 0.90376 0.78657 0.14351 0.01009 0.21241 0.50383 0.24893 0.50433 0.24248 0.50434 0.24250 0.50382 0.24892 0.51293 0.25372 0.50930 0.23971 0.51220 0.24690 0.51220 0.24691 0.50930 0.23971 0.51293 0.25372 0.51058 0.21115 0.51058 0.21114 0.52037 0.23234 0.52037 0.23233 0.51882 0.25122 0.51882 0.25121 0.51936 0.25253 0.51936 0.25253 0.51969 0.24826 0.51969 0.24826</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.0003 -0.0002 0.0007</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">0.0007</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-116.4102 -120.2379 -131.9858</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">15.2953 2.5409 -4.2655</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">6.4678 2.6401 -9.1079 15.2953 2.5409 -4.2655</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-3.6317 7.3527 -16.2019 -1.8738 2.6811 -4.7423 -1.1505 2.3420 -4.7531 0.5360</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-14411.5159 -1146.2407 -316.9334 12.8020 -406.6620 100.4843 -53.4233 -99.1828 -17.2429 -2568.6646 -2941.2004 -243.1351 -152.0578 4.2385 55.6821</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="2.053405"
                                 y3="-1.419299"
                                 z3="-0.209469">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.032594"
                                 y3="1.378686"
                                 z3="0.291176">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="3.062377"
                                 y3="0.617987"
                                 z3="0.386258">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-3.041579"
                                 y3="-0.658717"
                                 z3="-0.304186">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.566043"
                                 y3="0.461011"
                                 z3="0.263932">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.545265"
                                 y3="-0.501762"
                                 z3="-0.181778">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.944912"
                                 y3="-0.199671"
                                 z3="0.127995">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.924122"
                                 y3="0.158983"
                                 z3="-0.046028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="4.418577"
                                 y3="0.145689"
                                 z3="0.216749">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-4.397807"
                                 y3="-0.186427"
                                 z3="-0.134841">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.884703"
                                 y3="2.049758"
                                 z3="0.726713">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.863851"
                                 y3="-2.09054"
                                 z3="-0.644392">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="4.787862"
                                 y3="-1.193522"
                                 z3="0.517699">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.767154"
                                 y3="1.152702"
                                 z3="-0.436085">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="5.417409"
                                 y3="1.052817"
                                 z3="-0.22915">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-5.396617"
                                 y3="-1.093519"
                                 z3="0.311187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="6.130214"
                                 y3="-1.602498"
                                 z3="0.372937">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-6.109537"
                                 y3="1.561632"
                                 z3="-0.291473">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="6.757944"
                                 y3="0.632552"
                                 z3="-0.366443">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-6.737181"
                                 y3="-0.673298"
                                 z3="0.448332">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="7.124449"
                                 y3="-0.698164"
                                 z3="-0.066872">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-7.103745"
                                 y3="0.657336"
                                 z3="0.148474">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.384354"
                                 y3="0.767606"
                                 z3="1.312532">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.508414"
                                 y3="1.394172"
                                 z3="-0.324885">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.487731"
                                 y3="-1.434874"
                                 z3="0.407124">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.363494"
                                 y3="-0.808458"
                                 z3="-1.230335">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.815593"
                                 y3="2.691285"
                                 z3="-0.17347">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.739962"
                                 y3="2.38445"
                                 z3="1.334829">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.972092"
                                 y3="2.19321"
                                 z3="1.322507">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.951189"
                                 y3="-2.234067"
                                 z3="-1.240093">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.719054"
                                 y3="-2.425349"
                                 z3="-1.252521">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-2.794798"
                                 y3="-2.731919"
                                 z3="0.255902">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.028741"
                                 y3="-1.903749"
                                 z3="0.845739">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-4.008061"
                                 y3="1.862903"
                                 z3="-0.764239">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="5.153193"
                                 y3="2.082583"
                                 z3="-0.489955">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-5.132363"
                                 y3="-2.123218"
                                 z3="0.572214">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="6.398895"
                                 y3="-2.637806"
                                 z3="0.61119">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-6.378264"
                                 y3="2.596876"
                                 z3="-0.529956">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="7.512014"
                                 y3="1.346923"
                                 z3="-0.715485">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-7.491228"
                                 y3="-1.387641"
                                 z3="0.79748">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="8.164206"
                                 y3="-1.025148"
                                 z3="-0.174768">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-8.143525"
                                 y3="0.984285"
                                 z3="0.256252">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a26" order="S"/>
                           <bond atomRefs2="a6 a25" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a35" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a37" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a38" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a39" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a40" order="S"/>
                           <bond atomRefs2="a21 a41" order="S"/>
                           <bond atomRefs2="a22 a42" order="S"/>
                        </bondArray>
                        <formula concise="C18H20N2O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">276.2047999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H20N2O2/c1-19(15-9-5-3-6-10-15)17(21)13-14-18(22)20(2)16-11-7-4-8-12-16/h3-12H,13-14H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,12,21,22,17,19,18,20,13,15,14,16,5,6,9,10,7,8,3,4,1,2/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,21.1,22.1/rA:42O1O1NNCCC3C3C3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s3s5;s2s4s6;s3;s4;s3;s4;s9;s10;s9;s10;s13;s14;s15;s16;s17s19;s18s20;s5;s5;s6;s6;s11;s11;s11;s12;s12;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="903">0.000000 4.977424 0.000000 2.350202 5.152323 0.000000 5.152312 2.350217 6.274151 0.000000 2.443751 2.756045 2.504254 3.819881 0.000000 2.756034 2.443750 3.819893 2.504237 1.536423 0.000000 1.270097 4.282334 1.408542 5.026191 1.535011 2.527489 0.000000 4.282336 1.270097 5.026204 1.408542 2.527492 1.535011 3.889516 0.000000 2.867907 6.568366 1.446056 7.521461 3.865705 5.021728 2.499234 6.348154 0.000000 6.568384 2.867979 7.521500 1.446060 5.021753 3.865710 6.348176 2.499263 8.829640 0.000000 3.688068 4.981951 1.482378 6.596924 2.848590 4.370387 2.510298 5.224648 2.497662 7.666664 0.000000 4.981880 3.688063 6.596858 1.482378 4.370313 2.848520 5.224574 2.510276 7.666554 2.497660 7.215807 0.000000 2.838486 7.292885 2.505222 7.890606 4.541545 5.423102 3.036770 6.870064 1.421417 9.263722 3.766239 7.791265 0.000000 7.292912 2.838626 7.890736 2.505243 5.423232 4.541615 6.870147 3.036849 9.263797 1.421419 7.791516 3.766241 9.884978 0.000000 4.174718 7.475257 2.472647 8.630728 4.912139 6.162178 3.708708 7.398009 1.421047 9.893588 2.884816 8.867491 2.449521 10.187155 0.000000 7.475295 4.174788 8.630728 2.472638 6.162152 4.912108 7.398011 3.708718 9.893563 1.421048 8.867531 2.884803 10.187063 2.449520 11.038201 0.000000 4.122273 8.690545 3.787130 9.245053 5.935482 6.788324 4.420936 8.255342 2.451581 10.634957 4.898721 9.064565 1.410719 11.269350 2.814480 11.538228 0.000000 8.690586 4.122429 9.245204 3.787146 6.788462 5.935550 8.255440 4.421015 10.635054 2.451584 9.064840 4.898713 11.269380 1.410719 11.538339 2.814477 12.659568 0.000000 5.134922 8.846623 3.771471 9.884428 6.226270 7.393080 4.909414 8.700874 2.459631 11.188170 4.266786 10.003571 2.827981 11.537040 1.411562 12.295197 2.436427 12.901197 0.000000 8.846673 5.135025 9.884463 3.771468 7.393088 6.226258 8.700901 4.909443 11.188178 2.459635 10.003658 4.266767 11.536986 2.827981 12.295223 1.411562 12.901122 2.436424 13.582618 0.000000 5.124048 9.396432 4.293951 10.168875 6.668269 7.673089 5.207118 9.089102 2.848556 11.533815 5.114323 10.101405 2.459013 12.040442 2.450767 12.533010 1.414128 13.427417 1.412400 13.871224 0.000000 9.396485 5.124187 10.168979 4.293960 7.673169 6.668301 9.089174 5.207177 11.533879 2.848563 10.101598 5.114310 12.040445 2.459015 12.533089 2.450766 13.427394 1.414127 13.871272 1.412399 14.294239 0.000000 3.144006 2.694108 2.837636 4.047862 1.107508 2.169896 2.184970 2.746846 4.226403 5.086661 2.870338 4.748619 4.885557 5.453805 5.271601 6.155168 6.286107 6.736017 6.592409 7.317056 7.034211 7.578840 0.000000 3.211843 2.614668 2.762411 4.100882 1.104905 2.173771 2.192934 2.742386 4.140224 5.158043 2.680000 4.859781 5.071467 5.282261 4.921780 6.439144 6.408714 6.620154 6.295905 7.574361 6.943801 7.662373 1.757586 0.000000 2.614919 3.211878 4.100968 2.762340 2.173781 1.104904 2.742515 2.192931 5.158128 4.140173 4.859846 2.679838 5.282268 5.071490 6.439265 4.921675 6.620155 6.408728 7.574461 6.295818 7.662422 6.943766 2.535983 3.087335 0.000000 2.693825 3.143960 4.047803 2.837660 2.169891 1.107508 2.746711 2.184968 5.086517 4.226430 4.748707 2.870339 5.453473 4.885611 6.155125 5.271610 6.735668 6.286159 7.316947 6.592425 7.578596 7.034249 3.083736 2.536068 1.757584 0.000000 4.180805 5.044177 2.161658 6.748783 3.197799 4.635837 3.034237 5.375285 3.033462 7.766329 1.107548 7.439335 4.411267 7.741722 3.075243 9.055387 5.451774 8.997110 4.451714 10.147047 5.483245 10.130838 3.437974 2.651133 5.317351 4.844767 0.000000 4.438224 5.951737 2.116436 7.611605 3.862667 5.384560 3.369916 6.240297 2.592811 8.659828 1.101495 8.219075 3.816762 8.776352 2.652000 9.829607 4.747030 10.016712 3.882227 10.950170 4.787695 11.044290 3.724888 3.765396 5.772456 5.797679 1.795430 0.000000 3.924766 4.214807 2.132279 5.993039 2.469427 3.982817 2.674599 4.603417 3.376439 6.954289 1.099276 6.753188 4.477302 7.042211 3.946942 8.131619 5.709559 8.265382 5.309670 9.210455 6.069367 9.279444 2.133860 2.344082 4.477906 4.580609 1.788161 1.778227 0.000000 4.214594 3.924715 5.992918 2.132275 3.982712 2.469318 4.603264 2.674549 6.954103 3.376440 6.753172 1.099278 7.041830 4.477308 8.131534 3.946934 8.264975 5.709559 9.210308 5.309660 9.279152 6.069363 4.580468 4.477875 2.343873 2.133830 6.936785 7.768534 6.446692 0.000000 5.951586 4.438224 7.611524 2.116435 5.384493 3.862592 6.240191 3.369893 8.659679 2.592813 8.219097 1.101495 8.776030 3.816743 9.829542 2.652012 10.016351 4.747003 10.950041 3.882225 11.044026 4.787679 5.797621 5.772411 3.765224 3.724864 8.369344 9.244753 7.768590 1.778227 0.000000 5.044265 4.180822 6.748730 2.161658 4.635744 3.197743 5.375267 3.034230 7.766270 3.033454 7.439276 1.107548 7.741572 4.411270 9.055377 3.075202 8.996951 5.451760 10.147013 4.451666 10.130736 5.483212 4.844600 5.317250 2.650991 3.437999 7.814857 8.369253 6.936698 1.788164 1.795431 0.000000 2.291312 6.915323 2.739367 7.270616 4.233304 4.893147 2.785926 6.362915 2.178943 8.655486 4.117427 7.054304 1.090090 9.399613 3.438760 9.475209 2.174967 10.774358 3.918004 10.843294 3.445244 11.444544 4.542642 4.963803 4.561880 4.980108 4.860540 4.325650 4.608925 6.341875 8.043823 6.898874 0.000000 6.915344 2.291470 7.270801 2.739398 4.893348 4.233421 6.363032 2.786031 8.655599 2.178944 7.054647 4.117437 9.399646 1.090088 9.475338 3.438758 10.774357 2.174965 10.843379 3.918002 11.444569 3.445243 4.980557 4.561938 4.963884 4.542717 6.899093 8.044250 6.342384 4.608938 4.325626 4.860563 9.020525 0.000000 4.685140 7.262311 2.698945 8.643120 4.923392 6.264682 3.985425 7.347495 2.188755 9.823243 2.574375 9.039458 3.446983 9.963978 1.094644 11.046626 3.908832 11.276519 2.166350 12.241579 3.434735 12.356029 5.264974 4.698418 6.708001 6.272170 2.436197 2.327699 3.662877 8.346761 9.980968 9.322354 4.351932 9.167991 0.000000 7.262354 4.685177 8.643063 2.698929 6.264591 4.923321 7.347461 3.985408 9.823174 2.188757 9.039410 2.574362 9.963842 3.446983 11.046586 1.094644 11.276368 3.908829 12.241517 2.166346 12.355916 3.434732 6.272088 6.707844 4.698263 5.264967 9.322311 9.980921 8.346722 3.662869 2.327741 2.436140 9.167813 4.351933 11.162868 0.000000 4.587105 9.344764 4.667241 9.689028 6.614032 7.308409 5.100583 8.804918 3.438762 11.096603 5.859705 9.363464 2.165670 11.838302 3.910267 11.899955 1.095818 13.225391 3.432189 13.283159 2.179085 13.906595 6.947188 7.199365 6.993877 7.243455 6.469541 5.728580 6.591000 8.562369 10.290358 9.201037 2.492285 11.421599 5.004634 11.542800 0.000000 9.344806 4.587275 9.689228 4.667260 7.308596 6.614125 8.805045 5.100675 11.096741 3.438764 9.363819 5.859698 11.838372 2.165670 11.900105 3.910264 13.225428 1.095818 13.283270 3.432187 13.906653 2.179083 7.243892 6.993917 7.199409 6.947250 9.201250 10.290823 8.562885 6.591000 5.728545 6.469532 11.421642 2.492281 11.542989 5.004631 13.854959 0.000000 6.140395 9.597599 4.641600 10.750353 7.070403 8.283853 5.839181 9.534150 3.446937 12.022152 4.897542 10.930681 3.923724 12.283881 2.170343 13.177350 3.434111 13.629840 1.095800 14.438674 2.180203 14.657502 7.433169 7.014643 8.543685 8.181342 4.915023 4.416856 5.963250 10.131679 11.859820 11.127035 5.013729 11.531727 2.481147 13.174988 4.344786 13.947638 0.000000 9.597654 6.140489 10.750359 4.641592 8.283828 7.070370 9.534161 5.839198 12.022139 3.446940 10.930721 4.897518 12.283811 3.923723 13.177356 2.170342 13.629750 3.434109 14.438657 1.095800 14.657439 2.180203 8.181391 8.543562 7.014526 7.433174 11.127037 11.859892 10.131760 5.963235 4.416858 4.914961 11.531625 5.013727 13.175027 2.481142 13.947514 4.344784 15.325279 0.000000 6.123598 10.486670 5.389184 11.212522 7.754560 8.725186 6.281138 10.158400 3.943840 12.590044 6.175829 11.089348 3.450733 13.116073 3.444676 13.569699 2.184133 14.506715 2.182265 14.918558 1.095287 15.363775 8.121091 8.030367 8.681157 8.595513 6.513028 5.786032 7.137362 10.242930 12.013908 11.099474 4.349189 12.524072 4.338609 13.362727 2.516886 14.990952 2.518820 15.689782 0.000000 10.486729 6.123745 11.212641 5.389193 8.725277 7.754596 10.158482 6.281200 12.590124 3.943847 11.089562 6.175813 13.116095 3.450736 13.569792 3.444676 14.506712 2.184134 14.918621 2.182265 15.363792 1.095287 8.595778 8.681116 8.030335 8.121130 11.099585 12.014202 10.243247 7.137356 5.786012 6.512991 12.524069 4.349188 13.362852 4.338606 14.990914 2.516887 15.689859 2.518820 16.436718 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.1292283 0.0824791 0.0779279</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= 240 240 240 240 240 MxSgAt= 42 MxSgA2= 42.</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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= 14878 NPrTT= 75988 LenC2= 11618 LenP2D= 36171.</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= 260 RedAO= T EigKep= 8.85D-04 NBF= 260</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 238 238 239 239 239 MxSgAt= 42 MxSgA2= 42.</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">-956.156698150693</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-956.043598813982</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.113099336711</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-956.465249051854</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.421650237872</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-956.526097376552</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.060848324698</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-956.605091584749</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.078994208197</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-956.608681393241</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003589808492</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-956.608995988185</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000314594944</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-956.609054894087</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000058905902</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-956.609059090223</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004196136</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-956.609275950227</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000216860004</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-956.609276403441</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000453214</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-956.609276396990</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000006451</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-956.609276552509</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000155519</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-956.609276560752</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000008243</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-956.609276561268</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000516</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-956.609276561349</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000081</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-956.609276561411</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000062</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">-956.609276561</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.526022781746e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.473499394882e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.941672235792e+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=584753629.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      224554 IEndB=      224554 NGot=   939524096 MDV=   363660128</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   363660128 LenY=   363592087</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=  33930 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">1.12305504e-04 -7.12177398e-05 2.56617464e-04</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="42">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="42">8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001063237 -0.067741969 -0.022182611</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001063205 0.067749806 0.022172572</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002760272 0.012592784 0.005934908</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002754873 -0.012595672 -0.005930708</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005247071 0.009280854 0.002506383</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005248032 -0.009280542 -0.002502757</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006635000 0.055211683 0.018962883</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006636865 -0.055220409 -0.018958471</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016331358 0.001572675 0.001206646</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016330561 -0.001570733 -0.001202941</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001068041 0.000515916 0.000207863</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001070792 -0.000509392 -0.000216280</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006807403 -0.007395326 0.003597679</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006811056 0.007393715 -0.003596547</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003022598 0.002906670 0.000611190</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003023136 -0.002906309 -0.000610113</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002921636 -0.008875169 0.002039378</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002922381 0.008873818 -0.002039572</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007899046 0.006995319 -0.003286858</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007900845 -0.006994233 0.003284247</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009971218 -0.003648412 -0.001321268</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009970465 0.003650541 0.001317072</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000181495 -0.001745294 -0.003947157</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000730813 -0.002666489 0.002794387</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000729918 0.002662193 -0.002796918</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000182175 0.001750286 0.003948969</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001243645 0.003233316 -0.000623752</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000343348 -0.003719008 -0.002060551</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000450604 -0.000492657 -0.002054509</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000445847 0.000492751 0.002059321</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000340603 0.003716835 0.002061731</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001243242 -0.003236436 0.000627609</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001367319 0.001926378 0.000344503</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001368032 -0.001927012 -0.000343851</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002172652 0.004927548 -0.001217600</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002172313 -0.004929488 0.001219001</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000893722 -0.003681431 0.001276366</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000892717 0.003682477 -0.001277243</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003019377 0.002799052 -0.001670241</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003020389 -0.002798911 0.001669098</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005307285 -0.001600564 -0.000745737</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005307416 0.001600837 0.000743878</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.067749806</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.012447264</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">-956.621272028276</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-956.621361466382</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000089438106</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-956.621358585721</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002880661</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-956.621362298311</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003712590</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-956.621362392991</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000094680</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-956.621362427074</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000034083</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-956.621362429439</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002365</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-956.621362429510</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000071</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-956.621362429549</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000040</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">-956.621362430</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">9.517681571879e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.444743465709e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.927738014452e+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=584753629.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      224554 IEndB=      224554 NGot=   939524096 MDV=   363660128</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   363660128 LenY=   363592087</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=  33930 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="260">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260</array>
                     <array dataType="xsd:string" dictRef="x:label" size="260">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="260">-18.734983 -18.734982 -14.047356 -14.047353 -10.003967 -10.003963 -9.950770 -9.950767 -9.939824 -9.939823 -9.912049 -9.911958 -9.908528 -9.908527 -9.907851 -9.907849 -9.904589 -9.904587 -9.903473 -9.903471 -9.900624 -9.900621 -0.950224 -0.948643 -0.866610 -0.866407 -0.771751 -0.771220 -0.724656 -0.686471 -0.678852 -0.677647 -0.675530 -0.651464 -0.646427 -0.617198 -0.572466 -0.551633 -0.545581 -0.540614 -0.504144 -0.493949 -0.466899 -0.463220 -0.458664 -0.441360 -0.433461 -0.429297 -0.423994 -0.414986 -0.406346 -0.399447 -0.396577 -0.391792 -0.388918 -0.373526 -0.371374 -0.362324 -0.360000 -0.354037 -0.349413 -0.347717 -0.335026 -0.329357 -0.320479 -0.318793 -0.314968 -0.311992 -0.304066 -0.303543 -0.302821 -0.252196 -0.251032 -0.226897 -0.226375 -0.209448 -0.198734 -0.193941 -0.192558 -0.050813 -0.048601 -0.036015 -0.035949 -0.011969 -0.008789 0.067881 0.071372 0.073818 0.075063 0.089515 0.095672 0.099863 0.101715 0.112702 0.113019 0.125503 0.126758 0.135349 0.137891 0.139807 0.142627 0.145614 0.152042 0.158914 0.159407 0.160319 0.169564 0.170562 0.184517 0.184709 0.191887 0.206313 0.210291 0.215096 0.218730 0.229322 0.235258 0.239430 0.243812 0.246909 0.256362 0.260399 0.265458 0.269903 0.281108 0.281298 0.286276 0.287058 0.293963 0.298872 0.303895 0.311440 0.316729 0.322425 0.335566 0.341207 0.342532 0.348174 0.354901 0.360760 0.362633 0.364875 0.370906 0.374990 0.381911 0.385525 0.390029 0.395004 0.395692 0.399514 0.408122 0.408738 0.419116 0.419308 0.423135 0.426706 0.435726 0.437376 0.441741 0.451358 0.462397 0.463688 0.475904 0.482234 0.492032 0.492162 0.501824 0.502726 0.511974 0.523479 0.528286 0.545932 0.586485 0.607621 0.610410 0.616288 0.623461 0.623714 0.627134 0.629304 0.647195 0.657311 0.665753 0.676182 0.687476 0.698754 0.712573 0.717589 0.733324 0.765052 0.812588 0.829175 0.838238 0.845634 0.860569 0.877566 0.905219 0.906818 0.923609 0.929001 0.936656 0.940974 0.945431 0.952066 0.969896 0.977427 0.995280 1.006513 1.018634 1.019872 1.034179 1.035741 1.047880 1.064084 1.076935 1.090803 1.104944 1.115678 1.129297 1.131312 1.152755 1.186421 1.187129 1.209993 1.220587 1.227997 1.290069 1.292523 1.329664 1.336064 1.338696 1.439854 1.492104 1.497894 1.545341 1.558049 1.681118 1.695567 22.298087 22.308290 22.439345 22.481035 22.540694 22.542835 22.549682 22.550716 22.560685 22.561307 22.608104 22.634296 22.636114 22.676827 22.678622 22.686589 22.773097 22.773643 31.526278 31.546312 41.556378 41.559295</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="260">29.117335 29.117363 22.045945 22.046336 15.957596 15.958106 15.957307 15.957309 15.957037 15.957155 15.956126 15.954714 15.954715 15.954734 15.955831 15.955831 15.955771 15.955774 15.956156 15.956156 15.954578 15.954578 2.410415 2.437127 2.076337 2.077147 1.527238 1.527526 1.485673 1.599488 1.602890 1.596222 1.636085 1.636715 1.605865 1.559187 1.592672 1.494584 1.479664 1.545614 1.424112 1.399934 1.285680 1.314817 1.351782 0.971356 1.366253 1.470082 1.125738 1.582773 1.148351 1.233320 1.196060 1.309565 1.402426 1.216133 1.225850 1.231812 1.392531 1.382897 2.160506 1.575383 1.215901 1.084976 1.554758 1.407609 1.594530 1.419848 1.309574 1.378160 1.361626 1.504291 1.537081 1.208657 1.163073 2.206713 2.051903 1.665168 2.025951 1.736823 1.695963 1.393725 1.395544 1.854313 1.930612 1.351946 1.513081 1.131940 1.361671 1.333308 1.271193 1.588868 1.706250 1.185789 1.372524 1.190896 1.458808 1.203975 1.309265 1.215223 1.168466 1.251616 1.390153 1.180860 1.844709 1.230675 1.340067 1.398776 1.446102 2.137083 1.469384 1.655087 1.172050 1.035048 1.399872 1.281419 1.312314 1.351012 1.625589 1.255568 1.614556 1.722258 1.573137 1.373535 1.386711 1.363570 1.740963 1.299690 1.888473 2.238258 1.260842 1.598034 1.524959 1.692687 1.498281 1.537941 1.408838 1.969493 1.610897 1.849405 1.775333 1.742146 1.683871 1.651610 1.524197 1.686050 1.783936 1.889189 2.055706 1.597121 1.749592 1.707368 2.345647 1.946398 1.788536 1.778440 1.945408 1.788083 2.155854 2.073181 1.854784 1.909405 1.770619 1.807655 2.251405 1.876795 1.667076 2.951805 1.607999 2.993785 2.057158 2.555973 2.187797 1.937955 2.198526 2.446600 2.959236 3.071833 2.489825 2.297390 1.990546 1.877761 1.903958 2.309575 2.117750 2.500378 2.956375 2.522921 2.432350 2.456362 2.819540 2.592633 2.433622 2.794335 2.997947 2.798736 2.915171 2.856052 2.870755 2.912959 2.838538 2.880160 2.784381 2.832876 2.936546 2.798700 2.888607 2.976395 2.916181 2.802424 2.799610 2.967845 3.015502 2.762195 2.798166 2.818077 2.778397 2.896430 2.629472 2.649013 2.607690 2.627365 2.677597 2.645402 2.640835 2.725505 2.709343 2.720971 2.737044 2.770194 2.823324 3.258804 2.906295 3.014589 4.131141 3.576194 5.175301 5.169680 57.408008 57.409351 57.407521 57.402457 57.395220 57.395215 57.408712 57.408440 57.404761 57.404211 57.401114 57.391696 57.392036 57.396144 57.396495 57.380444 57.381299 57.381394 80.070480 80.070600 105.845560 105.845623</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">9.517681571879D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT3323.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Wed Jan  3 16:48:41 2018</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="42">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="42">O O N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="42">-0.232870 -0.232871 -0.256606 -0.256603 -0.517266 -0.517254 0.197812 0.197817 0.443349 0.443324 -0.654406 -0.654397 -0.331649 -0.331638 -0.380455 -0.380452 -0.233185 -0.233190 -0.224071 -0.224075 -0.252000 -0.252001 0.247234 0.253189 0.253161 0.247258 0.233347 0.250988 0.240895 0.240890 0.250989 0.233343 0.278270 0.278277 0.247293 0.247293 0.229963 0.229963 0.228115 0.228114 0.232053 0.232052</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="74">-10.00396 -9.95077 -9.95077 -9.93982 -9.93982 -9.91205 -9.91196 -9.90853 -9.90853 -9.90785 -9.90785 -9.90459 -9.90459 -9.90347 -9.90347 -9.90062 -9.90062 -0.95022 -0.94864 -0.86661 -0.86641 -0.77175 -0.77122 -0.72466 -0.68647 -0.67885 -0.67765 -0.67553 -0.65146 -0.64643 -0.61720 -0.57247 -0.55163 -0.54558 -0.54061 -0.50414 -0.49395 -0.46690 -0.46322 -0.45866 -0.44136 -0.43346 -0.42930 -0.42399 -0.41499 -0.40635 -0.39945 -0.39658 -0.39179 -0.38892 -0.37353 -0.37137 -0.36232 -0.36000 -0.35404 -0.34941 -0.34772 -0.33503 -0.32936 -0.32048 -0.31879 -0.31497 -0.31199 -0.30407 -0.30354 -0.30282 -0.25220 -0.25103 -0.22690 -0.22638 -0.20945 -0.19873 -0.19394 -0.19256</array>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">13  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">14  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">39  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">40  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">41  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">42  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="260">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="260">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="260">1.13251 0.85920 0.97061 0.86879 1.32320 1.03200 1.02544 0.44357 0.23257 0.38043 1.13251 0.85920 0.97062 0.86879 1.32320 1.03200 1.02544 0.44357 0.23254 0.38044 1.15919 0.83103 0.81682 0.74392 0.95653 0.96247 1.15623 0.09149 0.08826 0.42202 1.15919 0.83103 0.81682 0.74392 0.95653 0.96245 1.15625 0.09149 0.08822 0.42206 1.17422 0.81413 0.72062 0.67628 0.84824 0.91248 0.92809 0.09160 0.14065 0.23101 1.17422 0.81413 0.72062 0.67628 0.84824 0.91248 0.92809 0.09160 0.14065 0.23102 1.17457 0.81404 0.78585 0.28114 0.88496 0.84586 0.73477 0.07474 0.04427 0.15797 1.17457 0.81404 0.78585 0.28114 0.88496 0.84587 0.73476 0.07475 0.04426 0.15798 1.17441 0.81411 0.76364 0.32881 0.80863 0.93359 0.82068 -0.10700 -0.12259 0.15647 1.17441 0.81411 0.76364 0.32881 0.80862 0.93358 0.82070 -0.10702 -0.12254 0.15643 1.17424 0.81436 0.73308 0.72902 0.97468 0.77588 0.94228 0.21693 0.08923 0.22256 1.17424 0.81436 0.73308 0.72903 0.97468 0.77587 0.94230 0.21694 0.08922 0.22258 1.17438 0.81406 0.75588 0.53425 0.93601 0.90818 0.77175 0.07589 0.12201 0.23204 1.17438 0.81406 0.75588 0.53425 0.93601 0.90816 0.77176 0.07589 0.12203 0.23203 1.17435 0.81409 0.74971 0.54179 0.91233 0.92227 0.79113 0.02559 0.18802 0.24621 1.17435 0.81409 0.74971 0.54179 0.91233 0.92225 0.79114 0.02558 0.18803 0.24620 1.17442 0.81413 0.75554 0.53166 0.90839 0.92574 0.76961 -0.01995 0.14126 0.22549 1.17442 0.81413 0.75554 0.53166 0.90840 0.92572 0.76963 -0.01996 0.14128 0.22548 1.17441 0.81414 0.75436 0.52958 0.91646 0.91393 0.77493 0.07353 0.04390 0.23426 1.17441 0.81414 0.75436 0.52958 0.91647 0.91391 0.77494 0.07352 0.04393 0.23424 1.17441 0.81418 0.75452 0.53051 0.93020 0.89901 0.77728 0.13866 0.00736 0.22282 1.17441 0.81418 0.75452 0.53051 0.93020 0.89899 0.77730 0.13866 0.00739 0.22279 0.50611 0.24294 0.50809 0.22692 0.50809 0.22693 0.50610 0.24292 0.51074 0.25368 0.51063 0.23720 0.51403 0.22348 0.51403 0.22346 0.51063 0.23720 0.51074 0.25368 0.51051 0.20722 0.51051 0.20722 0.51790 0.24073 0.51790 0.24073 0.51590 0.25814 0.51590 0.25814 0.51628 0.25892 0.51628 0.25892 0.51583 0.25531 0.51583 0.25531</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="42">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="42">O O N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="42">-0.268326 -0.268322 -0.227957 -0.227950 -0.537319 -0.537327 0.201830 0.201820 0.429253 0.429255 -0.672280 -0.672294 -0.324438 -0.324450 -0.365486 -0.365481 -0.226287 -0.226275 -0.229499 -0.229499 -0.248944 -0.248945 0.250953 0.264990 0.264978 0.250974 0.235580 0.252174 0.262497 0.262511 0.252177 0.235577 0.282276 0.282275 0.241363 0.241363 0.225955 0.225955 0.224804 0.224804 0.228857 0.228858</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">-5.77328156e-05 -1.00886263e-04 2.72408215e-04</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">-0.0001 -0.0003 0.0007</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">0.0008</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-114.2126 -120.5617 -133.3418</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">16.3906 2.4895 -4.1912</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">8.4928 2.1437 -10.6364 16.3906 2.4895 -4.1912</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-3.5715 7.3668 -16.3772 -1.9129 2.6708 -4.6300 -1.1845 2.3765 -4.7658 0.5883</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-14582.6613 -1172.3842 -287.9232 32.6552 -389.5371 120.1891 -47.7239 -100.8329 -11.9111 -2611.9415 -3031.2538 -247.1362 -148.9047 0.8450 59.4982</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">-956.6213624</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">7.365E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">6.129E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">6.3141779,1.59376,-7.9079378,12.1860294,1.8508865,-3.1160444</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C18H20N2O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.0000577 -0.0001009 0.0002724</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="2.0534045"
                        y3="-1.41929899"
                        z3="-0.20946935">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000046326 -0.000128273 -0.000063454</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000052323 0.000126759 0.000062394</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000168227 0.000090869 0.000000136</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000168772 -0.000089150 -0.000000143</array>
                     </property>
                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.39" size="3">0.000011414 -0.000010583 -0.000000007</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.40" size="3">-0.000005784 0.000003485 -0.000005003</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.41" size="3">0.000005953 -0.000003372 0.000004939</array>
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                        x3="-8.14352524"
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                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
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                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
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                  <bond atomRefs2="a5 a6" order="S"/>
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                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
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                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a33" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a34" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a35" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a36" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a37" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a38" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a39" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a40" order="S"/>
                  <bond atomRefs2="a21 a41" order="S"/>
                  <bond atomRefs2="a22 a42" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">276.2047999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C18H20N2O2/c1-19(15-9-5-3-6-10-15)17(21)13-14-18(22)20(2)16-11-7-4-8-12-16/h3-12H,13-14H2,1-2H3">
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               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
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               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2027</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000231202</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">3-Jan-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">120</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C18H20N2O2)]</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">
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                        x3="4.78786"
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                        x3="3.73996"
                        y3="2.38445"
                        z3="1.33483"/>
                  <atom elementType="H"
                        id="a29"
                        x3="1.97209"
                        y3="2.19321"
                        z3="1.32251"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-1.95119"
                        y3="-2.23407"
                        z3="-1.24009"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-3.71905"
                        y3="-2.42535"
                        z3="-1.25252"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-2.7948"
                        y3="-2.73192"
                        z3="0.2559"/>
                  <atom elementType="H"
                        id="a33"
                        x3="4.02874"
                        y3="-1.90375"
                        z3="0.84574"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-4.00806"
                        y3="1.8629"
                        z3="-0.76424"/>
                  <atom elementType="H"
                        id="a35"
                        x3="5.15319"
                        y3="2.08258"
                        z3="-0.48996"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-5.13236"
                        y3="-2.12322"
                        z3="0.57221"/>
                  <atom elementType="H"
                        id="a37"
                        x3="6.3989"
                        y3="-2.63781"
                        z3="0.61119"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-6.37826"
                        y3="2.59688"
                        z3="-0.52996"/>
                  <atom elementType="H"
                        id="a39"
                        x3="7.51201"
                        y3="1.34692"
                        z3="-0.71549"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-7.49123"
                        y3="-1.38764"
                        z3="0.79748"/>
                  <atom elementType="H"
                        id="a41"
                        x3="8.16421"
                        y3="-1.02515"
                        z3="-0.17477"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-8.14353"
                        y3="0.98429"
                        z3="0.25625"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a23" order="S"/>
                  <bond atomRefs2="a5 a24" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a26" order="S"/>
                  <bond atomRefs2="a6 a25" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a33" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a34" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a35" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a36" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a37" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a38" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a39" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a40" order="S"/>
                  <bond atomRefs2="a21 a41" order="S"/>
                  <bond atomRefs2="a22 a42" order="S"/>
               </bondArray>
               <formula concise="C18H20N2O2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">276.2047999999998</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/C18H20N2O2/c1-19(15-9-5-3-6-10-15)17(21)13-14-18(22)20(2)16-11-7-4-8-12-16/h3-12H,13-14H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,12,21,22,17,19,18,20,13,15,14,16,5,6,9,10,7,8,3,4,1,2/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,21.1,22.1/rA:42O1O1NNCCC3C3C3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s3s5;s2s4s6;s3;s4;s3;s4;s9;s10;s9;s10;s13;s14;s15;s16;s17s19;s18s20;s5;s5;s6;s6;s11;s11;s11;s12;s12;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/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-32331.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=000231202-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">000231202</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="42">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="42">16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="42">15.9949146 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="42">0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="42">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000208 0.000062 0.035529 0.011567</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-3.247256e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1608.6159233781</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">260</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">608</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">260</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">79</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">79</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="2.053405"
                                 y3="-1.419299"
                                 z3="-0.209469">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.032594"
                                 y3="1.378686"
                                 z3="0.291176">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="3.062377"
                                 y3="0.617987"
                                 z3="0.386258">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-3.041579"
                                 y3="-0.658717"
                                 z3="-0.304186">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.566043"
                                 y3="0.461011"
                                 z3="0.263932">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.545265"
                                 y3="-0.501762"
                                 z3="-0.181778">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.944912"
                                 y3="-0.199671"
                                 z3="0.127995">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.924122"
                                 y3="0.158983"
                                 z3="-0.046028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="4.418577"
                                 y3="0.145689"
                                 z3="0.216749">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-4.397807"
                                 y3="-0.186427"
                                 z3="-0.134841">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.884703"
                                 y3="2.049758"
                                 z3="0.726713">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.863851"
                                 y3="-2.09054"
                                 z3="-0.644392">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="4.787862"
                                 y3="-1.193522"
                                 z3="0.517699">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.767154"
                                 y3="1.152702"
                                 z3="-0.436085">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="5.417409"
                                 y3="1.052817"
                                 z3="-0.22915">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-5.396617"
                                 y3="-1.093519"
                                 z3="0.311187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="6.130214"
                                 y3="-1.602498"
                                 z3="0.372937">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-6.109537"
                                 y3="1.561632"
                                 z3="-0.291473">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="6.757944"
                                 y3="0.632552"
                                 z3="-0.366443">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-6.737181"
                                 y3="-0.673298"
                                 z3="0.448332">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="7.124449"
                                 y3="-0.698164"
                                 z3="-0.066872">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-7.103745"
                                 y3="0.657336"
                                 z3="0.148474">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.384354"
                                 y3="0.767606"
                                 z3="1.312532">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.508414"
                                 y3="1.394172"
                                 z3="-0.324885">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.487731"
                                 y3="-1.434874"
                                 z3="0.407124">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.363494"
                                 y3="-0.808458"
                                 z3="-1.230335">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.815593"
                                 y3="2.691285"
                                 z3="-0.17347">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.739962"
                                 y3="2.38445"
                                 z3="1.334829">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.972092"
                                 y3="2.19321"
                                 z3="1.322507">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.951189"
                                 y3="-2.234067"
                                 z3="-1.240093">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.719054"
                                 y3="-2.425349"
                                 z3="-1.252521">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-2.794798"
                                 y3="-2.731919"
                                 z3="0.255902">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.028741"
                                 y3="-1.903749"
                                 z3="0.845739">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-4.008061"
                                 y3="1.862903"
                                 z3="-0.764239">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="5.153193"
                                 y3="2.082583"
                                 z3="-0.489955">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-5.132363"
                                 y3="-2.123218"
                                 z3="0.572214">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="6.398895"
                                 y3="-2.637806"
                                 z3="0.61119">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-6.378264"
                                 y3="2.596876"
                                 z3="-0.529956">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="7.512014"
                                 y3="1.346923"
                                 z3="-0.715485">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-7.491228"
                                 y3="-1.387641"
                                 z3="0.79748">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="8.164206"
                                 y3="-1.025148"
                                 z3="-0.174768">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-8.143525"
                                 y3="0.984285"
                                 z3="0.256252">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a26" order="S"/>
                           <bond atomRefs2="a6 a25" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a35" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a37" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a38" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a39" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a40" order="S"/>
                           <bond atomRefs2="a21 a41" order="S"/>
                           <bond atomRefs2="a22 a42" order="S"/>
                        </bondArray>
                        <formula concise="C18H20N2O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">276.2047999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H20N2O2/c1-19(15-9-5-3-6-10-15)17(21)13-14-18(22)20(2)16-11-7-4-8-12-16/h3-12H,13-14H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,12,21,22,17,19,18,20,13,15,14,16,5,6,9,10,7,8,3,4,1,2/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,21.1,22.1/rA:42O1O1NNCCC3C3C3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s3s5;s2s4s6;s3;s4;s3;s4;s9;s10;s9;s10;s13;s14;s15;s16;s17s19;s18s20;s5;s5;s6;s6;s11;s11;s11;s12;s12;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="903">0.000000 4.977424 0.000000 2.350202 5.152323 0.000000 5.152312 2.350217 6.274151 0.000000 2.443751 2.756045 2.504254 3.819880 0.000000 2.756035 2.443751 3.819893 2.504237 1.536423 0.000000 1.270097 4.282335 1.408543 5.026191 1.535011 2.527489 0.000000 4.282337 1.270098 5.026204 1.408541 2.527492 1.535011 3.889517 0.000000 2.867907 6.568366 1.446056 7.521461 3.865705 5.021727 2.499234 6.348154 0.000000 6.568385 2.867979 7.521501 1.446060 5.021753 3.865711 6.348176 2.499263 8.829640 0.000000 3.688069 4.981951 1.482378 6.596924 2.848590 4.370388 2.510299 5.224649 2.497661 7.666665 0.000000 4.981880 3.688062 6.596858 1.482378 4.370313 2.848520 5.224574 2.510276 7.666553 2.497661 7.215807 0.000000 2.838486 7.292886 2.505223 7.890606 4.541545 5.423103 3.036770 6.870065 1.421418 9.263723 3.766240 7.791265 0.000000 7.292912 2.838626 7.890737 2.505244 5.423232 4.541615 6.870148 3.036849 9.263796 1.421419 7.791516 3.766241 9.884979 0.000000 4.174718 7.475257 2.472646 8.630727 4.912140 6.162178 3.708708 7.398010 1.421046 9.893588 2.884816 8.867490 2.449521 10.187155 0.000000 7.475296 4.174787 8.630728 2.472638 6.162151 4.912108 7.398011 3.708717 9.893563 1.421048 8.867531 2.884803 10.187063 2.449520 11.038201 0.000000 4.122272 8.690545 3.787130 9.245053 5.935482 6.788324 4.420936 8.255342 2.451582 10.634958 4.898722 9.064566 1.410718 11.269351 2.814480 11.538228 0.000000 8.690587 4.122428 9.245204 3.787146 6.788462 5.935550 8.255440 4.421014 10.635054 2.451584 9.064840 4.898713 11.269381 1.410719 11.538339 2.814477 12.659568 0.000000 5.134922 8.846623 3.771470 9.884427 6.226270 7.393080 4.909414 8.700874 2.459631 11.188170 4.266786 10.003571 2.827981 11.537040 1.411562 12.295196 2.436427 12.901197 0.000000 8.846673 5.135024 9.884463 3.771468 7.393087 6.226258 8.700901 4.909442 11.188177 2.459635 10.003658 4.266768 11.536987 2.827981 12.295223 1.411562 12.901122 2.436424 13.582618 0.000000 5.124047 9.396432 4.293950 10.168874 6.668269 7.673089 5.207117 9.089102 2.848556 11.533815 5.114323 10.101405 2.459012 12.040442 2.450766 12.533010 1.414127 13.427416 1.412400 13.871223 0.000000 9.396485 5.124186 10.168979 4.293960 7.673169 6.668301 9.089173 5.207176 11.533878 2.848562 10.101599 5.114309 12.040445 2.459015 12.533088 2.450766 13.427394 1.414127 13.871272 1.412399 14.294239 0.000000 3.144006 2.694109 2.837636 4.047863 1.107508 2.169896 2.184970 2.746847 4.226402 5.086662 2.870338 4.748619 4.885557 5.453806 5.271600 6.155169 6.286107 6.736017 6.592408 7.317056 7.034211 7.578840 0.000000 3.211843 2.614669 2.762411 4.100882 1.104905 2.173772 2.192935 2.742387 4.140224 5.158044 2.680000 4.859781 5.071468 5.282262 4.921780 6.439145 6.408715 6.620154 6.295905 7.574361 6.943800 7.662373 1.757586 0.000000 2.614919 3.211879 4.100968 2.762340 2.173781 1.104904 2.742516 2.192931 5.158128 4.140174 4.859847 2.679838 5.282268 5.071490 6.439265 4.921675 6.620156 6.408728 7.574461 6.295818 7.662421 6.943766 2.535984 3.087336 0.000000 2.693825 3.143961 4.047803 2.837660 2.169890 1.107508 2.746711 2.184968 5.086517 4.226430 4.748707 2.870339 5.453473 4.885612 6.155124 5.271610 6.735668 6.286159 7.316946 6.592426 7.578595 7.034248 3.083736 2.536068 1.757585 0.000000 4.180805 5.044178 2.161657 6.748782 3.197799 4.635837 3.034237 5.375285 3.033461 7.766328 1.107548 7.439335 4.411268 7.741722 3.075244 9.055387 5.451775 8.997110 4.451713 10.147046 5.483244 10.130837 3.437974 2.651133 5.317351 4.844766 0.000000 4.438225 5.951737 2.116436 7.611605 3.862667 5.384560 3.369916 6.240298 2.592812 8.659828 1.101495 8.219075 3.816763 8.776352 2.652000 9.829608 4.747030 10.016712 3.882227 10.950170 4.787695 11.044290 3.724887 3.765396 5.772457 5.797679 1.795431 0.000000 3.924765 4.214808 2.132278 5.993039 2.469427 3.982817 2.674599 4.603417 3.376438 6.954290 1.099276 6.753188 4.477302 7.042211 3.946941 8.131619 5.709559 8.265383 5.309669 9.210455 6.069366 9.279444 2.133860 2.344081 4.477907 4.580609 1.788161 1.778226 0.000000 4.214594 3.924716 5.992919 2.132276 3.982712 2.469318 4.603264 2.674549 6.954103 3.376441 6.753172 1.099278 7.041830 4.477309 8.131534 3.946935 8.264975 5.709559 9.210308 5.309661 9.279151 6.069363 4.580469 4.477876 2.343873 2.133830 6.936785 7.768534 6.446692 0.000000 5.951586 4.438224 7.611524 2.116436 5.384493 3.862592 6.240191 3.369893 8.659678 2.592814 8.219097 1.101494 8.776030 3.816743 9.829541 2.652013 10.016351 4.747003 10.950040 3.882225 11.044025 4.787679 5.797622 5.772412 3.765224 3.724864 8.369343 9.244753 7.768591 1.778227 0.000000 5.044265 4.180822 6.748730 2.161658 4.635744 3.197743 5.375267 3.034230 7.766269 3.033455 7.439276 1.107549 7.741572 4.411271 9.055377 3.075203 8.996951 5.451761 10.147012 4.451666 10.130736 5.483212 4.844600 5.317250 2.650991 3.438000 7.814857 8.369253 6.936698 1.788165 1.795431 0.000000 2.291311 6.915324 2.739368 7.270616 4.233304 4.893147 2.785926 6.362915 2.178944 8.655486 4.117427 7.054304 1.090091 9.399614 3.438760 9.475209 2.174967 10.774358 3.918004 10.843294 3.445243 11.444544 4.542641 4.963804 4.561880 4.980108 4.860540 4.325651 4.608925 6.341874 8.043823 6.898874 0.000000 6.915345 2.291470 7.270801 2.739398 4.893349 4.233421 6.363032 2.786032 8.655599 2.178944 7.054647 4.117437 9.399647 1.090088 9.475339 3.438758 10.774358 2.174965 10.843379 3.918002 11.444569 3.445243 4.980558 4.561939 4.963884 4.542718 6.899093 8.044250 6.342385 4.608939 4.325627 4.860564 9.020526 0.000000 4.685140 7.262312 2.698945 8.643120 4.923392 6.264682 3.985425 7.347496 2.188755 9.823244 2.574375 9.039458 3.446984 9.963978 1.094645 11.046626 3.908833 11.276519 2.166350 12.241579 3.434735 12.356029 5.264974 4.698418 6.708001 6.272170 2.436197 2.327699 3.662876 8.346761 9.980968 9.322354 4.351932 9.167991 0.000000 7.262354 4.685177 8.643064 2.698929 6.264592 4.923321 7.347461 3.985408 9.823174 2.188757 9.039411 2.574363 9.963843 3.446984 11.046586 1.094644 11.276369 3.908829 12.241517 2.166346 12.355916 3.434732 6.272089 6.707845 4.698263 5.264968 9.322311 9.980922 8.346722 3.662869 2.327742 2.436140 9.167814 4.351933 11.162868 0.000000 4.587104 9.344765 4.667241 9.689028 6.614032 7.308409 5.100583 8.804918 3.438762 11.096603 5.859705 9.363464 2.165669 11.838302 3.910267 11.899955 1.095818 13.225390 3.432189 13.283159 2.179084 13.906594 6.947188 7.199365 6.993876 7.243455 6.469541 5.728580 6.590999 8.562369 10.290357 9.201037 2.492285 11.421599 5.004634 11.542800 0.000000 9.344807 4.587275 9.689229 4.667261 7.308596 6.614126 8.805046 5.100675 11.096741 3.438765 9.363819 5.859698 11.838373 2.165670 11.900105 3.910264 13.225429 1.095819 13.283270 3.432187 13.906653 2.179084 7.243893 6.993918 7.199410 6.947250 9.201250 10.290823 8.562886 6.591001 5.728546 6.469533 11.421642 2.492282 11.542989 5.004631 13.854959 0.000000 6.140395 9.597600 4.641600 10.750353 7.070404 8.283853 5.839181 9.534151 3.446937 12.022152 4.897542 10.930681 3.923724 12.283882 2.170343 13.177351 3.434111 13.629840 1.095800 14.438674 2.180203 14.657502 7.433169 7.014643 8.543686 8.181342 4.915024 4.416857 5.963250 10.131679 11.859820 11.127035 5.013729 11.531728 2.481148 13.174988 4.344786 13.947639 0.000000 9.597654 6.140488 10.750359 4.641592 8.283828 7.070370 9.534161 5.839197 12.022138 3.446939 10.930721 4.897518 12.283811 3.923723 13.177356 2.170342 13.629750 3.434108 14.438656 1.095800 14.657438 2.180202 8.181391 8.543562 7.014526 7.433174 11.127036 11.859892 10.131761 5.963235 4.416858 4.914961 11.531625 5.013727 13.175027 2.481141 13.947514 4.344784 15.325279 0.000000 6.123598 10.486670 5.389184 11.212521 7.754560 8.725186 6.281138 10.158401 3.943841 12.590044 6.175829 11.089348 3.450733 13.116074 3.444676 13.569700 2.184133 14.506715 2.182265 14.918558 1.095287 15.363774 8.121091 8.030367 8.681157 8.595513 6.513028 5.786033 7.137362 10.242930 12.013908 11.099474 4.349189 12.524073 4.338610 13.362728 2.516887 14.990952 2.518819 15.689783 0.000000 10.486729 6.123745 11.212641 5.389193 8.725276 7.754596 10.158482 6.281200 12.590124 3.943846 11.089562 6.175813 13.116096 3.450736 13.569792 3.444676 14.506712 2.184134 14.918621 2.182265 15.363791 1.095287 8.595778 8.681116 8.030335 8.121130 11.099585 12.014202 10.243247 7.137357 5.786013 6.512991 12.524069 4.349188 13.362851 4.338606 14.990914 2.516887 15.689859 2.518820 16.436718 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C18H20N2O2</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-2.056429"
                                 y3="1.386294"
                                 z3="-0.20716">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.056392"
                                 y3="-1.386424"
                                 z3="0.206962">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-3.048261"
                                 y3="-0.690084"
                                 z3="0.270724">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="3.048231"
                                 y3="0.690052"
                                 z3="-0.270552">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.552633"
                                 y3="-0.498445"
                                 z3="0.190683">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.552622"
                                 y3="0.49843"
                                 z3="-0.190428">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.937538"
                                 y3="0.152418"
                                 z3="0.069534">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.937518"
                                 y3="-0.152486"
                                 z3="-0.069469">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-4.40777"
                                 y3="-0.225383"
                                 z3="0.106816">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="4.40777"
                                 y3="0.225368"
                                 z3="-0.106807">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.857659"
                                 y3="-2.135173"
                                 z3="0.540605">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.857571"
                                 y3="2.13518"
                                 z3="-0.540182">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-4.797219"
                                 y3="1.092474"
                                 z3="0.470145">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.797284"
                                 y3="-1.092392"
                                 z3="-0.470425">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-5.389576"
                                 y3="-1.120086"
                                 z3="-0.398095">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="5.389553"
                                 y3="1.120028"
                                 z3="0.398231">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-6.142436"
                                 y3="1.492841"
                                 z3="0.327931">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="6.142533"
                                 y3="-1.492705"
                                 z3="-0.328358">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-6.733212"
                                 y3="-0.708805"
                                 z3="-0.532253">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="6.733219"
                                 y3="0.708798"
                                 z3="0.532244">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-7.11976"
                                 y3="0.600672"
                                 z3="-0.170694">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="7.119829"
                                 y3="-0.600581"
                                 z3="0.170403">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.380966"
                                 y3="-0.855828"
                                 z3="1.224792">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.475961"
                                 y3="-1.399753"
                                 z3="-0.44381">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.476044"
                                 y3="1.399686"
                                 z3="0.444149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.380871"
                                 y3="0.855911"
                                 z3="-1.22449">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.76898"
                                 y3="-2.729287"
                                 z3="-0.389893">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.716669"
                                 y3="-2.510134"
                                 z3="1.119222">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.951245"
                                 y3="-2.298231"
                                 z3="1.1408">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.951104"
                                 y3="2.298308"
                                 z3="-1.140281">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.716524"
                                 y3="2.510258"
                                 z3="-1.118807">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="2.768949"
                                 y3="2.729141"
                                 z3="0.39042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-4.051148"
                                 y3="1.793781"
                                 z3="0.844104">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.051242"
                                 y3="-1.793667"
                                 z3="-0.844495">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-5.109467"
                                 y3="-2.132166"
                                 z3="-0.707095">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="5.109404"
                                 y3="2.132029"
                                 z3="0.707449">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-6.426781"
                                 y3="2.51155"
                                 z3="0.61463">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="6.426927"
                                 y3="-2.511337"
                                 z3="-0.615283">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-7.473907"
                                 y3="-1.413124"
                                 z3="-0.927326">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="7.47389"
                                 y3="1.413084"
                                 z3="0.927421">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-8.161916"
                                 y3="0.920758"
                                 z3="-0.276105">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="8.162009"
                                 y3="-0.920626"
                                 z3="0.275698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a26" order="S"/>
                           <bond atomRefs2="a6 a25" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a35" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a37" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a38" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a39" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a40" order="S"/>
                           <bond atomRefs2="a21 a41" order="S"/>
                           <bond atomRefs2="a22 a42" order="S"/>
                        </bondArray>
                        <formula concise="C18H20N2O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">276.2047999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H20N2O2/c1-19(15-9-5-3-6-10-15)17(21)13-14-18(22)20(2)16-11-7-4-8-12-16/h3-12H,13-14H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,12,21,22,17,19,18,20,13,15,14,16,5,6,9,10,7,8,3,4,1,2/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,21.1,22.1/rA:42O1O1NNCCC3C3C3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s3s5;s2s4s6;s3;s4;s3;s4;s9;s10;s9;s10;s13;s14;s15;s16;s17s19;s18s20;s5;s5;s6;s6;s11;s11;s11;s12;s12;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.1292282 0.0824791 0.0779279</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= 14878 NPrTT= 75988 LenC2= 11618 LenP2D= 36171.</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= 260 RedAO= T EigKep= 8.85D-04 NBF= 260</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260</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= 240 240 240 240 240 MxSgAt= 42 MxSgA2= 42.</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">-956.167798548364</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-955.955883884892</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.211914663472</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-956.476064462464</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.520180577572</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-956.552470335561</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.076405873097</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-956.614521359590</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.062051024029</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-956.620693684800</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.006172325210</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-956.621160185960</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000466501160</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-956.621229485998</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000069300037</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-956.621234538084</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005052086</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-956.621351492195</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000116954111</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-956.621351777385</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000285190</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-956.621351928195</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000150811</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-956.621352059429</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000131234</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-956.621352105861</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000046432</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-956.621352107468</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001607</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-956.621352107571</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000103</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-956.621352107588</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000017</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">-956.621352108</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.517682052859e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.444743458760e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.927737977988e+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=584754061.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      224986 IEndB=      224986 NGot=   939524096 MDV=   363659696</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   363659696 LenY=   363591655</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=  33930 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=    42.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     43 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=111111111111111111111111111111111111111111</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= 939523412 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=584541567.</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= 33930 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 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">126 vectors produced by pass 0 Test12= 1.43D-14 1.00D-09 XBig12= 5.60D+02 1.24D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 126 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">126 vectors produced by pass 1 Test12= 1.43D-14 1.00D-09 XBig12= 1.69D+02 2.49D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">126 vectors produced by pass 2 Test12= 1.43D-14 1.00D-09 XBig12= 5.73D-01 8.23D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">126 vectors produced by pass 3 Test12= 1.43D-14 1.00D-09 XBig12= 2.38D-04 1.26D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">79 vectors produced by pass 4 Test12= 1.43D-14 1.00D-09 XBig12= 3.64D-08 1.27D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">8 vectors produced by pass 5 Test12= 1.43D-14 1.00D-09 XBig12= 2.64D-12 1.09D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 1.43D-14 1.00D-09 XBig12= 9.79D-16 2.27D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.60D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 593 with 129 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 217.78 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">333.259 -6.328 207.992 15.666 15.104 112.078</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">510.766 4.677 456.748 36.725 40.035 191.906</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">PT3473.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Wed Jan  3 17:03:32 2018</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="79">-18.73498 -18.73498 -14.04736 -14.04736 -10.00397 -10.00397 -9.95077 -9.95076 -9.93983 -9.93982 -9.91205 -9.91196 -9.90853 -9.90853 -9.90785 -9.90785 -9.90459 -9.90458 -9.90347 -9.90347 -9.90062 -9.90062 -0.95022 -0.94864 -0.86661 -0.86641 -0.77175 -0.77122 -0.72466 -0.68647 -0.67885 -0.67765 -0.67553 -0.65146 -0.64643 -0.61720 -0.57247 -0.55163 -0.54558 -0.54061 -0.50414 -0.49395 -0.46690 -0.46322 -0.45866 -0.44136 -0.43346 -0.42930 -0.42400 -0.41499 -0.40635 -0.39945 -0.39658 -0.39179 -0.38892 -0.37353 -0.37137 -0.36232 -0.36000 -0.35404 -0.34941 -0.34772 -0.33502 -0.32935 -0.32048 -0.31879 -0.31497 -0.31199 -0.30407 -0.30354 -0.30282 -0.25220 -0.25103 -0.22690 -0.22638 -0.20945 -0.19874 -0.19394 -0.19256</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="181">-0.05081 -0.04860 -0.03601 -0.03595 -0.01197 -0.00879 0.06788 0.07137 0.07381 0.07506 0.08952 0.09568 0.09986 0.10172 0.11270 0.11301 0.12550 0.12676 0.13535 0.13789 0.13981 0.14263 0.14561 0.15204 0.15891 0.15941 0.16032 0.16956 0.17056 0.18452 0.18471 0.19189 0.20631 0.21029 0.21509 0.21873 0.22930 0.23525 0.23942 0.24381 0.24690 0.25636 0.26038 0.26546 0.26990 0.28108 0.28131 0.28628 0.28708 0.29396 0.29887 0.30389 0.31143 0.31674 0.32242 0.33556 0.34121 0.34253 0.34817 0.35489 0.36076 0.36263 0.36487 0.37089 0.37499 0.38190 0.38553 0.39004 0.39500 0.39570 0.39952 0.40816 0.40878 0.41911 0.41931 0.42314 0.42672 0.43572 0.43737 0.44173 0.45136 0.46240 0.46369 0.47590 0.48222 0.49203 0.49216 0.50182 0.50272 0.51197 0.52348 0.52828 0.54592 0.58648 0.60761 0.61041 0.61629 0.62346 0.62371 0.62712 0.62930 0.64717 0.65729 0.66576 0.67618 0.68745 0.69874 0.71258 0.71759 0.73332 0.76504 0.81260 0.82916 0.83824 0.84564 0.86057 0.87756 0.90522 0.90681 0.92361 0.92900 0.93667 0.94097 0.94543 0.95206 0.96989 0.97741 0.99527 1.00651 1.01864 1.01987 1.03417 1.03573 1.04786 1.06409 1.07692 1.09080 1.10494 1.11569 1.12930 1.13131 1.15275 1.18642 1.18713 1.21000 1.22059 1.22800 1.29007 1.29252 1.32967 1.33606 1.33869 1.43985 1.49210 1.49789 1.54535 1.55806 1.68112 1.69556 22.29809 22.30829 22.43934 22.48103 22.54069 22.54284 22.54969 22.55072 22.56068 22.56131 22.60810 22.63430 22.63612 22.67683 22.67862 22.68659 22.77310 22.77364 31.52627 31.54631 41.55638 41.55929</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="42">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="42">O O N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="42">-0.268314 -0.268309 -0.227966 -0.227959 -0.537275 -0.537283 0.201779 0.201767 0.429345 0.429347 -0.672325 -0.672339 -0.324554 -0.324565 -0.365468 -0.365465 -0.226285 -0.226272 -0.229523 -0.229523 -0.248931 -0.248932 0.250951 0.264983 0.264971 0.250972 0.235600 0.252190 0.262501 0.262514 0.252193 0.235597 0.282300 0.282298 0.241368 0.241368 0.225958 0.225958 0.224813 0.224813 0.228851 0.228852</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="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="22">O O N N C C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="22">-0.268314 -0.268309 -0.227966 -0.227959 -0.021341 -0.021340 0.201779 0.201767 0.429345 0.429347 0.077967 0.077965 -0.042255 -0.042267 -0.124101 -0.124097 -0.000327 -0.000315 -0.004710 -0.004709 -0.020080 -0.020080</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">5.96075710e-05 8.42962602e-05 2.77470792e-04</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.33258549e+02 -6.32776383e+00 2.07991543e+02 1.56656711e+01 1.51044596e+01 1.12077853e+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">-4.5329 -0.0007 -0.0001 0.0007 2.2760 7.3643 7.8200 22.1732 40.0464</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="120">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="120">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="120">7.8200 22.1732 40.0464 40.6434 45.2301 46.0566 97.2919 99.6841 139.7600 144.8693 165.1548 177.3998 185.3114 197.2690 217.9592 268.6514 291.2791 329.9425 351.7800 353.7185 391.1086 394.0138 407.0512 409.0518 436.0013 497.3564 497.9803 555.8516 556.9111 567.3510 593.2817 601.0155 614.3892 615.5507 634.2409 692.8901 693.3677 715.3358 761.5949 764.7219 770.4917 813.3078 830.9348 831.3227 865.4316 886.2747 905.8471 905.9372 964.5773 964.5799 985.6599 985.6986 988.5196 988.5370 1006.6562 1028.1186 1028.4088 1061.6592 1080.4214 1087.0376 1097.1894 1099.4552 1108.8315 1117.2187 1117.5396 1130.4357 1144.7578 1173.7751 1173.8500 1196.0535 1196.0635 1211.7570 1228.3112 1262.6943 1288.2974 1304.0368 1319.3885 1330.5203 1343.4488 1369.5443 1382.8541 1382.8773 1436.1834 1441.0526 1442.4463 1442.7292 1444.7939 1445.6454 1485.2411 1486.0087 1489.6107 1491.2612 1493.6421 1494.3963 1574.1075 1581.6370 1592.1398 1594.0211 1613.2303 1614.2632 2977.4671 2977.5226 2991.4920 2999.5809 3043.0036 3064.0815 3080.2578 3080.2869 3124.2376 3124.3511 3127.2964 3127.3000 3137.4326 3137.4347 3152.5794 3152.5848 3165.9703 3166.0168 3206.5076 3206.5265</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="120">4.2832 5.4485 5.2109 4.5397 4.4155 5.7580 4.3264 3.5322 3.6878 2.6564 2.6206 3.2098 1.3105 1.4699 2.9555 3.4123 5.1519 7.2950 3.6382 3.4525 4.8925 3.7135 2.9574 2.8873 2.9885 3.2826 3.0623 4.4710 2.4404 3.6119 4.9984 4.9673 6.1295 6.2216 5.0122 1.9294 1.8639 5.6348 2.5399 1.8096 2.8294 1.6534 1.2582 1.2522 3.6552 3.5299 1.4511 1.4756 1.3726 1.3727 2.5682 2.5495 1.8498 1.8620 2.2271 2.4091 2.3320 2.4638 1.8280 1.9289 1.7291 1.8261 1.7001 1.6691 1.7730 2.0855 1.1661 1.0513 1.0506 1.1242 1.1241 2.1765 3.8646 2.3173 1.1141 2.4072 1.6291 1.4140 2.4795 2.3746 8.6010 8.6388 1.1496 1.8973 1.9496 1.1533 1.2197 1.2493 2.2108 2.1660 1.0614 1.0903 1.0708 1.0572 8.3888 6.7530 6.8072 7.0978 6.2547 6.3284 1.0443 1.0442 1.0640 1.0618 1.0955 1.0989 1.0911 1.0912 1.0992 1.0992 1.0854 1.0854 1.0895 1.0895 1.0938 1.0938 1.1000 1.1000 1.0946 1.0946</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="120">0.0002 0.0016 0.0049 0.0044 0.0053 0.0072 0.0241 0.0207 0.0424 0.0328 0.0421 0.0595 0.0265 0.0337 0.0827 0.1451 0.2575 0.4679 0.2653 0.2545 0.4409 0.3397 0.2887 0.2846 0.3347 0.4784 0.4474 0.8139 0.4460 0.6850 1.0366 1.0572 1.3632 1.3889 1.1879 0.5457 0.5279 1.6988 0.8680 0.6235 0.9896 0.6444 0.5118 0.5099 1.6130 1.6336 0.7016 0.7135 0.7525 0.7525 1.4701 1.4594 1.0650 1.0721 1.3297 1.5004 1.4532 1.6362 1.2572 1.3429 1.2264 1.3006 1.2315 1.2275 1.3047 1.5702 0.9004 0.8534 0.8530 0.9475 0.9474 1.8830 3.4354 2.1769 1.0894 2.4118 1.6709 1.4749 2.6367 2.6242 9.6906 9.7335 1.3971 2.3213 2.3900 1.4144 1.5001 1.5383 2.8734 2.8180 1.3876 1.4285 1.4076 1.3910 12.2468 9.9532 10.1667 10.6258 9.5907 9.7160 5.4545 5.4545 5.6103 5.6285 5.9770 6.0788 6.0992 6.1000 6.3213 6.3218 6.2541 6.2541 6.3187 6.3187 6.4052 6.4052 6.4964 6.4966 6.6308 6.6308</array>
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                     <scalar dataType="xsd:double" dictRef="x:dipole">0.0008</scalar>
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               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
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                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">5.752E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">6.155E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:ZeroPoint">0.3412325</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Thermal">0.3621559</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C18H20N2O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.0000644 -0.0000975 0.000272</array>
                  <array dataType="xsd:double"
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                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a33" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a34" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a35" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a36" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a37" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a38" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a39" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a40" order="S"/>
                  <bond atomRefs2="a21 a41" order="S"/>
                  <bond atomRefs2="a22 a42" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">276.2047999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C18H20N2O2/c1-19(15-9-5-3-6-10-15)17(21)13-14-18(22)20(2)16-11-7-4-8-12-16/h3-12H,13-14H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,12,21,22,17,19,18,20,13,15,14,16,5,6,9,10,7,8,3,4,1,2/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,21.1,22.1/rA:42O1O1NNCCC3C3C3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s3s5;s2s4s6;s3;s4;s3;s4;s9;s10;s9;s10;s13;s14;s15;s16;s17s19;s18s20;s5;s5;s6;s6;s11;s11;s11;s12;s12;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
