<?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-KIMIK2063</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000203268</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">6-Nov-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-1.6263"
                        y3="-0.87769"
                        z3="0.75252"/>
                  <atom elementType="O"
                        id="a2"
                        x3="3.89126"
                        y3="1.73904"
                        z3="-1.53968"/>
                  <atom elementType="O"
                        id="a3"
                        x3="5.19188"
                        y3="-1.48531"
                        z3="0.8610"/>
                  <atom elementType="O"
                        id="a4"
                        x3="5.79708"
                        y3="0.23078"
                        z3="-0.4848"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-5.51313"
                        y3="0.50517"
                        z3="-0.27739"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-0.63438"
                        y3="0.75432"
                        z3="-0.54558"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-6.67142"
                        y3="-0.43522"
                        z3="-0.38642"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-4.24975"
                        y3="-0.14404"
                        z3="0.17374"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.07771"
                        y3="0.70344"
                        z3="-0.36155"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-7.84203"
                        y3="0.33901"
                        z3="-1.00718"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-7.08416"
                        y3="-1.05652"
                        z3="0.95821"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.75653"
                        y3="0.08339"
                        z3="0.02732"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.73457"
                        y3="0.42241"
                        z3="-0.36573"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.67705"
                        y3="1.22383"
                        z3="-1.02908"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.15265"
                        y3="-0.66408"
                        z3="0.44404"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.47926"
                        y3="-0.15452"
                        z3="-0.06826"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.04177"
                        y3="0.92938"
                        z3="-0.87537"/>
                  <atom elementType="C"
                        id="a18"
                        x3="2.49982"
                        y3="-0.93792"
                        z3="0.58265"/>
                  <atom elementType="C"
                        id="a19"
                        x3="4.90256"
                        y3="-0.41411"
                        z3="0.05573"/>
                  <atom elementType="C"
                        id="a20"
                        x3="6.60375"
                        y3="-1.80009"
                        z3="1.02611"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-6.36647"
                        y3="-1.25711"
                        z3="-1.08779"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-4.16854"
                        y3="-0.24472"
                        z3="1.27826"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-4.17639"
                        y3="-1.17576"
                        z3="-0.23835"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-5.74446"
                        y3="1.29094"
                        z3="0.33789"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.15089"
                        y3="1.74164"
                        z3="0.02452"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.17911"
                        y3="0.79508"
                        z3="-1.46618"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-7.53144"
                        y3="0.84042"
                        z3="-1.93366"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-8.23369"
                        y3="1.11032"
                        z3="-0.33617"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-8.66963"
                        y3="-0.33351"
                        z3="-1.25515"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-7.35663"
                        y3="-0.29642"
                        z3="1.69719"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-7.95451"
                        y3="-1.71132"
                        z3="0.83793"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-6.28248"
                        y3="-1.66453"
                        z3="1.38975"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-0.81613"
                        y3="1.55768"
                        z3="-1.15683"/>
                  <atom elementType="H"
                        id="a34"
                        x3="1.39694"
                        y3="2.06422"
                        z3="-1.65866"/>
                  <atom elementType="H"
                        id="a35"
                        x3="0.40709"
                        y3="-1.28246"
                        z3="0.95572"/>
                  <atom elementType="H"
                        id="a36"
                        x3="2.83319"
                        y3="-1.77521"
                        z3="1.20568"/>
                  <atom elementType="H"
                        id="a37"
                        x3="4.88617"
                        y3="1.48471"
                        z3="-1.39777"/>
                  <atom elementType="H"
                        id="a38"
                        x3="7.12173"
                        y3="-0.94351"
                        z3="1.46928"/>
                  <atom elementType="H"
                        id="a39"
                        x3="7.03771"
                        y3="-2.05486"
                        z3="0.05396"/>
                  <atom elementType="H"
                        id="a40"
                        x3="6.57232"
                        y3="-2.66009"
                        z3="1.7032"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a2 a37" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a24" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a33" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a34" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a35" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a18 a36" order="S"/>
                  <bond atomRefs2="a20 a40" order="S"/>
                  <bond atomRefs2="a20 a38" order="S"/>
                  <bond atomRefs2="a20 a39" order="S"/>
               </bondArray>
               <formula concise="C 14 H 20 N 2 O 4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">260.1607999999998</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/C14H20N2O4/c1-9(2)15-7-6-13(18)16-10-4-5-11(12(17)8-10)14(19)20-3/h4-5,8-9,15-17H,6-7H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,20,15,18,9,8,14,7,13,16,17,12,19,5,6,2,1,4,3/E:(1,2)/CRV:4.3,5.3,8.3,10.3,11.3,12.3,13.3,14.3,18.1,19.1/rA:40O1OOO1NNCCCCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s8;s7;s7;s1s6s9;s6;s13;s13;;s2s14s16;s15s16;s3s4s16;s3;s7;s8;s8;s5;s9;s9;s10;s10;s10;s11;s11;s11;s6;s14;s15;s18;s2;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17255.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=000203268.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p 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">000203268</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="40">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="40">16 16 16 16 14 14 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="40">15.9949146 15.9949146 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 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="40">0 0 0 0 2 2 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="40">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="40">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="40">1 2 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 13 13 14 14 15 15 16 16 16 18 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="40">12 17 37 19 20 19 7 8 24 12 13 33 10 11 21 9 22 23 12 25 26 27 28 29 30 31 32 14 15 17 34 18 35 17 18 19 36 38 39 40</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="40">1.211 1.3485 1.0367 1.371 1.4559 1.2281 1.4959 1.4903 1.0245 1.4274 1.42 1.0257 1.5346 1.5377 1.1227 1.5422 1.1121 1.1134 1.5104 1.1101 1.1131 1.0983 1.0948 1.0948 1.0946 1.0958 1.0948 1.4038 1.4181 1.4046 1.0868 1.3817 1.0955 1.4204 1.413 1.4521 1.0956 1.0947 1.0947 1.095</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="40">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="68">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="68">17 19 7 7 8 12 12 13 5 5 5 10 10 11 5 5 5 9 9 22 8 8 8 12 12 25 7 7 7 27 27 28 7 7 7 30 30 31 1 1 6 6 6 14 13 13 17 13 13 18 17 17 18 2 2 14 15 15 16 3 3 4 3 3 3 38 38 39</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="68">2 3 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="68">37 20 8 24 24 13 33 33 10 11 21 11 21 21 9 22 23 22 23 23 12 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 6 9 9 14 15 15 17 34 34 18 35 35 18 19 19 14 16 16 16 36 36 4 16 16 38 39 40 39 40 40</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="68">112.9445 116.1158 113.8663 110.5548 110.1047 126.6659 117.9059 115.4272 107.6357 113.4594 107.1825 110.66 108.8947 108.8689 107.4453 113.7021 110.3328 109.8152 109.3099 106.1949 110.476 110.0677 108.6912 110.6147 111.6545 105.1974 110.8449 112.3581 110.9973 107.2509 107.6462 107.5267 112.1238 111.0184 111.8718 106.9393 107.5664 107.0387 121.9261 125.0335 113.0394 116.9968 122.3854 120.6177 118.7474 122.8322 118.4204 119.7744 119.9048 120.3208 118.119 119.1323 122.7487 115.6136 122.9594 121.427 121.3145 120.3434 118.342 121.0041 113.3708 125.6251 109.6074 109.5136 102.2453 110.7352 112.197 112.1931</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="68">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="88">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="88">37 37 20 20 19 19 19 8 8 8 24 24 24 7 7 7 24 24 24 13 13 33 33 12 12 33 33 5 5 5 11 11 11 21 21 21 5 5 5 10 10 10 21 21 21 5 5 5 22 22 22 23 23 23 8 8 25 25 26 26 6 6 15 15 6 6 14 14 13 13 34 34 13 13 35 35 18 18 19 19 17 17 19 19 17 17 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="88">2 2 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="88">17 17 19 19 20 20 20 7 7 7 7 7 7 8 8 8 8 8 8 12 12 12 12 13 13 13 13 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 18 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="88">14 16 4 16 38 39 40 10 11 21 10 11 21 9 22 23 9 22 23 1 9 1 9 14 15 14 15 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 12 25 26 12 25 26 12 25 26 1 6 1 6 1 6 17 34 17 34 18 35 18 35 2 16 2 16 16 36 16 36 2 14 2 14 15 36 15 36 3 4 3 4</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="88">-179.9757 0.0423 -0.0803 179.9391 60.115 -61.5525 179.3045 -173.7053 63.506 -56.7063 61.73 -61.0586 178.7291 154.4756 -83.7871 35.3908 -80.7188 41.0185 160.1964 -0.0848 179.553 179.5447 -0.8175 179.9836 -0.0894 0.3462 -179.7268 51.6767 -68.3057 171.2529 176.1703 56.188 -64.2534 -64.2009 175.8167 55.3753 58.5861 178.1332 -62.3623 -62.5183 57.0288 176.5333 177.8375 -62.6154 56.8891 -178.5056 59.0468 -55.6752 57.3616 -65.086 -179.808 -58.7667 178.7857 64.0636 -5.8786 174.4968 116.2481 -63.3765 -126.9636 53.4119 179.9164 -0.1185 -0.012 179.9531 -179.9218 0.1303 0.0027 -179.9452 -179.983 -0.0006 0.0503 -179.9673 0.0198 -179.9798 179.9674 -0.0321 -179.9969 0.022 -0.0167 -179.9978 -0.0317 179.9679 179.9888 -0.0116 179.9966 0.017 -0.0241 179.9962</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="88">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">206</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">240</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">40</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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= 12880 NPrTT= 65460 LenC2= 9738 LenP2D= 30603.</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= 240 RedAO= T EigKep= 3.60D-04 NBF= 240</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240</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 31 out of a maximum of 206</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="114">0.00082 0.00124 0.00229 0.00262 0.00275 0.00298 0.00457 0.00941 0.01379 0.01454 0.01508 0.01740 0.01810 0.01924 0.01958 0.02029 0.02068 0.02071 0.02104 0.02127 0.02183 0.02245 0.03611 0.03784 0.03986 0.04223 0.04535 0.04755 0.05315 0.05407 0.05463 0.05523 0.05537 0.05579 0.05918 0.08506 0.08632 0.09130 0.10154 0.10532 0.12005 0.12693 0.13111 0.15094 0.15632 0.15814 0.15971 0.15980 0.15998 0.16001 0.16009 0.16024 0.16045 0.16072 0.16148 0.16498 0.16850 0.18434 0.20458 0.21268 0.22200 0.22415 0.22446 0.23194 0.23504 0.24011 0.24618 0.24825 0.25100 0.25355 0.26951 0.27822 0.28149 0.28791 0.29352 0.31149 0.31388 0.32230 0.32351 0.32427 0.32682 0.32836 0.33437 0.33785 0.33920 0.34173 0.34197 0.34235 0.34259 0.34270 0.34296 0.34300 0.34374 0.34761 0.35175 0.35514 0.36723 0.38778 0.39575 0.39864 0.41164 0.41814 0.42124 0.43456 0.44042 0.44583 0.46040 0.49038 0.50471 0.56368 0.57816 0.74968 0.78783 0.84711</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.29081765D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00059830 0.00000040</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000022 0.00000004</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="196">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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="196">2.39008 2.60677 1.93285 2.61435 2.80296 2.42245 2.81265 2.79060 1.94869 2.65129 2.68113 1.93341 2.91419 2.93784 2.09621 2.91743 2.10990 2.08783 2.89554 2.09558 2.09327 2.08528 2.09429 2.08781 2.09324 2.09033 2.08873 2.67450 2.70250 2.66453 2.07027 2.64488 2.05967 2.72034 2.68757 2.76546 2.06699 2.08353 2.08356 2.07612 1.88076 2.02329 2.03388 1.93508 1.95644 2.25574 2.01650 2.01085 1.89642 1.99426 1.85249 1.93884 1.89033 1.88707 1.92039 1.99521 1.89477 1.90504 1.88541 1.85921 1.95312 1.92831 1.87493 1.94230 1.89621 1.86524 1.92606 1.93323 1.93666 1.88815 1.90011 1.87816 1.92907 1.93557 1.94513 1.88299 1.88872 1.88020 2.15603 2.13623 1.99074 2.04113 2.14094 2.10111 2.10249 2.12354 2.05716 2.07414 2.08518 2.12386 2.07100 2.06542 2.14677 2.06001 2.13340 2.08977 2.12785 2.09269 2.06264 2.11999 2.00580 2.15739 1.92357 1.92314 1.82494 1.90662 1.94249 1.94209 -3.14141 -0.00017 -0.00132 3.14002 1.04692 -1.05852 3.13613 -3.01683 1.09060 -0.98724 1.00061 -1.17515 3.03020 2.85361 -1.27891 0.79367 -1.17402 0.97664 3.04923 0.03039 -3.09135 -3.12754 0.03390 3.13095 -0.01103 0.00565 -3.13632 0.97048 -1.12004 3.07822 -3.10459 1.08807 -0.99685 -1.03461 -3.12513 1.07314 1.11197 -3.08367 -0.98904 -1.04106 1.04648 3.14112 -3.11301 -1.02547 1.06917 -2.99328 1.11517 -0.91341 1.08733 -1.08741 -3.11598 -0.92756 -3.10230 1.15231 0.62426 -2.53693 2.79121 -0.36999 -1.44301 1.67898 3.14141 -0.00072 0.00019 3.14125 3.14057 -0.00226 -0.00142 3.13894 -3.14082 0.00112 0.00129 -3.13996 0.00136 -3.14067 -3.13897 0.00219 3.14077 -0.00118 -0.00054 3.14069 -0.00007 -3.14124 3.14123 0.00006 -3.14050 0.00083 0.00139 -3.14047</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="196">0.00002 0.00002 -0.00003 0.00002 -0.00001 -0.00002 0.00004 0.00003 0.00002 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00003 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="196">0.00009 0.00002 -0.00001 0.00005 -0.00001 -0.00005 0.00003 0.00013 0.00004 -0.00003 -0.00001 0.00000 0.00000 0.00002 0.00000 -0.00014 0.00001 0.00000 -0.00002 0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00007 0.00001 -0.00013 -0.00009 -0.00013 0.00001 -0.00002 0.00001 0.00001 -0.00004 -0.00005 0.00007 -0.00001 0.00002 -0.00006 -0.00005 -0.00004 0.00007 0.00005 0.00003 0.00009 0.00002 0.00006 0.00000 -0.00012 -0.00005 -0.00006 0.00008 -0.00003 0.00001 -0.00001 0.00002 -0.00003 0.00000 0.00000 -0.00001 0.00001 0.00004 -0.00001 -0.00005 0.00006 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00003 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00004 0.00004 0.00002 -0.00003 0.00003 0.00001 -0.00001 -0.00002 -0.00003 -0.00004 -0.00002 0.00002 -0.00040 -0.00041 -0.00038 -0.00015 -0.00021 -0.00018 0.00026 0.00019 0.00023 0.00063 0.00064 0.00062 0.00024 0.00025 0.00023 0.00013 0.00020 0.00004 0.00012 -0.00070 -0.00086 -0.00061 -0.00078 -0.00043 -0.00045 -0.00051 -0.00043 -0.00045 -0.00051 -0.00037 -0.00039 -0.00045 -0.00012 -0.00016 -0.00010 -0.00016 -0.00019 -0.00014 -0.00020 -0.00023 -0.00018 0.00019 0.00012 0.00013 0.00024 0.00016 0.00018 0.00014 0.00007 0.00009 0.00023 0.00016 0.00031 0.00024 0.00018 0.00011 -0.00022 -0.00024 -0.00005 -0.00008 0.00017 0.00027 -0.00001 0.00010 0.00006 0.00007 0.00008 0.00009 0.00005 0.00000 -0.00006 -0.00011 -0.00001 -0.00002 -0.00001 -0.00002 -0.00004 0.00001 -0.00004 0.00001 -0.00006 -0.00002 -0.00005 -0.00001</array>
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                        <array dataType="xsd:double" dictRef="cc:delta.total" size="196">0.00007 0.00005 -0.00008 0.00008 -0.00004 -0.00007 0.00017 0.00016 0.00007 -0.00006 0.00000 0.00001 -0.00003 -0.00002 -0.00001 -0.00011 -0.00001 0.00000 -0.00006 0.00002 0.00002 -0.00001 -0.00001 0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00002 -0.00003 0.00004 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00007 -0.00022 -0.00012 -0.00024 0.00000 0.00000 0.00000 0.00005 0.00000 -0.00004 0.00001 -0.00005 0.00003 -0.00009 -0.00004 -0.00013 0.00010 0.00006 0.00011 0.00004 0.00004 0.00001 -0.00001 -0.00006 -0.00003 -0.00011 0.00006 0.00002 0.00001 0.00001 0.00001 -0.00006 0.00003 0.00002 -0.00002 0.00002 0.00002 0.00004 -0.00010 0.00007 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00006 0.00007 0.00007 0.00000 -0.00001 0.00000 0.00000 -0.00006 -0.00003 -0.00009 -0.00007 -0.00001 -0.00119 -0.00123 -0.00115 0.00013 0.00009 0.00008 0.00081 0.00076 0.00076 0.00085 0.00088 0.00090 0.00022 0.00025 0.00028 0.00029 0.00023 0.00016 0.00009 -0.00099 -0.00106 -0.00086 -0.00093 -0.00030 -0.00029 -0.00035 -0.00026 -0.00024 -0.00031 -0.00025 -0.00023 -0.00030 -0.00029 -0.00035 -0.00029 -0.00036 -0.00041 -0.00036 -0.00033 -0.00038 -0.00032 0.00029 0.00025 0.00025 0.00033 0.00029 0.00029 0.00012 0.00008 0.00008 0.00008 0.00015 0.00015 0.00022 0.00007 0.00014 -0.00019 -0.00024 -0.00012 -0.00017 0.00014 0.00039 0.00006 0.00031 0.00007 0.00012 0.00011 0.00017 -0.00002 0.00007 -0.00027 -0.00017 -0.00002 -0.00008 -0.00005 -0.00011 0.00002 -0.00007 0.00006 -0.00003 0.00003 0.00009 -0.00001 0.00006</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="196">2.39015 2.60682 1.93277 2.61443 2.80293 2.42239 2.81282 2.79077 1.94877 2.65123 2.68114 1.93341 2.91416 2.93783 2.09621 2.91732 2.10989 2.08784 2.89549 2.09560 2.09329 2.08527 2.09428 2.08783 2.09325 2.09033 2.08872 2.67450 2.70249 2.66451 2.07028 2.64490 2.05966 2.72033 2.68754 2.76549 2.06699 2.08353 2.08357 2.07612 1.88075 2.02322 2.03366 1.93496 1.95619 2.25574 2.01649 2.01085 1.89647 1.99426 1.85245 1.93885 1.89029 1.88710 1.92030 1.99517 1.89465 1.90514 1.88547 1.85932 1.95317 1.92835 1.87495 1.94228 1.89616 1.86521 1.92595 1.93329 1.93668 1.88816 1.90012 1.87817 1.92901 1.93560 1.94515 1.88296 1.88874 1.88022 2.15607 2.13613 1.99081 2.04112 2.14096 2.10111 2.10249 2.12354 2.05715 2.07414 2.08518 2.12386 2.07099 2.06541 2.14678 2.06000 2.13341 2.08978 2.12786 2.09269 2.06264 2.11998 2.00574 2.15747 1.92364 1.92314 1.82493 1.90662 1.94249 1.94203 -3.14144 -0.00026 -0.00140 3.14001 1.04573 -1.05975 3.13498 -3.01670 1.09068 -0.98716 1.00142 -1.17438 3.03095 2.85446 -1.27804 0.79458 -1.17380 0.97689 3.04951 0.03068 -3.09112 -3.12738 0.03400 3.12996 -0.01209 0.00479 -3.13726 0.97018 -1.12033 3.07787 -3.10485 1.08783 -0.99716 -1.03486 -3.12536 1.07284 1.11168 -3.08402 -0.98933 -1.04142 1.04607 3.14076 -3.11333 -1.02585 1.06884 -2.99299 1.11541 -0.91315 1.08766 -1.08712 -3.11569 -0.92745 -3.10223 1.15239 0.62434 -2.53678 2.79135 -0.36977 -1.44294 1.67912 3.14121 -0.00096 0.00007 3.14108 3.14071 -0.00187 -0.00135 3.13925 -3.14075 0.00125 0.00140 -3.13979 0.00134 -3.14059 -3.13924 0.00202 3.14075 -0.00126 -0.00059 3.14058 -0.00004 -3.14130 3.14129 0.00003 -3.14047 0.00093 0.00138 -3.14041</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">0.000037 0.000007 0.002846 0.000598</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">-5.460990e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="40">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="40">1 2 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 13 13 14 14 15 15 16 16 16 18 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="40">12 17 37 19 20 19 7 8 24 12 13 33 10 11 21 9 22 23 12 25 26 27 28 29 30 31 32 14 15 17 34 18 35 17 18 19 36 38 39 40</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="40">1.2648 1.3794 1.0228 1.3835 1.4833 1.2819 1.4884 1.4767 1.0312 1.403 1.4188 1.0231 1.5421 1.5546 1.1093 1.5438 1.1165 1.1048 1.5323 1.1089 1.1077 1.1035 1.1082 1.1048 1.1077 1.1062 1.1053 1.4153 1.4301 1.41 1.0955 1.3996 1.0899 1.4395 1.4222 1.4634 1.0938 1.1026 1.1026 1.0986</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="40">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="68">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="68">17 19 7 7 8 12 12 13 5 5 5 10 10 11 5 5 5 9 9 22 8 8 8 12 12 25 7 7 7 27 27 28 7 7 7 30 30 31 1 1 6 6 6 14 13 13 17 13 13 18 17 17 18 2 2 14 15 15 16 3 3 4 3 3 3 38 38 39</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="68">2 3 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="68">37 20 8 24 24 13 33 33 10 11 21 11 21 21 9 22 23 22 23 23 12 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 6 9 9 14 15 15 17 34 34 18 35 35 18 19 19 14 16 16 16 36 36 4 16 16 38 39 40 39 40 40</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="68">107.7596 115.9261 116.5329 110.872 112.0956 129.2442 115.5368 115.2132 108.6571 114.2626 106.14 111.0874 108.3081 108.1211 110.0301 114.3173 108.5626 109.1507 108.0259 106.5247 111.9057 110.4843 107.4257 111.2854 108.6451 106.8704 110.3551 110.766 110.9623 108.1831 108.8683 107.6107 110.5278 110.9001 111.4475 107.8871 108.2156 107.7278 123.5315 122.3971 114.0612 116.948 122.667 120.385 120.4636 121.6697 117.8666 118.8396 119.4721 121.6882 118.6596 118.3396 123.0008 118.0301 122.2348 119.7351 121.917 119.9023 118.1807 121.4666 114.9238 123.6096 110.2126 110.1876 104.5613 109.2414 111.2964 111.2738</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="68">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="87">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="87">37 37 20 20 19 19 19 8 8 8 24 24 24 7 7 7 24 24 24 13 13 33 33 12 12 33 33 5 5 5 11 11 11 21 21 21 5 5 5 10 10 10 21 21 21 5 5 5 22 22 22 23 23 23 8 8 25 25 26 26 6 6 15 15 6 6 14 14 13 13 34 34 13 13 35 35 18 18 19 19 17 17 19 19 17 17 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="87">2 2 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="87">17 17 19 19 20 20 20 7 7 7 7 7 7 8 8 8 8 8 8 12 12 12 12 13 13 13 13 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 18 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="87">14 16 4 16 38 39 40 10 11 21 10 11 21 9 22 23 9 22 23 1 9 1 9 14 15 14 15 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 12 25 26 12 25 26 12 25 26 1 6 1 6 1 6 17 34 17 34 18 35 18 35 2 16 2 16 16 36 16 36 2 14 2 14 15 36 15 36 3 4 3</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="87">-179.9895 -0.0099 -0.0757 179.9097 59.9838 -60.6489 179.6872 -172.8518 62.4867 -56.5649 57.3306 -67.331 173.6175 163.4999 -73.2764 45.4741 -67.2662 55.9575 174.708 1.7412 -177.1213 -179.195 1.9426 179.3901 -0.6318 0.3237 -179.6982 55.6044 -64.1738 176.3692 -177.88 62.3418 -57.1151 -59.2786 -179.0568 61.4862 63.7114 -176.6814 -56.6677 -59.6482 59.959 179.9726 -178.3622 -58.755 61.2587 -171.5023 63.8943 -52.3343 62.2994 -62.304 -178.5326 -53.1455 -177.7489 66.0225 35.7676 -145.3554 159.9243 -21.1988 -82.6784 96.1986 179.9893 -0.0413 0.0106 179.9801 179.9414 -0.1294 -0.0813 179.848 -179.9555 0.0644 0.0739 -179.9062 0.0777 -179.947 -179.8499 0.1254 179.9529 -0.0678 -0.031 179.9483 -0.0039 -179.9796 179.9792 0.0035 -179.9375 0.0477 0.0794</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="87">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-1.626303"
                                 y3="-0.877686"
                                 z3="0.75252">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.891259"
                                 y3="1.739038"
                                 z3="-1.539682">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="5.191883"
                                 y3="-1.485305"
                                 z3="0.860995">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="5.797075"
                                 y3="0.23078"
                                 z3="-0.484802">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-5.513134"
                                 y3="0.505167"
                                 z3="-0.277385">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-0.634381"
                                 y3="0.754321"
                                 z3="-0.545578">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-6.671424"
                                 y3="-0.435215"
                                 z3="-0.386421">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-4.249747"
                                 y3="-0.144043"
                                 z3="0.17374">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.077706"
                                 y3="0.703444"
                                 z3="-0.361546">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-7.842028"
                                 y3="0.339008"
                                 z3="-1.007183">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-7.084165"
                                 y3="-1.056521"
                                 z3="0.958205">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.756531"
                                 y3="0.083388"
                                 z3="0.02732">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.734569"
                                 y3="0.422408"
                                 z3="-0.365727">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.677048"
                                 y3="1.223831"
                                 z3="-1.02908">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.152649"
                                 y3="-0.664075"
                                 z3="0.444042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.479264"
                                 y3="-0.154516"
                                 z3="-0.068263">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.04177"
                                 y3="0.929383"
                                 z3="-0.875371">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.499821"
                                 y3="-0.937917"
                                 z3="0.582646">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.902564"
                                 y3="-0.414107"
                                 z3="0.055731">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="6.603753"
                                 y3="-1.800091"
                                 z3="1.026113">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-6.366469"
                                 y3="-1.257113"
                                 z3="-1.087791">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-4.168542"
                                 y3="-0.244722"
                                 z3="1.27826">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.176391"
                                 y3="-1.175761"
                                 z3="-0.238349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-5.744456"
                                 y3="1.290938"
                                 z3="0.337888">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.15089"
                                 y3="1.741643"
                                 z3="0.024518">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.179109"
                                 y3="0.795081"
                                 z3="-1.466175">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-7.531443"
                                 y3="0.840421"
                                 z3="-1.933656">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-8.233689"
                                 y3="1.110317"
                                 z3="-0.336166">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-8.66963"
                                 y3="-0.333505"
                                 z3="-1.255153">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-7.35663"
                                 y3="-0.296419"
                                 z3="1.697194">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-7.954514"
                                 y3="-1.711323"
                                 z3="0.837928">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-6.282483"
                                 y3="-1.664527"
                                 z3="1.389745">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-0.816129"
                                 y3="1.557679"
                                 z3="-1.156831">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="1.396942"
                                 y3="2.064217"
                                 z3="-1.658657">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="0.407089"
                                 y3="-1.282464"
                                 z3="0.955718">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="2.833186"
                                 y3="-1.775205"
                                 z3="1.205677">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="4.886165"
                                 y3="1.484711"
                                 z3="-1.397774">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="7.121731"
                                 y3="-0.94351"
                                 z3="1.469282">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="7.037707"
                                 y3="-2.054862"
                                 z3="0.053964">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="6.572321"
                                 y3="-2.660089"
                                 z3="1.703204">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a2 a37" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a33" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a35" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a18 a36" order="S"/>
                           <bond atomRefs2="a20 a40" order="S"/>
                           <bond atomRefs2="a20 a38" order="S"/>
                           <bond atomRefs2="a20 a39" order="S"/>
                        </bondArray>
                        <formula concise="C 14 H 20 N 2 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">260.1607999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H20N2O4/c1-9(2)15-7-6-13(18)16-10-4-5-11(12(17)8-10)14(19)20-3/h4-5,8-9,15-17H,6-7H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,20,15,18,9,8,14,7,13,16,17,12,19,5,6,2,1,4,3/E:(1,2)/CRV:4.3,5.3,8.3,10.3,11.3,12.3,13.3,14.3,18.1,19.1/rA:40O1OOO1NNCCCCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s8;s7;s7;s1s6s9;s6;s13;s13;;s2s14s16;s15s16;s3s4s16;s3;s7;s8;s8;s5;s9;s9;s10;s10;s10;s11;s11;s11;s6;s14;s15;s18;s2;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.1972791 0.0868456 0.0815637</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="240">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
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                             dataType="xsd:double"
                             dictRef="g:orbitalcoeff"
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                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">14  C  1S</scalar>
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                     </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="240">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</array>
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                     <matrix cols="1"
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                             dictRef="g:totaloccup"
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                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-14.2935 6.2735 0.5711</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">12.8971 -4.1429 -8.7542 -14.2935 6.2735 0.5711</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">80.0399 18.5832 35.9326 25.8368 -75.5303 89.5076 28.1520 5.2383 15.4569 -16.9225</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-13900.1762 -788.4783 -572.6494 -256.3077 96.1028 78.5458 221.7828 -79.1012 230.7855 -2516.4378 -2627.8151 -218.8337 114.6741 2.2539 17.9385</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="-1.680914"
                                 y3="-1.523277"
                                 z3="-0.125598">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.841595"
                                 y3="2.220258"
                                 z3="-0.581662">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="5.325385"
                                 y3="-1.566729"
                                 z3="0.6551">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="5.783655"
                                 y3="0.640189"
                                 z3="0.082189">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-5.553341"
                                 y3="0.287889"
                                 z3="-0.59062">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-0.660958"
                                 y3="0.539904"
                                 z3="-0.606714">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-6.782053"
                                 y3="-0.415118"
                                 z3="-0.130883">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="-4.271072"
                                 y3="-0.198438"
                                 z3="-0.042911">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.097803"
                                 y3="0.325824"
                                 z3="-0.898498">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-7.983845"
                                 y3="0.110676"
                                 z3="-0.941673">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="C"
                                 id="a11"
                                 x3="-7.047064"
                                 y3="-0.305247"
                                 z3="1.397056">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.766084"
                                 y3="-0.317594"
                                 z3="-0.498069">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.712307"
                                 y3="0.267824"
                                 z3="-0.376287">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.620222"
                                 y3="1.334514"
                                 z3="-0.578503">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.185411"
                                 y3="-1.015336"
                                 z3="0.041883">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.492194"
                                 y3="-0.140687"
                                 z3="0.048715">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.002066"
                                 y3="1.146224"
                                 z3="-0.370714">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.558486"
                                 y3="-1.195392"
                                 z3="0.244764">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
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                                 id="a19"
                                 x3="4.932055"
                                 y3="-0.302393"
                                 z3="0.254239">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
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                                 id="a20"
                                 x3="6.781044"
                                 y3="-1.755987"
                                 z3="0.867965">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-6.635789"
                                 y3="-1.486219"
                                 z3="-0.379534">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-4.09507"
                                 y3="0.073027"
                                 z3="1.025699">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a23"
                                 x3="-4.263623"
                                 y3="-1.302151"
                                 z3="-0.092089">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-5.65531"
                                 y3="1.309181"
                                 z3="-0.490887">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.042545"
                                 y3="1.432094"
                                 z3="-0.845101">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.314013"
                                 y3="0.06529"
                                 z3="-1.953203">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-7.79866"
                                 y3="-0.007789"
                                 z3="-2.023035">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-8.156303"
                                 y3="1.18595"
                                 z3="-0.736095">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-8.908214"
                                 y3="-0.432918"
                                 z3="-0.675819">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-7.228404"
                                 y3="0.748879"
                                 z3="1.685018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-7.937339"
                                 y3="-0.894488"
                                 z3="1.68652">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-6.189257"
                                 y3="-0.681111"
                                 z3="1.984081">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-0.871594"
                                 y3="1.494919"
                                 z3="-0.907288">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="1.280954"
                                 y3="2.325691"
                                 z3="-0.898932">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="0.472845"
                                 y3="-1.825629"
                                 z3="0.195568">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="2.939389"
                                 y3="-2.169834"
                                 z3="0.563795">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="4.797357"
                                 y3="1.911989"
                                 z3="-0.387616">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="7.144382"
                                 y3="-1.068129"
                                 z3="1.649286">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="7.33056"
                                 y3="-1.564836"
                                 z3="-0.068602">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="6.880352"
                                 y3="-2.804222"
                                 z3="1.181558">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a2 a37" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a33" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a35" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a18 a36" order="S"/>
                           <bond atomRefs2="a20 a39" order="S"/>
                           <bond atomRefs2="a20 a38" order="S"/>
                           <bond atomRefs2="a20 a40" order="S"/>
                        </bondArray>
                        <formula concise="C 14 H 20 N 2 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">260.1607999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H20N2O4/c1-9(2)15-7-6-13(18)16-10-4-5-11(12(17)8-10)14(19)20-3/h4-5,8-9,15-17H,6-7H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,20,15,18,9,8,14,7,13,16,17,12,19,5,6,2,1,4,3/E:(1,2)/CRV:4.3,5.3,8.3,10.3,11.3,12.3,13.3,14.3,18.1,19.1/rA:40O1OOO1NNCCCCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s8;s7;s7;s1s6s9;s6;s13;s13;;s2s14s16;s15s16;s3s4s16;s3;s7;s8;s8;s5;s9;s9;s10;s10;s10;s11;s11;s11;s6;s14;s15;s18;s2;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="820">0.000000 6.687312 0.000000 7.049794 4.251175 0.000000 7.774544 2.590157 2.325667 0.000000 4.300263 9.591608 11.105769 11.362406 0.000000 2.351276 4.805954 6.470423 6.482104 4.898896 0.000000 5.220121 10.954921 12.187454 12.611744 1.488392 6.213396 0.000000 2.910491 8.482671 9.718613 10.090415 1.476724 3.727727 2.521847 0.000000 2.454409 7.200313 8.771859 8.940966 2.475055 2.463571 3.835613 1.543840 0.000000 6.562220 12.017528 13.509218 13.815670 2.462111 7.343100 1.542123 3.832494 4.890967 0.000000 5.709435 11.351493 12.458705 12.932520 2.556145 6.746238 1.554639 3.129065 4.611343 2.553469 0.000000 1.264776 6.155789 7.292398 7.632339 3.836469 1.403000 5.030337 2.548791 1.532255 6.248260 5.610741 0.000000 2.999732 3.694133 5.070487 5.105627 6.269345 1.418795 7.529413 5.016234 3.846167 8.715929 7.980038 2.549503 0.000000 4.389714 2.391453 4.864896 4.272326 7.249523 2.415778 8.594173 6.110986 4.835247 9.688539 9.039553 3.768687 1.415284 0.000000 2.915796 4.232398 4.221310 4.887355 6.892694 2.499705 7.991908 5.517945 4.585733 9.290347 8.373432 3.080537 1.430103 2.468954 0.000000 5.357517 2.468505 2.400393 2.421090 9.078224 4.259280 10.279481 7.764022 6.674048 11.521438 10.626433 5.289590 2.841704 2.464528 2.467045 0.000000 5.395981 1.379441 3.716210 2.863289 8.601168 3.720358 9.910817 7.403656 6.177379 11.049371 10.306154 4.989412 2.452471 1.410008 2.853562 1.439543 0.000000 4.268159 3.741124 2.821701 3.714499 8.288530 3.755141 9.380597 6.907933 5.967809 10.688975 9.715283 4.474844 2.436203 2.821086 1.399613 1.422199 2.461451 0.000000 6.735442 2.872560 1.383453 1.281907 10.535927 5.721232 11.720979 9.208510 8.136466 12.977723 12.033509 6.740271 4.304531 3.786972 3.819781 1.463416 2.492772 2.536014 0.000000 8.523265 5.152893 1.483264 2.711805 12.587373 7.926486 13.665768 11.198434 10.249192 14.992037 13.914063 8.774304 6.517173 6.186884 5.704567 3.754583 4.923192 4.304956 2.430711 0.000000 4.961517 11.115503 12.006108 12.608624 2.088949 6.313113 1.109268 2.713592 4.008762 2.164100 2.172582 5.009368 7.554548 8.726847 7.846687 10.225943 9.990900 9.220033 11.645519 13.477404 0.000000 3.114774 8.377640 9.569279 9.939873 2.187512 3.830910 2.965779 1.116511 2.181967 4.358273 2.999211 2.810450 5.011425 6.068721 5.480502 7.652892 7.312391 6.818251 9.067804 11.029960 3.295630 0.000000 2.592375 8.851079 9.621713 10.234786 2.107162 4.078872 2.670360 1.104833 2.158641 4.069143 3.310425 2.715119 5.225463 6.465929 5.458221 7.843566 7.672184 6.831254 9.256346 11.095599 2.396597 1.780161 0.000000 4.894086 9.540938 11.408760 11.472832 1.031204 5.054578 2.091019 2.095164 2.770195 2.657385 2.847400 4.215748 6.453224 7.276104 7.244493 9.277399 8.659744 8.618614 10.735207 12.880397 2.964455 2.502490 2.985780 0.000000 3.332557 6.934117 9.014754 8.910038 2.770932 2.554366 4.231574 2.193496 1.108936 5.115850 4.907321 2.193443 3.959068 4.671402 4.965105 6.780514 6.069933 6.281961 8.234758 10.469066 4.652387 2.540623 3.087742 2.639530 0.000000 2.920736 7.597877 9.170929 9.340284 2.630736 3.012805 3.947017 2.152842 1.107713 4.778345 5.029633 2.158727 4.328849 5.277065 5.039141 7.097504 6.600421 6.395829 8.544333 10.638901 3.989713 3.079605 2.497078 3.027756 1.780376 0.000000 6.582081 11.938898 13.484927 13.759765 2.679682 7.297447 2.186240 4.049829 4.844991 1.103482 3.514314 6.230047 8.673194 9.623087 9.273218 11.480122 10.987156 10.668823 12.936146 14.966023 2.497823 4.797697 4.230888 2.945478 5.106997 4.485786 0.000000 7.045799 12.043387 13.829988 13.974615 2.757369 7.524248 2.195054 4.182350 5.133674 1.108250 2.829207 6.569033 8.923264 9.778924 9.629046 11.750037 11.164420 11.019962 13.209884 15.308570 3.095090 4.564661 4.664584 2.516004 5.120838 5.117128 1.791406 0.000000 7.329768 13.023280 14.340579 14.750497 3.432491 8.304721 2.194956 4.686005 5.863971 1.104821 2.788726 7.145273 9.650657 10.676201 10.135856 12.424994 12.018384 11.528835 13.872097 15.820448 2.522131 5.130059 4.761148 3.694657 6.157353 5.759775 1.796340 1.785984 0.000000 6.262242 11.395072 12.807045 13.110856 2.863018 6.958955 2.202638 3.553725 4.890337 2.806688 1.107695 5.978309 8.217985 9.152305 8.752407 10.881179 10.442531 10.081554 12.289388 14.255054 3.099875 3.272501 4.019299 2.742831 4.938593 5.387615 3.827192 2.629413 3.129210 0.000000 6.543853 12.393126 13.319744 13.899453 3.502403 7.762868 2.206226 4.113019 5.620728 2.814234 1.106157 6.571882 8.967860 10.072029 9.270599 11.570863 11.316683 10.598657 12.962380 14.766279 2.512520 4.016939 4.101930 3.847715 5.981730 5.961870 3.816578 3.200816 2.595436 1.789761 0.000000 5.048282 10.752626 11.624865 12.194820 2.823550 6.226169 2.212517 2.832155 4.345143 3.522430 1.105308 5.085044 7.355501 8.462715 7.633450 9.887780 9.662538 8.933796 11.261410 13.062533 2.536586 2.423394 2.899007 3.220532 4.729873 4.932175 4.370415 3.841164 3.811745 1.792802 1.786019 0.000000 3.221109 4.779780 7.086416 6.782475 4.845200 1.023116 6.259758 3.895005 2.514531 7.245787 6.832791 2.062226 2.072791 2.518527 3.381357 4.757289 3.926161 4.508929 6.185613 8.501927 6.510887 4.018584 4.471466 4.805396 2.172750 3.017150 7.175463 7.293268 8.267853 6.905481 7.896953 6.432158 0.000000 4.917851 2.582374 5.824377 4.906916 7.138298 2.654327 8.550674 6.158653 4.813833 9.525998 9.030465 4.053651 2.198029 1.095541 3.472279 3.445379 2.152297 3.916395 4.644046 7.073401 8.802003 6.138431 6.674921 7.022219 4.415208 5.228253 9.441829 9.507226 10.558355 9.031739 10.101042 8.553168 2.307318 0.000000 2.198464 5.321819 4.881120 5.856433 6.434281 2.743158 7.397950 5.020894 4.309903 8.749755 7.765576 2.787132 2.183325 3.449951 1.089928 3.460790 3.943291 2.179338 4.712562 6.344315 7.139932 5.015960 4.773982 6.917553 4.904459 4.746904 8.754687 9.186936 9.523825 8.255653 8.591924 6.992303 3.748313 4.368573 0.000000 4.715983 4.625900 2.462732 4.027161 8.916251 4.655670 9.902931 7.499683 6.694348 11.259849 10.193147 5.167187 3.433049 3.914779 2.163723 2.165257 3.445790 1.093803 2.748432 3.875835 9.645788 7.397796 7.284671 9.331921 7.123370 7.101838 11.254858 11.664706 12.038240 10.637671 11.008643 9.357654 5.487995 5.009962 2.517519 0.000000 7.337418 1.022823 3.669816 1.676596 10.479307 5.632391 11.813725 9.317143 8.069107 12.919398 12.181606 6.932676 4.403527 3.234826 4.669032 2.471298 1.951859 3.881787 2.309461 4.354945 11.927478 9.189913 9.618700 10.470545 7.867888 8.464969 12.846003 12.978670 13.907708 12.258368 13.204198 11.534939 5.707978 3.577385 5.745546 4.584595 0.000000 9.013502 5.167109 2.132078 2.688070 12.964881 8.282429 14.054929 11.572921 10.645969 15.393697 14.214174 9.196240 6.874541 6.422778 6.172185 4.093953 5.112977 4.797846 2.725234 1.102554 13.934993 11.314432 11.542518 13.193334 10.781770 11.119379 15.424162 15.648702 16.232543 14.487228 15.082767 13.343455 8.795519 7.238177 6.869971 4.480403 4.305647 0.000000 9.011750 5.173302 2.131778 2.697738 13.026896 8.281537 14.159505 11.681848 10.630808 15.430509 14.506923 9.191789 6.874198 6.424499 6.170658 4.095732 5.116344 4.796601 2.729619 1.102572 13.970031 11.594184 11.597182 13.306808 10.825242 10.932337 15.334194 15.743421 16.289498 14.845603 15.383061 13.703282 8.794363 7.240399 6.867755 4.477537 4.313607 1.797921 0.000000 8.754699 6.130937 2.055838 3.778270 12.934392 8.441117 13.931677 11.517105 10.662429 15.295395 14.151475 9.152339 7.064640 6.920687 6.077115 4.456160 5.749493 4.705789 3.303775 1.098635 13.669682 11.347367 11.316650 13.298871 10.978051 11.044723 15.282763 15.674816 16.073324 14.557988 14.948781 13.265230 9.107061 7.873862 6.556368 4.039217 5.389232 1.817278 1.817048 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.1926210 0.0845303 0.0805671</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= 219 219 219 219 219 MxSgAt= 40 MxSgA2= 40.</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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= 12880 NPrTT= 65460 LenC2= 9680 LenP2D= 30358.</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= 240 RedAO= T EigKep= 3.94D-04 NBF= 240</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240</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= 219 219 219 219 219 MxSgAt= 40 MxSgA2= 40.</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">-954.248729127717</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-954.224145218288</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.024583909429</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-954.551407669398</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.327262451109</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-954.585783308558</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.034375639160</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-954.692872768056</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.107089459498</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-954.697607020717</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004734252662</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-954.698346834538</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000739813820</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-954.698473773372</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000126938834</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-954.698494712460</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000020939088</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-954.698504125651</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009413191</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-954.698505789805</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001664154</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-954.698504791302</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000998503</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-954.698506320172</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001528871</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-954.698506353782</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000033610</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-954.698506355246</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001464</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-954.698506355303</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000057</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-954.698506355311</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000007</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">-954.698506355</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">9.509300950306e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.146112098242e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.782479370959e+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">IVT=      194310 IEndB=      194310 NGot=   402653184 MDV=   402533355</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402533355 LenY=   402475314</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">Fock matrices will be formed incrementally for  20 cycles.</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">-7.47527370e-01 8.04824952e-02 2.47112360e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="40">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="40">8 8 8 8 7 7 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">0.000312859 -0.059818854 0.044820161</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.038094326 0.017484081 -0.015419932</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012035350 -0.008649028 0.007298132</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.047552865 0.040298475 -0.033384448</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003817627 -0.018626050 -0.003511481</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002419911 -0.004331719 0.002870278</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001116078 0.006538740 -0.003967464</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001019657 0.006636499 -0.003909680</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008804074 -0.000200014 -0.002704311</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000141764 -0.002647189 -0.007549528</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000407918 -0.006765108 0.000234151</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013758611 0.063026062 -0.046505942</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013596511 0.006454335 -0.003933638</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001533538 -0.005457440 0.003997226</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013537295 -0.011350836 0.009369205</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002871345 -0.002587214 0.002106403</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007019433 -0.001674511 0.001667994</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009719622 -0.005969509 0.004102519</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.040372186 -0.026100469 0.022148583</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000639699 -0.005168433 0.004118367</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001200229 0.007330764 0.004860685</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000892920 -0.000713328 -0.000585546</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002425878 0.005865564 0.000346901</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003113387 0.005621294 0.002390712</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000806654 -0.001092117 0.001401809</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000701903 -0.001868262 0.003639748</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002823763 0.000913452 -0.003158055</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001471497 0.004863809 0.007023435</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005730313 -0.004387261 -0.000418080</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001459125 0.007868255 0.003674687</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005591945 -0.004579262 -0.001445451</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005881025 -0.003495241 0.002386054</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001999695 -0.002418394 0.001903683</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001348375 0.003865630 -0.002847962</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003044822 0.003554180 -0.002888777</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000729655 0.001237876 -0.000924918</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.020298844 -0.001911284 0.002573280</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005811928 0.002209955 0.001660360</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005642244 -0.001446080 -0.002989421</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006439775 -0.002511368 0.001550260</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.063026062</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.014377456</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">-954.714804581888</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-954.714820016236</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000015434348</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-954.714819510021</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000506215</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-954.714820094406</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000584385</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-954.714820108206</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000013800</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-954.714820110330</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002124</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-954.714820110647</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000317</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-954.714820110638</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000009</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-954.714820110645</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000007</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">-954.714820111</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">9.501526893890e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.116803921324e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.768130930402e+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">IVT=      194310 IEndB=      194310 NGot=   402653184 MDV=   402533355</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402533355 LenY=   402475314</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">Fock matrices will be formed incrementally for  20 cycles.</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="240">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="240">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="240">-18.819323 -18.781547 -18.774104 -18.750126 -14.057171 -13.979063 -10.041287 -10.018936 -9.984305 -9.973787 -9.958754 -9.928729 -9.928293 -9.923671 -9.921140 -9.916494 -9.915428 -9.905823 -9.881801 -9.881739 -1.021249 -0.971976 -0.964031 -0.935671 -0.877420 -0.823445 -0.785863 -0.725937 -0.708556 -0.685247 -0.676037 -0.658992 -0.616768 -0.610984 -0.576821 -0.563864 -0.536039 -0.528980 -0.525056 -0.505308 -0.484022 -0.457353 -0.440357 -0.438849 -0.433949 -0.432105 -0.415029 -0.405608 -0.403529 -0.398024 -0.390446 -0.387482 -0.380367 -0.376690 -0.368828 -0.358064 -0.353325 -0.346876 -0.343983 -0.337694 -0.332040 -0.321488 -0.314440 -0.306217 -0.303761 -0.301533 -0.296151 -0.290172 -0.274102 -0.267198 -0.243489 -0.215704 -0.215628 -0.204739 -0.169385 -0.092567 -0.041199 -0.036389 0.012774 0.032128 0.036171 0.064478 0.079867 0.088605 0.096025 0.104432 0.109306 0.110147 0.114232 0.116468 0.124261 0.132990 0.145372 0.146114 0.152211 0.155117 0.162012 0.163734 0.167095 0.167777 0.175486 0.177013 0.182440 0.188240 0.193907 0.196882 0.200685 0.206788 0.213148 0.218012 0.218182 0.226850 0.231311 0.239343 0.247503 0.254507 0.258134 0.269959 0.270587 0.276744 0.280966 0.285586 0.289610 0.296511 0.302429 0.309571 0.320216 0.325501 0.331220 0.335339 0.343027 0.346898 0.355584 0.357644 0.366690 0.371414 0.379806 0.385533 0.388541 0.394636 0.404213 0.410048 0.413003 0.423899 0.430737 0.438054 0.441577 0.453521 0.461270 0.468551 0.481231 0.491751 0.506735 0.511510 0.516881 0.535121 0.543387 0.564063 0.600147 0.610812 0.619142 0.637397 0.663097 0.677488 0.689137 0.689901 0.704916 0.724723 0.738834 0.749659 0.759433 0.776687 0.792215 0.806407 0.810842 0.813589 0.839674 0.844293 0.877938 0.909340 0.913517 0.920884 0.934487 0.944527 0.949640 0.960243 0.964336 0.982239 0.989532 1.002757 1.010164 1.037078 1.038417 1.041804 1.046925 1.056241 1.068951 1.077450 1.086955 1.095044 1.107627 1.126703 1.136324 1.162625 1.179266 1.193159 1.206482 1.226358 1.259763 1.285290 1.314940 1.324121 1.366432 1.407157 1.457758 1.529624 1.642790 1.712804 1.731677 1.759647 22.257158 22.426024 22.490420 22.501722 22.509183 22.557284 22.570587 22.575151 22.629483 22.643603 22.653160 22.668320 22.715623 22.771864 31.487067 31.514203 41.496816 41.541477 41.543342 41.550668</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="240">29.115901 29.116038 29.117428 29.117084 22.044457 22.048940 15.956324 15.957963 15.956103 15.957180 15.958425 15.952593 15.961139 15.959087 15.954328 15.955328 15.953099 15.953987 15.956479 15.957105 2.464911 2.538360 2.458825 2.834043 2.107995 1.718144 1.622939 1.597151 1.543963 1.716780 1.600870 1.680544 1.411093 1.599917 1.534520 1.605538 1.708852 1.668149 1.396401 1.631101 1.504728 1.490924 1.520038 1.236645 1.312570 1.799860 1.674712 1.276539 1.413754 1.459618 1.214714 1.272725 1.225258 1.295105 1.669751 1.503140 1.573481 1.383698 1.685378 1.047365 1.383888 1.351085 2.205043 1.484792 1.867286 1.467416 1.329100 1.176710 1.742685 2.139867 2.534105 1.742744 2.311106 1.688306 1.703124 1.959111 1.985026 1.776730 1.998913 1.905924 1.408828 1.169680 1.538910 1.472223 1.262207 1.232024 1.543199 1.656798 1.318067 1.517371 1.353362 1.247802 1.505645 1.466685 1.245179 1.722776 1.193993 1.344761 1.114793 1.703553 1.696500 1.616917 1.367170 1.274458 1.208544 1.452404 1.351105 2.002149 1.417258 1.245530 1.269984 1.700972 1.654273 1.489096 1.596586 1.344855 1.422422 1.599011 1.590638 1.569318 1.431611 1.798818 1.662105 1.517653 1.726045 1.665496 1.378337 1.763679 1.392488 1.621083 1.367215 1.706860 1.940615 1.923441 2.313266 1.870481 2.177058 1.682537 2.436637 2.245117 1.962120 1.954208 2.087153 2.092314 1.573263 2.421356 2.026143 2.153560 2.318491 1.666733 2.297416 2.786645 2.462804 1.817017 2.351339 2.352442 2.424197 1.969316 2.164645 3.025076 2.574705 2.231823 2.198788 2.418566 2.576940 2.442571 2.641476 2.635188 2.353781 2.531385 2.430864 2.406154 2.600276 2.622069 2.706397 2.665966 2.783028 2.872654 2.787703 2.745132 2.771577 2.893812 2.745397 2.875895 2.987015 2.966251 2.910392 2.893820 2.867867 2.967221 2.898418 2.634605 2.508003 2.721081 2.663460 2.770746 2.673581 2.631334 2.657298 2.906897 2.624270 2.745399 2.694750 2.832879 2.870758 2.922308 2.632176 2.956585 2.668883 2.856570 2.818141 2.766457 2.948182 3.517063 3.411748 3.527557 5.080788 5.083294 5.426804 5.090520 57.410763 57.406224 57.406474 57.391093 57.410797 57.405187 57.404990 57.403009 57.397321 57.376017 57.380810 57.395756 57.399266 57.382918 80.072123 80.073082 105.848640 105.842482 105.843335 105.844787</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">9.501526893890D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT10578.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Mon Nov  6 18:48:18 2017</scalar>
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                        id="a35"
                        x3="0.47284533"
                        y3="-1.82562912"
                        z3="0.19556841"/>
                  <atom elementType="H"
                        id="a36"
                        x3="2.93938874"
                        y3="-2.16983374"
                        z3="0.56379503"/>
                  <atom elementType="H"
                        id="a37"
                        x3="4.79735744"
                        y3="1.91198935"
                        z3="-0.38761641"/>
                  <atom elementType="H"
                        id="a38"
                        x3="7.14438198"
                        y3="-1.06812875"
                        z3="1.64928563"/>
                  <atom elementType="H"
                        id="a39"
                        x3="7.3305603"
                        y3="-1.56483621"
                        z3="-0.06860216"/>
                  <atom elementType="H"
                        id="a40"
                        x3="6.8803522"
                        y3="-2.80422168"
                        z3="1.18155758"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a2 a37" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a24" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a33" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a34" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a35" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a18 a36" order="S"/>
                  <bond atomRefs2="a20 a39" order="S"/>
                  <bond atomRefs2="a20 a38" order="S"/>
                  <bond atomRefs2="a20 a40" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">260.1607999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C14H20N2O4/c1-9(2)15-7-6-13(18)16-10-4-5-11(12(17)8-10)14(19)20-3/h4-5,8-9,15-17H,6-7H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,20,15,18,9,8,14,7,13,16,17,12,19,5,6,2,1,4,3/E:(1,2)/CRV:4.3,5.3,8.3,10.3,11.3,12.3,13.3,14.3,18.1,19.1/rA:40O1OOO1NNCCCCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s8;s7;s7;s1s6s9;s6;s13;s13;;s2s14s16;s15s16;s3s4s16;s3;s7;s8;s8;s5;s9;s9;s10;s10;s10;s11;s11;s11;s6;s14;s15;s18;s2;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2063</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000203268</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">6-Nov-2017</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">114</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C14H20N2O4)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-1.68091"
                        y3="-1.52328"
                        z3="-0.1256"/>
                  <atom elementType="O"
                        id="a2"
                        x3="3.8416"
                        y3="2.22026"
                        z3="-0.58166"/>
                  <atom elementType="O"
                        id="a3"
                        x3="5.32538"
                        y3="-1.56673"
                        z3="0.6551"/>
                  <atom elementType="O"
                        id="a4"
                        x3="5.78366"
                        y3="0.64019"
                        z3="0.08219"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-5.55334"
                        y3="0.28789"
                        z3="-0.59062"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-0.66096"
                        y3="0.5399"
                        z3="-0.60671"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-6.78205"
                        y3="-0.41512"
                        z3="-0.13088"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-4.27107"
                        y3="-0.19844"
                        z3="-0.04291"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.0978"
                        y3="0.32582"
                        z3="-0.8985"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-7.98385"
                        y3="0.11068"
                        z3="-0.94167"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-7.04706"
                        y3="-0.30525"
                        z3="1.39706"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.76608"
                        y3="-0.31759"
                        z3="-0.49807"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.71231"
                        y3="0.26782"
                        z3="-0.37629"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.62022"
                        y3="1.33451"
                        z3="-0.5785"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.18541"
                        y3="-1.01534"
                        z3="0.04188"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.49219"
                        y3="-0.14069"
                        z3="0.04872"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.00207"
                        y3="1.14622"
                        z3="-0.37071"/>
                  <atom elementType="C"
                        id="a18"
                        x3="2.55849"
                        y3="-1.19539"
                        z3="0.24476"/>
                  <atom elementType="C"
                        id="a19"
                        x3="4.93206"
                        y3="-0.30239"
                        z3="0.25424"/>
                  <atom elementType="C"
                        id="a20"
                        x3="6.78104"
                        y3="-1.75599"
                        z3="0.86797"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-6.63579"
                        y3="-1.48622"
                        z3="-0.37953"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-4.09507"
                        y3="0.07303"
                        z3="1.0257"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-4.26362"
                        y3="-1.30215"
                        z3="-0.09209"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-5.65531"
                        y3="1.30918"
                        z3="-0.49089"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.04255"
                        y3="1.43209"
                        z3="-0.8451"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.31401"
                        y3="0.06529"
                        z3="-1.9532"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-7.79866"
                        y3="-0.00779"
                        z3="-2.02304"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-8.1563"
                        y3="1.18595"
                        z3="-0.7361"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-8.90821"
                        y3="-0.43292"
                        z3="-0.67582"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-7.2284"
                        y3="0.74888"
                        z3="1.68502"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-7.93734"
                        y3="-0.89449"
                        z3="1.68652"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-6.18926"
                        y3="-0.68111"
                        z3="1.98408"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-0.87159"
                        y3="1.49492"
                        z3="-0.90729"/>
                  <atom elementType="H"
                        id="a34"
                        x3="1.28095"
                        y3="2.32569"
                        z3="-0.89893"/>
                  <atom elementType="H"
                        id="a35"
                        x3="0.47285"
                        y3="-1.82563"
                        z3="0.19557"/>
                  <atom elementType="H"
                        id="a36"
                        x3="2.93939"
                        y3="-2.16983"
                        z3="0.5638"/>
                  <atom elementType="H"
                        id="a37"
                        x3="4.79736"
                        y3="1.91199"
                        z3="-0.38762"/>
                  <atom elementType="H"
                        id="a38"
                        x3="7.14438"
                        y3="-1.06813"
                        z3="1.64929"/>
                  <atom elementType="H"
                        id="a39"
                        x3="7.33056"
                        y3="-1.56484"
                        z3="-0.0686"/>
                  <atom elementType="H"
                        id="a40"
                        x3="6.88035"
                        y3="-2.80422"
                        z3="1.18156"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a2 a37" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a24" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a33" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a34" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a35" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a18 a36" order="S"/>
                  <bond atomRefs2="a20 a39" order="S"/>
                  <bond atomRefs2="a20 a38" order="S"/>
                  <bond atomRefs2="a20 a40" order="S"/>
               </bondArray>
               <formula concise="C 14 H 20 N 2 O 4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">260.1607999999998</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/C14H20N2O4/c1-9(2)15-7-6-13(18)16-10-4-5-11(12(17)8-10)14(19)20-3/h4-5,8-9,15-17H,6-7H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,20,15,18,9,8,14,7,13,16,17,12,19,5,6,2,1,4,3/E:(1,2)/CRV:4.3,5.3,8.3,10.3,11.3,12.3,13.3,14.3,18.1,19.1/rA:40O1OOO1NNCCCCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s8;s7;s7;s1s6s9;s6;s13;s13;;s2s14s16;s15s16;s3s4s16;s3;s7;s8;s8;s5;s9;s9;s10;s10;s10;s11;s11;s11;s6;s14;s15;s18;s2;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18693.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=000203268-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000203268</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="40">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="40">16 16 16 16 14 14 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="40">15.9949146 15.9949146 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 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="40">0 0 0 0 2 2 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="40">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">0.000139 0.000033 0.079081 0.027133</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">-5.174336e-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">1443.8054608347</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">240</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">560</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">240</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">75</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">75</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-1.680914"
                                 y3="-1.523277"
                                 z3="-0.125598">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.841595"
                                 y3="2.220258"
                                 z3="-0.581662">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="5.325385"
                                 y3="-1.566729"
                                 z3="0.6551">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="5.783655"
                                 y3="0.640189"
                                 z3="0.082189">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-5.553341"
                                 y3="0.287889"
                                 z3="-0.59062">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-0.660958"
                                 y3="0.539904"
                                 z3="-0.606714">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-6.782053"
                                 y3="-0.415118"
                                 z3="-0.130883">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-4.271072"
                                 y3="-0.198438"
                                 z3="-0.042911">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.097803"
                                 y3="0.325824"
                                 z3="-0.898498">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-7.983845"
                                 y3="0.110676"
                                 z3="-0.941673">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-7.047064"
                                 y3="-0.305247"
                                 z3="1.397056">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.766084"
                                 y3="-0.317594"
                                 z3="-0.498069">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.712307"
                                 y3="0.267824"
                                 z3="-0.376287">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.620222"
                                 y3="1.334514"
                                 z3="-0.578503">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.185411"
                                 y3="-1.015336"
                                 z3="0.041883">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.492194"
                                 y3="-0.140687"
                                 z3="0.048715">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.002066"
                                 y3="1.146224"
                                 z3="-0.370714">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.558486"
                                 y3="-1.195392"
                                 z3="0.244764">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.932055"
                                 y3="-0.302393"
                                 z3="0.254239">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="6.781044"
                                 y3="-1.755987"
                                 z3="0.867965">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-6.635789"
                                 y3="-1.486219"
                                 z3="-0.379534">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-4.09507"
                                 y3="0.073027"
                                 z3="1.025699">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.263623"
                                 y3="-1.302151"
                                 z3="-0.092089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-5.65531"
                                 y3="1.309181"
                                 z3="-0.490887">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.042545"
                                 y3="1.432094"
                                 z3="-0.845101">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.314013"
                                 y3="0.06529"
                                 z3="-1.953203">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-7.79866"
                                 y3="-0.007789"
                                 z3="-2.023035">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-8.156303"
                                 y3="1.18595"
                                 z3="-0.736095">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-8.908214"
                                 y3="-0.432918"
                                 z3="-0.675819">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-7.228404"
                                 y3="0.748879"
                                 z3="1.685018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-7.937339"
                                 y3="-0.894488"
                                 z3="1.68652">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-6.189257"
                                 y3="-0.681111"
                                 z3="1.984081">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-0.871594"
                                 y3="1.494919"
                                 z3="-0.907288">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="1.280954"
                                 y3="2.325691"
                                 z3="-0.898932">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="0.472845"
                                 y3="-1.825629"
                                 z3="0.195568">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="2.939389"
                                 y3="-2.169834"
                                 z3="0.563795">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="4.797357"
                                 y3="1.911989"
                                 z3="-0.387616">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="7.144382"
                                 y3="-1.068129"
                                 z3="1.649286">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="7.33056"
                                 y3="-1.564836"
                                 z3="-0.068602">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="6.880352"
                                 y3="-2.804222"
                                 z3="1.181558">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a2 a37" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a33" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a35" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a18 a36" order="S"/>
                           <bond atomRefs2="a20 a39" order="S"/>
                           <bond atomRefs2="a20 a38" order="S"/>
                           <bond atomRefs2="a20 a40" order="S"/>
                        </bondArray>
                        <formula concise="C 14 H 20 N 2 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">260.1607999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H20N2O4/c1-9(2)15-7-6-13(18)16-10-4-5-11(12(17)8-10)14(19)20-3/h4-5,8-9,15-17H,6-7H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,20,15,18,9,8,14,7,13,16,17,12,19,5,6,2,1,4,3/E:(1,2)/CRV:4.3,5.3,8.3,10.3,11.3,12.3,13.3,14.3,18.1,19.1/rA:40O1OOO1NNCCCCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s8;s7;s7;s1s6s9;s6;s13;s13;;s2s14s16;s15s16;s3s4s16;s3;s7;s8;s8;s5;s9;s9;s10;s10;s10;s11;s11;s11;s6;s14;s15;s18;s2;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="820">0.000000 6.687313 0.000000 7.049795 4.251174 0.000000 7.774545 2.590157 2.325667 0.000000 4.300263 9.591608 11.105769 11.362406 0.000000 2.351276 4.805955 6.470423 6.482105 4.898896 0.000000 5.220121 10.954922 12.187454 12.611744 1.488392 6.213396 0.000000 2.910490 8.482671 9.718612 10.090415 1.476724 3.727727 2.521848 0.000000 2.454409 7.200313 8.771860 8.940966 2.475055 2.463571 3.835613 1.543839 0.000000 6.562219 12.017528 13.509218 13.815670 2.462111 7.343099 1.542123 3.832494 4.890967 0.000000 5.709434 11.351493 12.458705 12.932520 2.556144 6.746238 1.554638 3.129065 4.611343 2.553469 0.000000 1.264777 6.155789 7.292398 7.632340 3.836469 1.403000 5.030336 2.548790 1.532255 6.248260 5.610740 0.000000 2.999732 3.694133 5.070486 5.105627 6.269345 1.418796 7.529413 5.016234 3.846168 8.715929 7.980037 2.549503 0.000000 4.389714 2.391454 4.864897 4.272327 7.249523 2.415778 8.594173 6.110986 4.835247 9.688538 9.039552 3.768687 1.415284 0.000000 2.915797 4.232398 4.221310 4.887355 6.892694 2.499706 7.991908 5.517945 4.585733 9.290347 8.373432 3.080538 1.430102 2.468954 0.000000 5.357517 2.468505 2.400393 2.421091 9.078223 4.259280 10.279480 7.764021 6.674047 11.521438 10.626432 5.289589 2.841704 2.464528 2.467044 0.000000 5.395982 1.379441 3.716210 2.863290 8.601168 3.720358 9.910817 7.403655 6.177379 11.049371 10.306153 4.989412 2.452471 1.410008 2.853562 1.439544 0.000000 4.268160 3.741125 2.821701 3.714499 8.288530 3.755141 9.380597 6.907933 5.967810 10.688975 9.715283 4.474845 2.436202 2.821087 1.399613 1.422198 2.461451 0.000000 6.735443 2.872560 1.383453 1.281907 10.535927 5.721232 11.720979 9.208510 8.136466 12.977723 12.033509 6.740272 4.304531 3.786973 3.819781 1.463417 2.492773 2.536014 0.000000 8.523265 5.152893 1.483264 2.711805 12.587373 7.926486 13.665768 11.198434 10.249192 14.992037 13.914063 8.774305 6.517173 6.186885 5.704567 3.754584 4.923193 4.304956 2.430711 0.000000 4.961516 11.115503 12.006108 12.608624 2.088950 6.313113 1.109269 2.713592 4.008761 2.164100 2.172582 5.009367 7.554548 8.726846 7.846687 10.225942 9.990900 9.220034 11.645520 13.477405 0.000000 3.114775 8.377641 9.569280 9.939874 2.187512 3.830910 2.965779 1.116511 2.181967 4.358273 2.999211 2.810450 5.011425 6.068721 5.480502 7.652891 7.312391 6.818252 9.067804 11.029960 3.295631 0.000000 2.592374 8.851079 9.621713 10.234786 2.107162 4.078872 2.670360 1.104833 2.158642 4.069143 3.310425 2.715119 5.225464 6.465929 5.458222 7.843566 7.672184 6.831255 9.256347 11.095600 2.396597 1.780161 0.000000 4.894086 9.540938 11.408760 11.472833 1.031204 5.054578 2.091019 2.095164 2.770195 2.657385 2.847400 4.215748 6.453224 7.276104 7.244494 9.277398 8.659743 8.618614 10.735208 12.880397 2.964456 2.502490 2.985781 0.000000 3.332558 6.934118 9.014754 8.910039 2.770932 2.554366 4.231574 2.193495 1.108936 5.115850 4.907320 2.193443 3.959069 4.671402 4.965105 6.780513 6.069933 6.281961 8.234758 10.469067 4.652387 2.540623 3.087743 2.639530 0.000000 2.920736 7.597877 9.170928 9.340283 2.630736 3.012805 3.947017 2.152842 1.107713 4.778345 5.029632 2.158726 4.328849 5.277064 5.039141 7.097503 6.600420 6.395829 8.544333 10.638901 3.989713 3.079605 2.497078 3.027756 1.780376 0.000000 6.582081 11.938898 13.484927 13.759765 2.679682 7.297446 2.186240 4.049829 4.844991 1.103481 3.514314 6.230046 8.673194 9.623086 9.273218 11.480122 10.987156 10.668823 12.936146 14.966023 2.497823 4.797696 4.230888 2.945477 5.106997 4.485786 0.000000 7.045799 12.043388 13.829988 13.974615 2.757370 7.524248 2.195054 4.182350 5.133674 1.108250 2.829207 6.569033 8.923265 9.778924 9.629046 11.750037 11.164420 11.019963 13.209884 15.308571 3.095091 4.564661 4.664584 2.516005 5.120839 5.117128 1.791406 0.000000 7.329767 13.023281 14.340579 14.750497 3.432491 8.304721 2.194956 4.686005 5.863971 1.104822 2.788726 7.145272 9.650657 10.676200 10.135856 12.424994 12.018384 11.528836 13.872098 15.820449 2.522131 5.130058 4.761148 3.694657 6.157353 5.759775 1.796340 1.785983 0.000000 6.262241 11.395072 12.807045 13.110856 2.863019 6.958955 2.202638 3.553725 4.890337 2.806688 1.107695 5.978309 8.217985 9.152305 8.752407 10.881178 10.442530 10.081554 12.289388 14.255054 3.099876 3.272500 4.019298 2.742832 4.938593 5.387616 3.827192 2.629414 3.129210 0.000000 6.543852 12.393126 13.319744 13.899453 3.502403 7.762868 2.206226 4.113020 5.620728 2.814235 1.106157 6.571881 8.967860 10.072028 9.270599 11.570862 11.316682 10.598658 12.962380 14.766280 2.512520 4.016939 4.101930 3.847716 5.981730 5.961871 3.816578 3.200817 2.595437 1.789761 0.000000 5.048281 10.752626 11.624865 12.194821 2.823550 6.226169 2.212517 2.832155 4.345143 3.522429 1.105308 5.085044 7.355501 8.462715 7.633451 9.887780 9.662538 8.933796 11.261410 13.062533 2.536585 2.423394 2.899007 3.220532 4.729873 4.932175 4.370414 3.841164 3.811744 1.792801 1.786019 0.000000 3.221109 4.779780 7.086416 6.782475 4.845199 1.023116 6.259758 3.895004 2.514531 7.245787 6.832791 2.062226 2.072792 2.518527 3.381357 4.757289 3.926161 4.508930 6.185614 8.501928 6.510887 4.018583 4.471466 4.805396 2.172750 3.017149 7.175463 7.293268 8.267853 6.905480 7.896952 6.432158 0.000000 4.917851 2.582375 5.824377 4.906917 7.138297 2.654326 8.550673 6.158652 4.813832 9.525997 9.030464 4.053651 2.198030 1.095541 3.472279 3.445379 2.152297 3.916396 4.644046 7.073402 8.802003 6.138431 6.674921 7.022218 4.415207 5.228252 9.441829 9.507226 10.558354 9.031739 10.101042 8.553168 2.307318 0.000000 2.198464 5.321820 4.881121 5.856434 6.434281 2.743157 7.397949 5.020893 4.309902 8.749754 7.765576 2.787132 2.183324 3.449951 1.089928 3.460789 3.943291 2.179339 4.712562 6.344316 7.139931 5.015960 4.773982 6.917553 4.904459 4.746903 8.754687 9.186936 9.523824 8.255652 8.591924 6.992303 3.748313 4.368573 0.000000 4.715983 4.625900 2.462732 4.027161 8.916251 4.655671 9.902931 7.499683 6.694348 11.259849 10.193147 5.167187 3.433049 3.914780 2.163723 2.165257 3.445791 1.093803 2.748432 3.875836 9.645788 7.397797 7.284672 9.331921 7.123371 7.101837 11.254858 11.664707 12.038240 10.637671 11.008643 9.357654 5.487995 5.009962 2.517520 0.000000 7.337418 1.022822 3.669816 1.676596 10.479306 5.632391 11.813724 9.317142 8.069106 12.919398 12.181605 6.932676 4.403526 3.234826 4.669031 2.471298 1.951858 3.881786 2.309461 4.354945 11.927477 9.189913 9.618700 10.470544 7.867888 8.464968 12.846003 12.978670 13.907707 12.258367 13.204198 11.534938 5.707978 3.577385 5.745546 4.584595 0.000000 9.013502 5.167109 2.132078 2.688070 12.964881 8.282430 14.054929 11.572920 10.645969 15.393697 14.214174 9.196241 6.874540 6.422778 6.172185 4.093953 5.112978 4.797845 2.725234 1.102554 13.934993 11.314432 11.542518 13.193334 10.781770 11.119379 15.424162 15.648702 16.232543 14.487228 15.082767 13.343455 8.795519 7.238178 6.869971 4.480403 4.305647 0.000000 9.011750 5.173301 2.131777 2.697738 13.026895 8.281537 14.159505 11.681848 10.630808 15.430509 14.506922 9.191789 6.874197 6.424499 6.170657 4.095732 5.116344 4.796601 2.729618 1.102572 13.970031 11.594184 11.597182 13.306807 10.825241 10.932336 15.334194 15.743421 16.289498 14.845602 15.383061 13.703282 8.794363 7.240399 6.867755 4.477536 4.313606 1.797921 0.000000 8.754699 6.130937 2.055838 3.778270 12.934392 8.441117 13.931677 11.517104 10.662429 15.295394 14.151475 9.152340 7.064639 6.920688 6.077115 4.456161 5.749493 4.705788 3.303775 1.098635 13.669682 11.347367 11.316650 13.298871 10.978051 11.044723 15.282763 15.674816 16.073324 14.557987 14.948780 13.265230 9.107061 7.873862 6.556368 4.039216 5.389232 1.817278 1.817048 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C14H20N2O4</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-1.523354"
                                 y3="-1.343885"
                                 z3="-0.54126">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.926284"
                                 y3="2.431569"
                                 z3="0.33484">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="5.505091"
                                 y3="-1.499965"
                                 z3="-0.015716">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="5.912066"
                                 y3="0.769134"
                                 z3="0.291343">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-5.434873"
                                 y3="0.405153"
                                 z3="-0.176369">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-0.549919"
                                 y3="0.77202"
                                 z3="-0.218971">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-6.637222"
                                 y3="-0.45229"
                                 z3="0.00926">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-4.128083"
                                 y3="-0.220265"
                                 z3="0.109753">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.991847"
                                 y3="0.622476"
                                 z3="-0.508466">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-7.872983"
                                 y3="0.312535"
                                 z3="-0.506571">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-6.852378"
                                 y3="-0.943603"
                                 z3="1.468445">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.638319"
                                 y3="-0.090208"
                                 z3="-0.419864">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.834078"
                                 y3="0.468425"
                                 z3="-0.145732">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.719248"
                                 y3="1.554495"
                                 z3="0.054151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.339367"
                                 y3="-0.864149"
                                 z3="-0.264576">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.632251"
                                 y3="0.001087"
                                 z3="0.018899">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.109853"
                                 y3="1.33716"
                                 z3="0.138455">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.720925"
                                 y3="-1.07223"
                                 z3="-0.181417">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="5.080375"
                                 y3="-0.189319"
                                 z3="0.109845">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="6.969646"
                                 y3="-1.718208"
                                 z3="0.071022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-6.483979"
                                 y3="-1.341983"
                                 z3="-0.635288">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.920256"
                                 y3="-0.374744"
                                 z3="1.19582">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.1064"
                                 y3="-1.220176"
                                 z3="-0.359677">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-5.54813"
                                 y3="1.307115"
                                 z3="0.310476">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.950759"
                                 y3="1.624771"
                                 z3="-0.035756">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.239546"
                                 y3="0.780664"
                                 z3="-1.576478">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-7.722494"
                                 y3="0.622607"
                                 z3="-1.554846">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-8.053908"
                                 y3="1.221909"
                                 z3="0.10049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-8.779992"
                                 y3="-0.315437"
                                 z3="-0.446419">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-7.039111"
                                 y3="-0.085571"
                                 z3="2.143649">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-7.723866"
                                 y3="-1.621876"
                                 z3="1.531991">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-5.970039"
                                 y3="-1.493221"
                                 z3="1.844079">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-0.784246"
                                 y3="1.763428"
                                 z3="-0.124285">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="1.355188"
                                 y3="2.583535"
                                 z3="0.147673">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="0.644096"
                                 y3="-1.689791"
                                 z3="-0.415762">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="3.126305"
                                 y3="-2.084194"
                                 z3="-0.270863">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="4.892356"
                                 y3="2.097586"
                                 z3="0.37123">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="7.349052"
                                 y3="-1.37322"
                                 z3="1.047065">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="7.484623"
                                 y3="-1.168275"
                                 z3="-0.733985">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="7.094498"
                                 y3="-2.803584"
                                 z3="-0.044613">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a2 a37" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a33" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a35" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a18 a36" order="S"/>
                           <bond atomRefs2="a20 a39" order="S"/>
                           <bond atomRefs2="a20 a38" order="S"/>
                           <bond atomRefs2="a20 a40" order="S"/>
                        </bondArray>
                        <formula concise="C 14 H 20 N 2 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">260.1607999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H20N2O4/c1-9(2)15-7-6-13(18)16-10-4-5-11(12(17)8-10)14(19)20-3/h4-5,8-9,15-17H,6-7H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,20,15,18,9,8,14,7,13,16,17,12,19,5,6,2,1,4,3/E:(1,2)/CRV:4.3,5.3,8.3,10.3,11.3,12.3,13.3,14.3,18.1,19.1/rA:40O1OOO1NNCCCCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s8;s7;s7;s1s6s9;s6;s13;s13;;s2s14s16;s15s16;s3s4s16;s3;s7;s8;s8;s5;s9;s9;s10;s10;s10;s11;s11;s11;s6;s14;s15;s18;s2;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.1926210 0.0845303 0.0805671</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= 12880 NPrTT= 65460 LenC2= 9680 LenP2D= 30358.</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= 240 RedAO= T EigKep= 3.94D-04 NBF= 240</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240</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= 219 219 219 219 219 MxSgAt= 40 MxSgA2= 40.</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">-954.263675519775</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-954.143367927553</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.120307592223</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-954.534687808353</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.391319880800</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-954.589760500827</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.055072692474</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-954.704761623132</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.115001122305</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-954.712998445617</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.008236822485</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-954.714356816466</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001358370849</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-954.714606691154</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000249874688</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-954.714646474790</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000039783636</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-954.714649014757</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002539967</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-954.714782319609</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000133304852</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-954.714784104883</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001785274</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-954.714783634187</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000470695</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-954.714784232397</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000598210</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-954.714784248779</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000016382</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-954.714784250104</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001325</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-954.714784250188</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000085</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-954.714784250216</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000028</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">-954.714784250</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.501529316259e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.116804345290e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.768131168579e+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">IVT=      194710 IEndB=      194710 NGot=   402653184 MDV=   402532955</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402532955 LenY=   402474914</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">Fock matrices will be formed incrementally for  20 cycles.</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=    40.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     41 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=1111111111111111111111111111111111111111</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= 402652540 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="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">IRaf= 630000000 NMat= 123 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 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= 500 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 123 NMatS0= 123 NMatT0= 0 NMatD0= 123 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Integrals replicated using symmetry in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">120 vectors produced by pass 0 Test12= 1.24D-14 1.00D-09 XBig12= 6.52D+02 1.50D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 120 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">120 vectors produced by pass 1 Test12= 1.24D-14 1.00D-09 XBig12= 2.05D+02 2.12D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">120 vectors produced by pass 2 Test12= 1.24D-14 1.00D-09 XBig12= 7.73D-01 7.41D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">120 vectors produced by pass 3 Test12= 1.24D-14 1.00D-09 XBig12= 4.37D-04 2.67D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">75 vectors produced by pass 4 Test12= 1.24D-14 1.00D-09 XBig12= 6.31D-08 3.18D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">11 vectors produced by pass 5 Test12= 1.24D-14 1.00D-09 XBig12= 7.83D-12 2.07D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 1.24D-14 1.00D-09 XBig12= 1.82D-15 3.96D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.42D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 568 with 123 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 203.37 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">326.119 -3.860 176.487 10.520 5.120 107.499</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">497.572 22.115 385.676 28.348 27.290 168.552</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">PT3026.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Mon Nov  6 19:01:05 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="75">-18.81932 -18.78155 -18.77410 -18.75013 -14.05717 -13.97906 -10.04128 -10.01894 -9.98430 -9.97377 -9.95876 -9.92872 -9.92829 -9.92367 -9.92113 -9.91649 -9.91542 -9.90581 -9.88180 -9.88173 -1.02125 -0.97198 -0.96403 -0.93567 -0.87742 -0.82344 -0.78585 -0.72594 -0.70855 -0.68525 -0.67604 -0.65899 -0.61677 -0.61098 -0.57682 -0.56386 -0.53604 -0.52898 -0.52505 -0.50530 -0.48402 -0.45735 -0.44035 -0.43885 -0.43395 -0.43210 -0.41503 -0.40561 -0.40353 -0.39802 -0.39044 -0.38748 -0.38036 -0.37669 -0.36883 -0.35806 -0.35332 -0.34687 -0.34398 -0.33769 -0.33204 -0.32149 -0.31444 -0.30622 -0.30376 -0.30153 -0.29615 -0.29017 -0.27410 -0.26720 -0.24349 -0.21571 -0.21563 -0.20474 -0.16938</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="165">-0.09256 -0.04120 -0.03639 0.01278 0.03213 0.03617 0.06448 0.07988 0.08861 0.09603 0.10443 0.10931 0.11015 0.11423 0.11648 0.12426 0.13299 0.14536 0.14611 0.15221 0.15511 0.16201 0.16373 0.16709 0.16778 0.17549 0.17702 0.18244 0.18824 0.19390 0.19688 0.20068 0.20680 0.21315 0.21802 0.21818 0.22684 0.23131 0.23934 0.24750 0.25454 0.25818 0.26997 0.27060 0.27675 0.28096 0.28557 0.28962 0.29654 0.30244 0.30961 0.32019 0.32552 0.33122 0.33536 0.34303 0.34691 0.35559 0.35765 0.36670 0.37142 0.37979 0.38552 0.38854 0.39465 0.40424 0.41011 0.41302 0.42390 0.43076 0.43806 0.44160 0.45358 0.46127 0.46857 0.48123 0.49175 0.50674 0.51153 0.51688 0.53510 0.54338 0.56405 0.60012 0.61080 0.61913 0.63739 0.66308 0.67750 0.68913 0.68989 0.70489 0.72472 0.73883 0.74967 0.75941 0.77669 0.79222 0.80642 0.81085 0.81359 0.83966 0.84431 0.87794 0.90936 0.91352 0.92087 0.93451 0.94454 0.94964 0.96025 0.96435 0.98224 0.98952 1.00278 1.01015 1.03706 1.03841 1.04180 1.04692 1.05624 1.06894 1.07745 1.08694 1.09508 1.10762 1.12668 1.13631 1.16263 1.17926 1.19317 1.20647 1.22638 1.25976 1.28528 1.31496 1.32415 1.36642 1.40719 1.45778 1.52963 1.64279 1.71280 1.73168 1.75965 22.25717 22.42602 22.49043 22.50171 22.50919 22.55729 22.57059 22.57516 22.62949 22.64361 22.65317 22.66833 22.71563 22.77187 31.48707 31.51421 41.49682 41.54148 41.54334 41.55067</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="40">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="40">O O O O N N 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="40">-0.245639 -0.413938 -0.273310 -0.340387 -0.288582 -0.464806 -0.059578 -0.361750 -0.553248 -0.700316 -0.685173 0.214153 0.551052 -0.608153 -0.368815 0.090429 0.196901 -0.321521 0.231914 -0.496581 0.211434 0.193527 0.249761 0.233792 0.203426 0.264634 0.238050 0.195544 0.208421 0.198590 0.214572 0.229507 0.312544 0.250479 0.311250 0.267116 0.387771 0.245410 0.245307 0.236215</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="20">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="20">O O O O N N C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="20">-0.245639 -0.026167 -0.273310 -0.340387 -0.054790 -0.152262 0.151856 0.081538 -0.085189 -0.058300 -0.042504 0.214153 0.551052 -0.357674 -0.057565 0.090429 0.196901 -0.054405 0.231914 0.230350</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-4.80983647e-01 1.04826480e-01 3.52198828e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.26118807e+02 -3.85950415e+00 1.76487082e+02 1.05200286e+01 5.11965656e+00 1.07499486e+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">-19.4488 -4.9099 -0.0016 -0.0012 0.0002 2.4433 12.5139 14.4263 29.8815</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="114">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="114">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="114">-9.2358 13.4183 29.8421 56.0366 65.1784 76.9742 86.3804 94.2824 106.9119 129.9991 150.6322 165.4383 172.2097 174.1315 209.3724 232.9401 246.4784 260.0882 292.1292 305.2217 316.9279 341.7047 361.7224 388.2858 429.4118 449.5435 456.3698 476.9883 516.6500 564.3787 575.5637 614.1402 634.0029 651.3355 672.3553 685.5305 714.4459 750.3063 763.8906 776.8221 796.9339 835.5372 855.4049 860.6431 875.5955 894.9641 911.1714 921.2724 930.2615 938.6310 974.8911 997.7314 1031.1090 1055.2375 1071.6380 1103.5522 1114.4397 1125.7617 1133.0763 1142.8483 1152.5815 1169.0695 1177.3117 1203.1955 1213.7680 1233.1656 1266.1470 1285.1425 1305.1520 1311.9958 1322.0322 1336.7159 1349.7335 1368.1753 1381.5305 1386.9876 1387.8884 1421.9107 1440.2279 1444.0949 1445.4305 1452.2458 1463.2589 1463.3994 1464.1804 1480.1632 1484.4046 1488.5879 1492.1582 1495.1962 1567.2665 1584.8310 1627.1479 1655.6403 2888.9388 2966.2600 2972.2124 2975.5368 2980.9692 2992.0718 3008.8776 3031.7070 3054.1078 3060.1914 3070.5823 3072.0099 3095.4909 3112.6116 3147.1532 3153.5613 3168.0049 3207.2450 3411.3626 3524.2187</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="114">2.6825 5.1678 4.5376 4.5734 4.4790 3.0127 1.3380 2.5687 3.8748 4.4932 3.0535 3.4080 3.8027 4.4581 1.0516 3.0161 3.1487 1.4712 6.4260 4.0866 5.3099 6.0710 3.2130 2.7491 5.9866 2.3050 2.8520 3.4256 4.7121 6.5861 3.4848 3.1241 2.7067 2.5176 1.8468 2.6077 4.3543 3.4878 5.8970 3.2820 1.5241 2.2718 1.4071 1.1864 1.5915 5.6319 1.2444 2.4602 2.3876 1.9147 3.6804 1.3067 1.6639 4.2312 4.7620 2.0751 1.2583 1.9361 2.1136 1.5253 1.5447 1.9140 2.1912 1.6885 1.6816 1.8185 1.3172 2.2566 1.6025 1.6257 1.5409 1.3981 2.3294 1.2560 1.4416 1.4144 2.8219 1.8946 2.0300 1.1324 1.1455 1.0496 1.0544 1.0595 1.0494 1.0752 1.0532 1.0863 2.1587 2.9861 4.9396 4.2982 4.5179 5.1864 1.0710 1.0359 1.0442 1.0605 1.0775 1.0688 1.0295 1.0938 1.0940 1.0984 1.0971 1.0996 1.1001 1.1048 1.0919 1.1052 1.0907 1.0954 1.0736 1.0763</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="114">0.0001 0.0005 0.0024 0.0085 0.0112 0.0105 0.0059 0.0135 0.0261 0.0447 0.0408 0.0550 0.0664 0.0796 0.0272 0.0964 0.1127 0.0586 0.3231 0.2243 0.3142 0.4176 0.2477 0.2442 0.6504 0.2745 0.3500 0.4592 0.7411 1.2360 0.6802 0.6942 0.6410 0.6293 0.4919 0.7220 1.3095 1.1569 2.0274 1.1669 0.5703 0.9345 0.6066 0.5178 0.7189 2.6578 0.6087 1.2303 1.2174 0.9939 2.0609 0.7664 1.0423 2.7760 3.2221 1.4889 0.9208 1.4457 1.5988 1.1737 1.2091 1.5413 1.7894 1.4402 1.4596 1.6293 1.2441 2.1959 1.6083 1.6488 1.5868 1.4719 2.5003 1.3853 1.6211 1.6031 3.2026 2.2569 2.4809 1.3913 1.4100 1.3043 1.3302 1.3368 1.3255 1.3879 1.3673 1.4182 2.8319 3.9332 7.1487 6.3607 7.0476 8.3762 5.2666 5.3699 5.4349 5.5323 5.6413 5.6375 5.4912 5.9235 6.0122 6.0604 6.0944 6.1138 6.2109 6.3064 6.3722 6.4756 6.4496 6.6391 7.3615 7.8758</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="114">0.4995 0.1768 0.5205 0.0651 8.0161 0.2185 0.3352 2.2039 4.0133 3.4386 1.6327 3.2381 2.8660 3.2630 0.8506 7.0974 3.1808 3.8614 0.9654 2.1508 2.1761 30.4619 3.1830 1.0163 11.7790 5.3483 10.2711 7.1529 6.5451 2.8939 9.6389 3.8842 48.0867 48.2580 63.5701 1.5516 21.9830 0.2909 5.5793 1.0701 9.9271 7.2093 60.9048 158.7519 21.4045 18.4537 5.0117 1.4990 2.2140 1.8159 6.9050 1.2093 53.0954 16.1376 163.9004 45.3698 0.0531 29.6917 18.0380 20.7112 168.7853 104.9582 35.8551 172.3597 9.0743 85.8493 24.0610 357.4586 32.4634 2.7371 11.7466 10.1343 777.7839 47.7306 23.0569 25.3313 4.0377 280.0174 2.5606 18.5315 7.0162 14.6969 5.4166 14.2730 2.0055 8.7402 18.4827 4.7350 320.7661 100.3416 47.2883 216.7756 137.7676 373.8705 75.0554 26.5659 24.5614 23.2633 28.6653 337.8805 32.1050 5.4218 21.9113 6.8514 88.2122 50.9467 36.3558 24.0576 6.4324 13.9009 1.5943 7.1463 2.4296 13.5624</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="40">8 8 8 8 7 7 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>
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               <property>
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