<?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-KIMIK2035</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000253194</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">15-Feb-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="3.36511"
                        y3="-0.65857"
                        z3="-0.09706"/>
                  <atom elementType="O"
                        id="a2"
                        x3="0.21163"
                        y3="0.92054"
                        z3="1.65678"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-4.28121"
                        y3="-1.24761"
                        z3="0.77618"/>
                  <atom elementType="O"
                        id="a4"
                        x3="1.54305"
                        y3="-1.59479"
                        z3="-1.06696"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-3.78541"
                        y3="0.10367"
                        z3="-0.97354"/>
                  <atom elementType="O"
                        id="a6"
                        x3="2.58998"
                        y3="2.82381"
                        z3="-1.80658"/>
                  <atom elementType="N"
                        id="a7"
                        x3="2.34642"
                        y3="1.74334"
                        z3="0.18058"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.44974"
                        y3="0.74361"
                        z3="-0.39589"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.99689"
                        y3="-0.00093"
                        z3="-0.21248"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.18936"
                        y3="0.58764"
                        z3="0.4991"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.11406"
                        y3="-0.37742"
                        z3="0.75629"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.09012"
                        y3="-0.63586"
                        z3="-0.5713"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.44144"
                        y3="-0.43792"
                        z3="0.05038"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.8993"
                        y3="2.74972"
                        z3="-0.6307"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.11404"
                        y3="-1.91964"
                        z3="-0.20647"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.83509"
                        y3="3.68085"
                        z3="0.07789"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-5.65812"
                        y3="-1.41372"
                        z3="0.30639"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.65762"
                        y3="-2.88129"
                        z3="0.86741"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-6.47312"
                        y3="-0.18671"
                        z3="0.65541"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.14339"
                        y3="1.09033"
                        z3="-1.43802"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.37781"
                        y3="0.72538"
                        z3="-0.97403"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.68409"
                        y3="-0.89102"
                        z3="-0.81491"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-1.89736"
                        y3="-1.34375"
                        z3="1.26336"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-2.18087"
                        y3="0.3652"
                        z3="1.58949"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.59631"
                        y3="1.61301"
                        z3="1.15806"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.97829"
                        y3="-2.31818"
                        z3="-1.22767"/>
                  <atom elementType="H"
                        id="a27"
                        x3="5.14535"
                        y3="-1.54918"
                        z3="-0.05906"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-5.63491"
                        y3="-1.61565"
                        z3="-0.77933"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-5.95965"
                        y3="-2.31528"
                        z3="0.87054"/>
                  <atom elementType="H"
                        id="a30"
                        x3="3.35866"
                        y3="4.19387"
                        z3="0.92515"/>
                  <atom elementType="H"
                        id="a31"
                        x3="4.18338"
                        y3="4.46345"
                        z3="-0.61801"/>
                  <atom elementType="H"
                        id="a32"
                        x3="4.72931"
                        y3="3.16592"
                        z3="0.45579"/>
                  <atom elementType="H"
                        id="a33"
                        x3="3.65466"
                        y3="-2.41226"
                        z3="1.86008"/>
                  <atom elementType="H"
                        id="a34"
                        x3="2.63537"
                        y3="-3.24168"
                        z3="0.67456"/>
                  <atom elementType="H"
                        id="a35"
                        x3="4.30913"
                        y3="-3.76273"
                        z3="0.9187"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-7.53947"
                        y3="-0.3425"
                        z3="0.45306"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-6.1510"
                        y3="0.6858"
                        z3="0.06668"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-6.36917"
                        y3="0.08023"
                        z3="1.71493"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a15 a26" order="S"/>
                  <bond atomRefs2="a16 a31" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
                  <bond atomRefs2="a16 a32" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a29" order="S"/>
                  <bond atomRefs2="a17 a28" order="S"/>
                  <bond atomRefs2="a18 a34" order="S"/>
                  <bond atomRefs2="a18 a33" order="S"/>
                  <bond atomRefs2="a18 a35" order="S"/>
                  <bond atomRefs2="a19 a37" order="S"/>
                  <bond atomRefs2="a19 a38" order="S"/>
                  <bond atomRefs2="a19 a36" order="S"/>
               </bondArray>
               <formula concise="C12H19NO6"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">254.13149999999985</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/C12H19NO6/c1-4-18-10(16)7-6-9(15)11(13-8(3)14)12(17)19-5-2/h11,13H,4-7H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,18,16,17,15,9,11,14,10,13,8,12,7,6,2,5,4,3,1/CRV:8.3,9.3,10.3,12.3,14.1,15.1,16.1,17.1/rA:38OO1OO1O1O1NCCC3CC3C3C3CCCCCHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;;s2s8s9;s9;s1s4s8;s3s5s11;s6s7;s1;s14;s3;s15;s17;s8;s9;s9;s11;s11;s7;s15;s15;s17;s17;s16;s16;s16;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20114.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=000253194.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000253194</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="38">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="38">16 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="38">15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="38">0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="38">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="37">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="37">1 1 2 3 3 4 5 6 7 7 7 8 8 8 9 9 9 9 11 11 11 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="37">12 15 10 13 17 12 13 14 8 14 25 10 12 20 10 11 21 22 13 23 24 16 18 26 27 30 31 32 19 28 29 33 34 35 36 37 38</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="37">1.3605 1.4708 1.2048 1.3739 1.4643 1.2102 1.2083 1.2181 1.4614 1.4059 1.0173 1.5537 1.5309 1.1402 1.5033 1.5259 1.1192 1.1194 1.5046 1.1126 1.1181 1.4983 1.5121 1.1046 1.1057 1.0991 1.1036 1.0989 1.5138 1.1046 1.1054 1.0979 1.1009 1.0973 1.0965 1.1007 1.0976</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="37">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="65">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="65">12 13 8 8 14 7 7 7 10 10 12 10 10 10 11 11 21 2 2 8 9 9 9 13 13 23 1 1 4 3 3 5 6 6 7 1 1 1 18 18 26 14 14 14 30 30 31 3 3 3 19 19 28 15 15 15 33 33 34 17 17 17 36 36 37</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="65">1 3 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="65">15 17 14 25 25 10 12 20 12 20 20 11 21 22 21 22 22 8 9 9 13 23 24 23 24 24 4 8 8 5 11 11 7 16 16 18 26 27 26 27 27 30 31 32 31 32 32 19 28 29 28 29 29 33 34 35 34 35 35 36 37 38 37 38 38</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="65">117.7478 118.1723 120.22 116.2376 123.337 109.8273 113.8871 108.5034 108.353 109.8197 106.3592 111.9506 109.6684 110.2163 110.0558 110.4922 104.178 120.7159 125.2818 114.0021 110.9742 111.165 110.67 110.5315 108.8807 104.4114 123.5853 111.5368 124.8779 122.5342 108.3653 129.1001 120.0466 125.2633 114.6805 109.8019 108.3943 100.2393 112.9563 113.5752 111.0246 112.5763 109.8513 112.3133 106.97 107.8399 106.9971 109.8972 108.4411 100.6773 112.7127 113.3622 110.9932 111.7927 111.3502 111.3986 107.2008 107.608 107.2506 111.4609 111.1994 111.6363 107.3681 107.7467 107.206</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="65">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="77">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="77">15 15 12 12 12 17 17 13 13 13 14 14 14 25 25 25 8 8 25 25 7 7 12 12 20 20 7 7 10 10 20 20 11 11 21 21 22 22 10 10 10 21 21 21 22 22 22 9 9 23 23 24 24 6 6 6 7 7 7 1 1 1 26 26 26 27 27 27 3 3 3 28 28 28 29 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="77">1 1 1 1 1 3 3 3 3 3 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="77">12 12 15 15 15 13 13 17 17 17 8 8 8 8 8 8 14 14 14 14 10 10 10 10 10 10 12 12 12 12 12 12 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="77">4 8 18 26 27 5 11 19 28 29 10 12 20 10 12 20 6 16 6 16 2 9 2 9 2 9 1 4 1 4 1 4 2 8 2 8 2 8 13 23 24 13 23 24 13 23 24 3 5 3 5 3 5 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="77">0.462 -179.5737 -77.3447 46.4762 162.8531 -2.2669 177.5578 -76.9276 46.6825 163.245 -132.8247 105.4566 -12.7757 52.2109 -69.5078 172.2599 2.96 -178.1036 177.5526 -3.5111 -21.4677 158.7084 103.5015 -76.3224 -140.7131 39.463 2.4762 -177.5601 -120.0551 59.9087 121.931 -58.1052 -10.5846 169.2298 111.8746 -68.3109 -133.9952 45.8192 157.503 -79.0476 36.5035 35.2647 158.7141 -85.7348 -79.2421 44.2073 159.7584 156.9677 -23.2227 33.1557 -147.0348 -80.9839 98.8256 120.6201 1.5309 -117.4237 -58.2522 -177.3415 63.704 -50.0738 69.8096 -170.5104 -171.188 -51.3046 68.3754 61.2265 -178.8901 -59.2101 -171.399 68.8318 -50.8497 67.524 -52.2451 -171.9267 -59.623 -179.3921 60.9263</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="77">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">189</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">228</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">38</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 11628 NPrTT= 59109 LenC2= 9642 LenP2D= 29971.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 228 RedAO= T EigKep= 2.66D-03 NBF= 228</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 24 out of a maximum of 189</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="108">0.00026 0.00176 0.00341 0.00423 0.00465 0.00586 0.00628 0.00689 0.00729 0.00771 0.00864 0.01237 0.01947 0.02064 0.02237 0.02676 0.03737 0.03968 0.04045 0.04136 0.04553 0.04918 0.05090 0.05130 0.05386 0.05490 0.05524 0.05568 0.05656 0.05685 0.05831 0.05877 0.06135 0.06885 0.07143 0.07609 0.09379 0.09650 0.11580 0.11643 0.12967 0.13169 0.13740 0.13764 0.14854 0.15633 0.15873 0.15994 0.16000 0.16003 0.16030 0.16053 0.16202 0.16549 0.18119 0.19193 0.21359 0.21747 0.21971 0.22174 0.22368 0.23730 0.24465 0.24896 0.25025 0.25198 0.25316 0.25469 0.25761 0.26476 0.27405 0.28683 0.29619 0.29788 0.30170 0.30999 0.31391 0.31657 0.31685 0.31775 0.32048 0.32197 0.32445 0.32780 0.33067 0.33097 0.33186 0.33201 0.33416 0.33581 0.33600 0.33679 0.33875 0.33926 0.33990 0.34029 0.34131 0.35716 0.36498 0.37189 0.44351 0.44809 0.49182 0.50643 0.79413 0.95777 0.99682 1.01783</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.88138291D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00305370 0.00001513 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00001458 0.00000009 0.00000009</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="179">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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="179">2.60319 2.83827 2.38074 2.63203 2.83247 2.36701 2.37036 2.39984 2.73687 2.61492 1.93675 2.93456 2.93790 2.09251 2.86104 2.90703 2.10275 2.09001 2.87160 2.08400 2.09475 2.87788 2.89139 2.08564 2.08066 2.08485 2.08461 2.08631 2.89271 2.08646 2.08154 2.08544 2.08396 2.08959 2.08973 2.08420 2.08552 2.03212 2.03552 2.10967 2.02748 2.14290 1.90549 2.00246 1.93847 1.89577 1.90312 1.81500 1.97952 1.87023 1.91339 1.89616 1.96338 1.83284 2.08416 2.16191 2.03659 1.94882 1.95818 1.90634 1.90963 1.88310 1.85388 2.18196 1.95442 2.14624 2.15814 1.93090 2.19399 2.11499 2.14687 2.02133 1.93020 1.88909 1.80099 1.95079 1.96118 1.92482 1.97770 1.90422 1.90348 1.90352 1.90005 1.87198 1.93166 1.89252 1.80540 1.94480 1.95791 1.92586 1.93712 1.93657 1.91052 1.90427 1.88739 1.88661 1.91366 1.93498 1.93625 1.88678 1.88838 1.90252 0.05938 -3.11745 -1.51996 0.62244 2.66238 -0.04340 3.08002 -1.49161 0.64654 2.69132 -2.97279 1.17819 -0.87364 0.25163 -1.88058 2.35078 0.02129 -3.12131 3.07445 -0.06815 -0.23910 2.86907 1.95608 -1.21893 -2.35982 0.74836 0.37499 -2.80100 -1.76247 1.34472 2.49572 -0.68028 -0.34524 2.83141 1.74717 -1.35936 -2.55593 0.62072 2.66586 -1.46622 0.58457 0.58827 2.73938 -1.49302 -1.43324 0.71788 2.76866 2.75204 -0.40818 0.57361 -2.58661 -1.43615 1.68681 3.06072 0.93644 -1.10317 -0.07985 -2.20412 2.03945 -0.96331 1.15711 -3.04534 -3.06935 -0.94893 1.13180 1.03892 -3.12385 -1.04311 -3.05764 1.14360 -0.97292 1.11818 -0.96376 -3.08028 -1.05101 -3.13295 1.03372</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="179">0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00002 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 0.00001 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 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 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 0.00000 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 0.00000 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 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="179">-0.00012 0.00001 -0.00001 0.00003 -0.00004 0.00004 -0.00003 0.00001 0.00005 0.00003 -0.00002 0.00000 -0.00010 -0.00002 0.00000 -0.00003 0.00001 0.00004 -0.00006 0.00000 0.00002 0.00004 -0.00002 0.00000 0.00000 -0.00004 0.00008 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00007 0.00000 0.00005 0.00006 -0.00011 0.00003 -0.00008 -0.00011 -0.00010 0.00011 0.00017 0.00006 0.00002 -0.00002 0.00004 -0.00002 -0.00008 0.00006 0.00001 -0.00007 0.00000 0.00003 -0.00004 0.00001 0.00003 -0.00003 -0.00002 0.00000 0.00002 -0.00002 0.00000 0.00002 0.00000 -0.00008 0.00007 0.00003 -0.00005 -0.00002 -0.00001 0.00000 0.00005 0.00018 -0.00001 -0.00012 -0.00009 0.00014 -0.00012 0.00005 -0.00001 -0.00002 -0.00003 -0.00002 0.00002 0.00002 -0.00001 -0.00002 0.00003 -0.00005 0.00004 -0.00003 0.00002 -0.00001 0.00002 -0.00003 0.00002 -0.00010 -0.00010 0.00010 0.00007 0.00009 0.00006 -0.00001 0.00041 0.00040 0.00042 0.00053 0.00070 0.00062 0.00059 0.00076 0.00067 -0.00040 -0.00046 -0.00045 -0.00051 -0.00038 -0.00040 -0.00053 -0.00055 -0.00033 -0.00035 0.00009 0.00009 0.00019 0.00019 0.00002 0.00002 0.00027 0.00029 0.00036 0.00038 0.00027 0.00028 -0.00011 -0.00008 -0.00012 -0.00019 -0.00016 -0.00020 -0.00010 -0.00007 -0.00012 -0.00044 -0.00051 -0.00049 -0.00056 -0.00047 -0.00054 0.00892 0.00892 0.00913 0.00897 0.00897 0.00919 0.00008 0.00012 0.00014 0.00013 0.00018 0.00020 0.00008 0.00012 0.00014 0.00023 0.00021 0.00017 0.00022 0.00020 0.00016 0.00022 0.00020 0.00017</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="179">-0.00003 0.00005 -0.00001 -0.00002 0.00001 0.00002 0.00002 0.00000 0.00000 -0.00007 0.00000 0.00004 0.00006 -0.00002 0.00000 0.00004 0.00000 -0.00001 0.00001 -0.00004 0.00001 -0.00006 0.00001 0.00000 -0.00001 0.00001 0.00004 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00003 -0.00004 -0.00002 0.00006 -0.00001 0.00005 0.00004 -0.00007 0.00006 -0.00008 -0.00001 -0.00003 -0.00002 -0.00004 0.00005 0.00006 -0.00002 0.00002 0.00000 -0.00005 0.00007 -0.00013 0.00011 -0.00007 0.00008 0.00008 0.00000 -0.00007 0.00000 0.00007 -0.00008 0.00005 -0.00010 0.00006 -0.00006 0.00002 -0.00001 0.00002 0.00002 0.00001 0.00013 -0.00001 -0.00004 -0.00007 0.00013 -0.00015 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00002 -0.00001 -0.00001 0.00003 -0.00001 0.00003 -0.00003 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00013 -0.00015 0.00001 0.00001 0.00002 -0.00020 -0.00019 0.00022 0.00023 0.00021 0.00021 0.00027 0.00030 0.00026 0.00032 0.00035 0.00016 -0.00040 0.00011 -0.00046 -0.00032 -0.00029 -0.00031 -0.00028 -0.00041 -0.00038 -0.00072 -0.00074 -0.00069 -0.00071 -0.00069 -0.00070 0.00054 0.00051 0.00047 0.00043 0.00051 0.00047 0.00030 0.00046 0.00051 0.00038 0.00053 0.00058 0.00031 0.00046 0.00051 -0.00136 -0.00134 -0.00149 -0.00147 -0.00160 -0.00158 0.00057 0.00058 0.00079 0.00114 0.00116 0.00137 -0.00009 -0.00012 -0.00014 -0.00008 -0.00011 -0.00013 -0.00013 -0.00016 -0.00018 0.00007 0.00007 0.00008 0.00006 0.00006 0.00008 0.00008 0.00007 0.00009</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="179">-0.00014 0.00006 -0.00002 0.00001 -0.00003 0.00006 -0.00001 0.00000 0.00005 -0.00004 -0.00002 0.00004 -0.00005 -0.00004 0.00000 0.00002 0.00001 0.00002 -0.00004 -0.00003 0.00003 -0.00002 -0.00001 0.00000 -0.00001 -0.00003 0.00012 -0.00008 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00007 -0.00003 0.00000 0.00004 -0.00005 0.00002 -0.00003 -0.00006 -0.00018 0.00017 0.00009 0.00005 -0.00001 -0.00004 0.00000 0.00002 -0.00002 0.00004 0.00003 -0.00007 -0.00005 0.00010 -0.00017 0.00011 -0.00004 0.00004 0.00006 0.00000 -0.00006 -0.00002 0.00008 -0.00006 0.00005 -0.00018 0.00013 -0.00003 -0.00004 -0.00003 0.00001 0.00002 0.00006 0.00031 -0.00003 -0.00016 -0.00016 0.00027 -0.00027 0.00005 0.00000 -0.00002 -0.00002 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00002 -0.00002 0.00001 -0.00002 0.00002 -0.00002 0.00002 -0.00002 0.00002 -0.00023 -0.00025 0.00011 0.00008 0.00011 -0.00014 -0.00020 0.00063 0.00063 0.00063 0.00074 0.00097 0.00092 0.00085 0.00108 0.00103 -0.00024 -0.00086 -0.00035 -0.00097 -0.00070 -0.00069 -0.00085 -0.00083 -0.00074 -0.00073 -0.00063 -0.00065 -0.00051 -0.00052 -0.00066 -0.00068 0.00081 0.00080 0.00083 0.00081 0.00077 0.00076 0.00020 0.00038 0.00039 0.00019 0.00037 0.00038 0.00020 0.00039 0.00039 -0.00180 -0.00186 -0.00198 -0.00203 -0.00206 -0.00212 0.00948 0.00950 0.00992 0.01012 0.01013 0.01055 -0.00001 0.00000 0.00000 0.00005 0.00006 0.00007 -0.00005 -0.00004 -0.00003 0.00030 0.00027 0.00025 0.00029 0.00026 0.00024 0.00030 0.00028 0.00025</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="179">2.60305 2.83833 2.38072 2.63204 2.83244 2.36707 2.37035 2.39984 2.73692 2.61488 1.93674 2.93459 2.93785 2.09247 2.86103 2.90704 2.10276 2.09003 2.87156 2.08397 2.09477 2.87786 2.89138 2.08564 2.08065 2.08482 2.08473 2.08623 2.89273 2.08646 2.08153 2.08543 2.08396 2.08960 2.08973 2.08419 2.08553 2.03219 2.03549 2.10967 2.02752 2.14285 1.90551 2.00243 1.93841 1.89559 1.90329 1.81510 1.97957 1.87022 1.91335 1.89616 1.96340 1.83282 2.08419 2.16195 2.03653 1.94877 1.95828 1.90617 1.90975 1.88306 1.85393 2.18201 1.95442 2.14619 2.15812 1.93098 2.19393 2.11503 2.14669 2.02146 1.93017 1.88905 1.80096 1.95080 1.96120 1.92488 1.97801 1.90419 1.90332 1.90336 1.90031 1.87172 1.93170 1.89252 1.80538 1.94478 1.95790 1.92587 1.93713 1.93655 1.91052 1.90429 1.88737 1.88662 1.91364 1.93499 1.93624 1.88680 1.88836 1.90254 0.05915 -3.11770 -1.51985 0.62252 2.66249 -0.04355 3.07982 -1.49098 0.64717 2.69195 -2.97205 1.17917 -0.87272 0.25247 -1.87949 2.35180 0.02105 -3.12216 3.07410 -0.06911 -0.23981 2.86838 1.95523 -1.21976 -2.36056 0.74763 0.37436 -2.80165 -1.76298 1.34420 2.49505 -0.68096 -0.34443 2.83221 1.74800 -1.35855 -2.55515 0.62148 2.66605 -1.46584 0.58496 0.58845 2.73975 -1.49264 -1.43303 0.71826 2.76906 2.75024 -0.41004 0.57164 -2.58864 -1.43821 1.68469 3.07020 0.94594 -1.09325 -0.06973 -2.19400 2.05000 -0.96332 1.15711 -3.04534 -3.06930 -0.94887 1.13187 1.03887 -3.12388 -1.04315 -3.05734 1.14387 -0.97266 1.11847 -0.96350 -3.08004 -1.05071 -3.13268 1.03397</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">0.000023 0.000006 0.021343 0.003054</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 NO YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.914716e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed on the basis of negligible forces.</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="37">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="37">1 1 2 3 3 4 5 6 7 7 7 8 8 8 9 9 9 9 11 11 11 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="37">12 15 10 13 17 12 13 14 8 14 25 10 12 20 10 11 21 22 13 23 24 16 18 26 27 30 31 32 19 28 29 33 34 35 36 37 38</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="37">1.3776 1.5019 1.2598 1.3928 1.4989 1.2526 1.2543 1.2699 1.4483 1.3838 1.0249 1.5529 1.5547 1.1073 1.514 1.5383 1.1127 1.106 1.5196 1.1028 1.1085 1.5229 1.5301 1.1037 1.101 1.1033 1.1031 1.104 1.5308 1.1041 1.1015 1.1036 1.1028 1.1058 1.1058 1.1029 1.1036</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="37">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="65">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="65">12 13 8 8 14 7 7 7 10 10 12 10 10 10 11 11 21 2 2 8 9 9 9 13 13 23 1 1 4 3 3 5 6 6 7 1 1 1 18 18 26 14 14 14 30 30 31 3 3 3 19 19 28 15 15 15 33 33 34 17 17 17 36 36 37</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="65">1 3 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="65">15 17 14 25 25 10 12 20 12 20 20 11 21 22 21 22 22 8 9 9 13 23 24 23 24 24 4 8 8 5 11 11 7 16 16 18 26 27 26 27 27 30 31 32 31 32 32 19 28 29 28 29 29 33 34 35 34 35 35 36 37 38 37 38 38</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="65">116.4316 116.6266 120.8749 116.1658 122.7791 109.1765 114.7323 111.0662 108.6197 109.041 103.9919 113.4181 107.1565 109.629 108.642 112.4932 105.0141 119.4133 123.8685 116.6882 111.6589 112.1954 109.225 109.414 107.8938 106.2198 125.0169 111.9803 122.9706 123.6523 110.6323 125.7064 121.1798 123.0065 115.8137 110.5921 108.237 103.1889 111.7722 112.3673 110.2841 113.314 109.1038 109.0612 109.0635 108.8646 107.2568 110.6758 108.4337 103.4417 111.4288 112.1801 110.3436 110.9888 110.9575 109.4646 109.1067 108.1395 108.0951 109.6445 110.8661 110.9391 108.1044 108.1961 109.0063</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="65">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="76">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="76">15 15 12 12 12 17 17 13 13 13 14 14 14 25 25 25 8 8 25 25 7 7 12 12 20 20 7 7 10 10 20 20 11 11 21 21 22 22 10 10 10 21 21 21 22 22 22 9 9 23 23 24 24 6 6 6 7 7 7 1 1 1 26 26 26 27 27 27 3 3 3 28 28 28 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="76">1 1 1 1 1 3 3 3 3 3 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="76">12 12 15 15 15 13 13 17 17 17 8 8 8 8 8 8 14 14 14 14 10 10 10 10 10 10 12 12 12 12 12 12 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="76">4 8 18 26 27 5 11 19 28 29 10 12 20 10 12 20 6 16 6 16 2 9 2 9 2 9 1 4 1 4 1 4 2 8 2 8 2 8 13 23 24 13 23 24 13 23 24 3 5 3 5 3 5 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="76">3.4023 -178.6168 -87.0874 35.6635 152.5429 -2.4868 176.4719 -85.4628 37.044 154.2013 -170.3282 67.5054 -50.056 14.4173 -107.7491 134.6895 1.2198 -178.8378 176.1531 -3.9045 -13.6995 164.3858 112.075 -69.8397 -135.2075 42.8778 21.4854 -160.4856 -100.9823 77.0467 142.994 -38.977 -19.7807 162.2281 100.1057 -77.8856 -146.4439 35.5648 152.7423 -84.0082 33.4934 33.7053 156.9549 -85.5436 -82.1183 41.1312 158.6328 157.6802 -23.3872 32.8655 -148.2019 -82.2855 96.6471 175.3662 53.6543 -63.207 -4.5751 -126.287 116.8518 -55.1936 66.2974 -174.4853 -175.8609 -54.3699 64.8474 59.5257 -178.9832 -59.7659 -175.1899 65.5234 -55.744 64.0672 -55.2195 -176.4869 -60.2183 -179.505</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="76">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="3.365114"
                                 y3="-0.658573"
                                 z3="-0.097059">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.211627"
                                 y3="0.920539"
                                 z3="1.656779">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-4.281211"
                                 y3="-1.247606"
                                 z3="0.77618">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="1.543047"
                                 y3="-1.594794"
                                 z3="-1.066955">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.785412"
                                 y3="0.10367"
                                 z3="-0.973536">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.589978"
                                 y3="2.823814"
                                 z3="-1.806578">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="2.346419"
                                 y3="1.743342"
                                 z3="0.180584">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.449739"
                                 y3="0.743614"
                                 z3="-0.395893">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.996885"
                                 y3="-0.000933"
                                 z3="-0.212483">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.189356"
                                 y3="0.587636"
                                 z3="0.499095">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.114058"
                                 y3="-0.377424"
                                 z3="0.756293">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.090119"
                                 y3="-0.635858"
                                 z3="-0.571304">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.441435"
                                 y3="-0.437922"
                                 z3="0.050376">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.899299"
                                 y3="2.749724"
                                 z3="-0.630704">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.114042"
                                 y3="-1.919641"
                                 z3="-0.206469">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.835092"
                                 y3="3.68085"
                                 z3="0.077889">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-5.65812"
                                 y3="-1.413717"
                                 z3="0.306394">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.657615"
                                 y3="-2.881292"
                                 z3="0.867408">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-6.473123"
                                 y3="-0.18671"
                                 z3="0.655413">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.14339"
                                 y3="1.09033"
                                 z3="-1.43802">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.377814"
                                 y3="0.725383"
                                 z3="-0.974026">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.684093"
                                 y3="-0.891015"
                                 z3="-0.814914">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.897363"
                                 y3="-1.343748"
                                 z3="1.263358">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.180874"
                                 y3="0.365199"
                                 z3="1.589488">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.596308"
                                 y3="1.613014"
                                 z3="1.158058">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.978289"
                                 y3="-2.318182"
                                 z3="-1.227671">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="5.145351"
                                 y3="-1.549183"
                                 z3="-0.059062">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-5.634912"
                                 y3="-1.615647"
                                 z3="-0.779325">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-5.959647"
                                 y3="-2.315276"
                                 z3="0.870538">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.358661"
                                 y3="4.193872"
                                 z3="0.925148">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="4.183376"
                                 y3="4.46345"
                                 z3="-0.618005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="4.729306"
                                 y3="3.165915"
                                 z3="0.455794">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="3.654661"
                                 y3="-2.412257"
                                 z3="1.860082">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="2.635366"
                                 y3="-3.241677"
                                 z3="0.674563">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="4.30913"
                                 y3="-3.762729"
                                 z3="0.918703">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-7.539467"
                                 y3="-0.342499"
                                 z3="0.453059">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-6.150998"
                                 y3="0.6858"
                                 z3="0.066679">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-6.369174"
                                 y3="0.080233"
                                 z3="1.714927">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a16 a31" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a29" order="S"/>
                           <bond atomRefs2="a17 a28" order="S"/>
                           <bond atomRefs2="a18 a34" order="S"/>
                           <bond atomRefs2="a18 a33" order="S"/>
                           <bond atomRefs2="a18 a35" order="S"/>
                           <bond atomRefs2="a19 a37" order="S"/>
                           <bond atomRefs2="a19 a38" order="S"/>
                           <bond atomRefs2="a19 a36" order="S"/>
                        </bondArray>
                        <formula concise="C12H19NO6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">254.13149999999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H19NO6/c1-4-18-10(16)7-6-9(15)11(13-8(3)14)12(17)19-5-2/h11,13H,4-7H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,18,16,17,15,9,11,14,10,13,8,12,7,6,2,5,4,3,1/CRV:8.3,9.3,10.3,12.3,14.1,15.1,16.1,17.1/rA:38OO1OO1O1O1NCCC3CC3C3C3CCCCCHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;;s2s8s9;s9;s1s4s8;s3s5s11;s6s7;s1;s14;s3;s15;s17;s8;s9;s9;s11;s11;s7;s15;s15;s17;s17;s16;s16;s16;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="741">0.000000 3.938784 0.000000 7.718536 5.065758 0.000000 2.266525 3.939328 6.118796 0.000000 7.244256 4.854086 2.265672 5.593387 0.000000 3.956047 4.612358 8.394066 4.600783 6.981314 0.000000 2.623742 2.722773 7.295614 3.653069 6.451346 2.274984 0.000000 2.392507 2.403682 6.179199 2.434581 5.305658 2.759965 1.461443 0.000000 4.412805 2.409098 3.649445 3.117975 2.892408 4.835899 3.791395 2.563973 0.000000 3.463217 1.204804 4.840543 3.007988 4.266339 4.009938 2.467798 1.553672 1.503305 0.000000 5.552349 2.811475 2.335415 4.263876 2.452995 6.240528 4.972418 3.909592 1.525893 2.510619 0.000000 1.360528 3.303855 6.540932 1.210172 5.935533 3.707437 2.508310 1.530947 3.171983 2.501118 4.416379 0.000000 6.811720 4.215544 1.373901 5.237542 1.208320 7.103882 6.186608 5.051610 2.497174 3.799442 1.504629 5.569897 0.000000 3.481128 3.975183 8.337727 4.572152 7.197534 1.218133 1.405941 2.486129 4.787617 3.646212 6.069313 3.481446 7.129507 0.000000 1.470767 5.173699 8.479240 2.730563 8.190455 5.232923 4.085553 3.771912 5.459217 4.710352 6.488033 2.424349 7.703681 4.843402 0.000000 4.368304 4.820966 9.521117 5.864858 8.483737 2.415789 2.445533 3.813363 6.081763 4.799664 7.233409 4.701101 8.361393 1.498268 5.614639 0.000000 9.063761 6.459584 1.464299 7.333190 2.729051 9.510649 8.605550 7.461162 4.898194 6.183488 3.719770 7.836493 2.435449 9.562521 9.798680 10.776266 0.000000 2.440540 5.191518 8.105690 3.141375 8.227863 6.390484 4.855739 4.428385 5.579158 4.919140 6.292369 3.093365 7.552093 5.876030 1.512055 6.611849 9.447298 0.000000 9.878248 6.849425 2.438147 8.319149 3.156198 9.862274 9.040735 8.046272 5.547697 6.709148 4.364401 8.662314 3.101662 9.905505 10.762618 11.025010 1.513800 10.485112 0.000000 3.129360 3.236478 6.308322 2.739946 5.048003 2.287667 2.119807 1.140215 2.696956 2.217047 4.192884 2.151097 5.056827 2.547266 4.404704 4.031629 7.454782 5.235466 8.001535 0.000000 5.017945 3.079861 3.922451 3.731392 2.486575 4.565077 4.029799 2.886109 1.119191 2.155245 2.179964 3.747228 2.580932 4.744420 6.143759 6.084053 4.953407 6.461774 5.426708 2.589391 0.000000 4.118910 3.192696 3.949430 2.349251 3.260788 5.050039 4.137011 2.720447 1.119378 2.162393 2.185696 2.796552 2.925227 5.111713 4.944732 6.490153 5.125573 5.063777 6.014214 2.766529 1.766156 0.000000 5.478491 3.119233 2.435019 4.162908 3.265493 6.850497 5.358378 4.279403 2.189091 2.944272 1.112589 4.446021 2.162407 6.584220 6.215226 7.714464 3.881233 5.777421 4.758772 4.740080 3.091459 2.448715 0.000000 5.886470 2.457029 2.770203 4.976530 3.035133 6.351305 4.937679 4.155272 2.187003 2.618478 1.118109 4.890043 2.145433 6.035178 6.933392 7.033514 4.111218 6.719305 4.427245 4.554377 2.710395 3.098318 1.762736 0.000000 2.706749 2.532775 7.458502 4.043522 6.895518 3.202365 1.017293 2.117839 4.170641 2.697971 5.129406 2.881726 6.472066 2.140930 4.079841 2.641457 8.833007 4.627055 9.259926 3.020561 4.596446 4.574255 5.380205 4.956273 0.000000 2.099659 5.744311 8.566265 2.545491 8.136646 5.357487 4.598060 4.057094 5.581452 5.077550 6.694725 2.612703 7.760225 5.215770 1.104589 6.141122 9.799581 2.193007 10.831491 4.438339 6.165668 4.893361 6.455853 7.285067 4.801654 0.000000 1.990948 5.777999 9.468297 3.740925 9.128347 5.357877 4.328068 4.362101 6.336220 5.425811 7.398435 3.229705 8.659086 4.883864 1.105697 5.393401 10.810499 2.201413 11.719887 4.988411 6.968679 5.914974 7.168739 7.749590 4.240105 1.821823 0.000000 9.076450 6.822673 2.094649 7.183750 2.532670 9.402812 8.712398 7.476992 4.943673 6.356958 4.035806 7.789696 2.624268 9.587039 9.770501 10.884331 1.104581 9.521798 2.191559 7.328135 4.862223 5.003695 4.267992 4.633077 9.051557 9.649259 10.804502 0.000000 9.520088 7.012367 1.991474 7.782248 3.738878 10.328276 9.270337 8.115396 5.581946 6.809927 4.307769 8.348538 3.246308 10.314498 10.138821 11.511678 1.105435 9.633904 2.200166 8.208576 5.800105 5.718456 4.195274 4.688386 9.419050 10.157020 11.170140 1.821258 0.000000 4.958949 4.599328 9.380806 6.385420 8.448227 3.151231 2.753926 4.158535 6.153160 4.819850 7.132735 5.212951 8.274059 2.171924 6.263082 1.099102 10.636271 7.081713 10.766904 4.485974 6.170209 6.725158 7.642343 6.766575 2.701158 6.886611 6.094556 10.841591 11.366743 0.000000 5.213066 5.788061 10.305782 6.623837 9.090416 2.576825 3.378038 4.621611 6.850567 5.676446 8.061044 5.512427 9.088890 2.141465 6.396719 1.103645 11.500028 7.511865 11.696433 4.614312 6.710196 7.238876 8.616174 7.884945 3.714589 6.812069 6.114701 11.549036 12.290151 1.770353 0.000000 4.097972 5.185895 10.038488 5.927509 9.160827 3.132425 2.788836 4.165150 6.577597 5.221163 7.712145 4.740645 8.939408 2.168552 5.165271 1.098904 11.353148 6.155214 11.695057 4.555588 6.730341 6.883187 8.056175 7.541874 2.730267 5.785620 4.761336 11.480674 12.019533 1.776417 1.770503 0.000000 2.643794 4.796180 8.093783 3.700636 8.349489 6.480307 4.669177 4.462132 5.634438 4.781211 6.215868 3.393379 7.584696 5.781058 2.173553 6.350962 9.494152 1.097909 10.439171 5.426977 6.572880 5.319264 5.685311 6.468458 4.220871 3.106091 2.578792 9.690058 9.665584 6.678522 7.327742 5.851742 0.000000 2.792912 4.915618 7.199006 2.634059 7.425225 6.553495 5.017760 4.293499 4.947981 4.547240 5.546860 2.939349 6.721470 6.137611 2.170364 7.051010 8.500523 1.100936 9.607172 5.045323 5.878863 4.331623 4.949186 6.086280 4.878864 2.504951 3.114926 8.553085 8.647015 7.474847 7.964675 6.744604 1.769846 0.000000 3.399812 6.266361 8.952101 4.036582 9.167945 7.332475 5.891848 5.496490 6.601855 6.006187 7.262507 4.113569 8.478183 6.841077 2.168189 7.505901 10.258599 1.097285 11.362844 6.255257 7.487784 6.015351 6.670143 7.720744 5.647093 2.608274 2.560288 10.313934 10.370401 8.013172 8.369427 6.956791 1.771524 1.769911 0.000000 10.923022 7.945040 3.397037 9.293586 4.040689 10.850675 10.107211 9.094294 6.585210 7.784727 5.433989 9.688359 4.118874 10.940942 11.778227 12.070985 2.169904 11.488768 1.096498 9.001177 6.414274 6.993195 5.787264 5.523298 10.346738 11.806222 12.752371 2.601347 2.561634 11.814005 12.714927 12.760555 11.470489 10.582132 12.341153 0.000000 9.612000 6.562508 2.781646 8.104601 2.648947 9.191564 8.563730 7.615019 5.207150 6.355841 4.231182 8.370771 2.933385 9.308813 10.594054 10.425567 2.169876 10.467770 1.100748 7.458945 4.885480 5.757656 4.862563 4.264225 8.863757 10.644327 11.516009 2.505739 3.112758 10.172372 11.024460 11.166172 10.438640 9.643381 11.398668 1.770462 0.000000 9.929023 6.634488 2.646506 8.552650 3.728835 10.009727 9.004538 8.125948 5.708151 6.689546 4.385709 8.792001 3.407473 9.926367 10.843850 10.944011 2.172890 10.489300 1.097558 8.209750 5.706169 6.297902 4.714735 4.199857 9.112595 11.021854 11.763771 3.104262 2.572774 10.591343 11.662396 11.588059 10.330094 9.653972 11.376665 1.772173 1.769473 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5506545 0.1508965 0.1290927</array>
                  </module>
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               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </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="228">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="228">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="228">1.13234 0.85931 0.95066 0.87377 1.05803 1.15122 1.23324 0.19825 0.33618 0.44687 1.13246 0.85919 0.97668 0.83619 1.30505 1.00602 1.09395 0.42755 0.33204 0.19249 1.13235 0.85931 0.94908 0.88199 1.02501 1.19960 1.21724 0.19059 0.39211 0.40674 1.13244 0.85922 0.97124 0.83614 1.22548 1.14707 1.04386 0.38877 0.26636 0.34407 1.13244 0.85923 0.97279 0.83289 1.26825 1.08008 1.06749 0.40642 0.35052 0.24440 1.13243 0.85928 0.97016 0.83651 1.12950 1.21760 1.06982 0.38948 0.42200 0.21555 1.15914 0.83117 0.82054 0.71850 1.09535 1.02537 0.99573 0.33832 0.22865 0.16548 1.17426 0.81399 0.72195 0.68731 0.86193 0.82984 0.94059 0.06316 0.02359 0.17289 1.17419 0.81416 0.71998 0.66586 0.87073 0.92813 0.90835 0.07598 0.23044 0.14920 1.17460 0.81375 0.79259 0.34875 0.91142 0.70066 0.86129 0.04499 0.13375 0.02302 1.17419 0.81419 0.72113 0.66263 0.85019 0.94609 0.90641 0.08539 0.22969 0.14228 1.17453 0.81390 0.80470 0.22478 0.81210 0.91412 0.75727 0.05915 0.04217 0.14524 1.17457 0.81394 0.80599 0.22065 0.88921 0.75659 0.82762 0.04080 0.12559 0.09806 1.17453 0.81418 0.79804 0.20277 0.80751 0.83013 0.86081 0.11349 0.09210 0.05287 1.17443 0.81418 0.75386 0.59601 0.87286 0.75086 0.96093 0.14471 0.06115 0.13138 1.17415 0.81430 0.72530 0.71338 0.91000 0.91357 0.93446 0.18641 0.20120 0.23191 1.17442 0.81421 0.75265 0.58987 0.69431 0.93585 0.95872 0.04400 0.13043 0.16686 1.17419 0.81439 0.72764 0.67100 0.93624 0.90638 0.89534 0.22420 0.17864 0.15512 1.17419 0.81440 0.72794 0.66942 0.91213 0.89036 0.93349 0.19008 0.15471 0.21892 0.48268 0.20812 0.49511 0.22302 0.49623 0.20765 0.50380 0.23818 0.49745 0.23115 0.49175 0.18674 0.51079 0.25486 0.51455 0.26214 0.51168 0.26253 0.51521 0.26456 0.50690 0.24877 0.50407 0.23785 0.50704 0.25106 0.51012 0.25967 0.50861 0.23368 0.50974 0.26252 0.51079 0.26638 0.50894 0.23364 0.51055 0.26009</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">1.4836 -2.2474 3.2228</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.1998</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-83.6875 -110.0537 -124.3047</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.1375 4.4870 6.2071</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">22.3278 -4.0384 -18.2894 -0.1375 4.4870 6.2071</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-46.3922 -30.5129 1.7312 16.1453 -54.6316 41.8667 -10.5128 -28.2051 27.5137 15.0944</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-6800.3670 -2096.5463 -617.5407 -337.0227 188.0942 -441.4271 179.1522 270.2911 157.1644 -1490.2809 -1504.5115 -520.1250 125.1514 158.7879 -208.0929</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="3.17587"
                                 y3="-0.529039"
                                 z3="0.121828">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.105815"
                                 y3="1.350309"
                                 z3="1.447349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-4.218343"
                                 y3="-1.410927"
                                 z3="0.774226">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="1.681093"
                                 y3="-1.252933"
                                 z3="-1.51781">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.835451"
                                 y3="0.10719"
                                 z3="-0.957322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="3.670599"
                                 y3="2.10639"
                                 z3="-1.812905">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="2.268127"
                                 y3="2.032896"
                                 z3="0.024155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.426468"
                                 y3="1.014032"
                                 z3="-0.568353">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.010389"
                                 y3="0.104719"
                                 z3="-0.343703">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.145997"
                                 y3="0.845298"
                                 z3="0.293866">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.048795"
                                 y3="-0.399248"
                                 z3="0.673254">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.103405"
                                 y3="-0.376258"
                                 z3="-0.729128">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.430519"
                                 y3="-0.517802"
                                 z3="0.052024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.374368"
                                 y3="2.520119"
                                 z3="-0.649366">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.924939"
                                 y3="-1.8274"
                                 z3="0.026949">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.193184"
                                 y3="3.568762"
                                 z3="0.091667">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-5.639537"
                                 y3="-1.568366"
                                 z3="0.32472">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.283876"
                                 y3="-2.88556"
                                 z3="0.927182">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-6.528278"
                                 y3="-0.493737"
                                 z3="0.956016">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.133584"
                                 y3="1.290102"
                                 z3="-1.599921">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.510077"
                                 y3="0.81386"
                                 z3="-1.04055">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.62227"
                                 y3="-0.70539"
                                 z3="-0.988908">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.761913"
                                 y3="-1.367406"
                                 z3="1.116587">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.114209"
                                 y3="0.319373"
                                 z3="1.514715">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.038564"
                                 y3="2.306273"
                                 z3="0.984861">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.937132"
                                 y3="-2.142629"
                                 z3="-1.030679">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.940044"
                                 y3="-1.556417"
                                 z3="0.356205">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-5.6648"
                                 y3="-1.516137"
                                 z3="-0.77786">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-5.905412"
                                 y3="-2.581253"
                                 z3="0.666297">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.748249"
                                 y3="3.869203"
                                 z3="1.055479">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="4.30198"
                                 y3="4.460516"
                                 z3="-0.548514">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="5.206825"
                                 y3="3.171448"
                                 z3="0.274843">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="3.21148"
                                 y3="-2.527368"
                                 z3="1.968486">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="2.276546"
                                 y3="-3.152545"
                                 z3="0.566429">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="3.904847"
                                 y3="-3.80047"
                                 z3="0.920225">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-7.5841"
                                 y3="-0.676966"
                                 z3="0.682981">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-6.249544"
                                 y3="0.509684"
                                 z3="0.592888">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-6.448658"
                                 y3="-0.512619"
                                 z3="2.056591">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a16 a31" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a28" order="S"/>
                           <bond atomRefs2="a17 a29" order="S"/>
                           <bond atomRefs2="a18 a35" order="S"/>
                           <bond atomRefs2="a18 a33" order="S"/>
                           <bond atomRefs2="a18 a34" order="S"/>
                           <bond atomRefs2="a19 a36" order="S"/>
                           <bond atomRefs2="a19 a38" order="S"/>
                           <bond atomRefs2="a19 a37" order="S"/>
                        </bondArray>
                        <formula concise="C12H19NO6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">254.13149999999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H19NO6/c1-4-18-10(16)7-6-9(15)11(13-8(3)14)12(17)19-5-2/h11,13H,4-7H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,18,16,17,15,9,11,14,10,13,8,12,7,6,2,5,4,3,1/CRV:8.3,9.3,10.3,12.3,14.1,15.1,16.1,17.1/rA:38OO1OO1O1O1NCCC3CC3C3C3CCCCCHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;;s2s8s9;s9;s1s4s8;s3s5s11;s6s7;s1;s14;s3;s15;s17;s8;s9;s9;s11;s11;s7;s15;s15;s17;s17;s16;s16;s16;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="741">0.000000 3.835909 0.000000 7.475141 5.174540 0.000000 2.333836 4.248593 6.331014 0.000000 7.122357 4.781356 2.334426 5.709320 0.000000 3.306574 4.889642 9.016661 3.915388 7.814705 0.000000 2.719751 2.677126 7.382196 3.676810 6.474976 2.312383 0.000000 2.432657 2.433159 6.288628 2.470917 5.353640 2.788956 1.448288 0.000000 4.259476 2.450566 3.719935 3.235092 2.890936 5.298763 3.821237 2.610669 0.000000 3.331445 1.259831 4.936473 3.168795 4.238185 4.295538 2.446746 1.552900 1.513995 0.000000 5.255286 2.881408 2.395961 4.409263 2.471315 6.720913 4.997246 3.951759 1.538334 2.551459 0.000000 1.377551 3.421762 6.579903 1.252568 5.962870 3.129570 2.529544 1.554670 3.174210 2.523918 4.382690 0.000000 6.606767 4.235850 1.392808 5.397533 1.254339 7.796808 6.243509 5.130468 2.530051 3.835101 1.519586 5.590577 0.000000 3.151429 4.055627 8.667699 4.225789 7.609110 1.269940 1.383758 2.463570 5.015344 3.757271 6.299422 3.163970 7.485145 0.000000 1.501948 5.167309 8.188096 2.784087 8.058231 4.350224 4.200823 3.830205 5.312997 4.636266 6.175988 2.448561 7.471174 4.434123 0.000000 4.222299 4.844172 9.798826 5.670076 8.805785 2.457442 2.463592 3.823217 6.266284 4.882403 7.419275 4.539170 8.649996 1.522906 5.403212 0.000000 8.878782 6.541256 1.498878 7.555530 2.775940 10.234838 8.694285 7.575935 4.967395 6.268902 3.792327 7.904737 2.461262 9.945604 9.572616 11.096252 0.000000 2.492679 5.321018 7.647302 3.348487 7.949385 5.707643 5.102784 4.570930 5.384945 4.915961 5.889279 3.230087 7.173233 5.631612 1.530060 6.571392 9.040202 0.000000 9.740000 6.903122 2.492004 8.607552 3.357572 10.883229 9.199401 8.238632 5.700396 6.839401 4.489393 8.795423 3.227056 10.474873 10.578826 11.497858 1.530759 10.099505 0.000000 3.231814 3.216487 6.447887 2.602601 5.148157 2.673600 2.115787 1.107307 2.753150 2.181652 4.260136 2.115559 5.179620 2.727198 4.489676 4.173119 7.599358 5.333493 8.271579 0.000000 5.011247 3.014719 3.946872 3.831837 2.431805 5.395050 4.110289 2.980996 1.112729 2.127026 2.167711 3.817148 2.579756 5.188656 6.136384 6.434174 4.958972 6.367076 5.556836 2.743837 0.000000 3.961149 3.269764 4.066714 2.425906 3.314486 5.197480 4.108394 2.707509 1.105985 2.154154 2.211668 2.757738 3.000831 5.147068 4.792492 6.528753 5.257691 4.866468 6.221612 2.727333 1.760395 0.000000 5.106281 3.314179 2.480555 4.336755 3.282544 7.082469 5.384857 4.321579 2.205536 3.035301 1.102803 4.396559 2.153918 6.679283 5.808545 7.802525 3.962752 5.272633 4.848433 4.777621 3.078081 2.483981 0.000000 5.535781 2.448647 2.823056 5.106141 3.019713 6.908725 4.935869 4.166308 2.172145 2.622137 1.108491 4.827733 2.138457 6.296905 6.579772 7.236491 4.172240 6.305245 4.522974 4.603415 2.671867 3.089361 1.768571 0.000000 3.174474 2.205285 7.280854 4.365672 6.565981 3.245148 1.024886 2.111166 3.988488 2.488720 4.911562 3.184012 6.225468 2.121509 4.643625 2.652181 8.625651 5.339405 9.012861 2.921077 4.349993 4.477267 5.287428 4.634009 0.000000 2.124021 5.746324 8.384799 2.473574 8.091979 4.328635 4.618794 4.059764 5.477269 5.005480 6.463288 2.563894 7.621980 4.712040 1.103674 5.826252 9.689142 2.193606 10.779175 4.468508 6.197824 4.780748 6.139287 7.011364 5.240199 0.000000 2.054933 5.745383 9.169077 3.771578 9.027861 4.442149 4.486933 4.450532 6.217468 5.362370 7.091081 3.258411 8.440235 4.481145 1.101036 5.186062 10.579635 2.198983 11.533060 5.139868 7.012361 5.785578 6.747603 7.390753 4.871772 1.809123 0.000000 8.940986 6.816748 2.124212 7.387756 2.452328 10.066960 8.727553 7.532047 4.947646 6.363202 4.053229 7.851542 2.584065 9.900223 9.628483 11.126191 1.104105 9.212018 2.190256 7.400593 4.770703 5.111649 4.340918 4.607786 8.778372 9.625669 10.665385 0.000000 9.326184 7.225100 2.056092 8.005612 3.761463 10.946252 9.407947 8.258747 5.674134 6.964160 4.431105 8.423205 3.280284 10.670955 9.879923 11.837844 1.101501 9.198026 2.197640 8.346891 5.810258 5.845525 4.341056 4.848368 9.332532 9.997390 10.898182 1.810513 0.000000 4.532533 4.445865 9.561666 6.093540 8.701530 3.367665 2.574182 4.022375 6.226852 4.764480 7.209125 4.890222 8.472747 2.205972 5.791405 1.103253 10.873440 6.771921 11.164772 4.532040 6.432609 6.648899 7.601822 6.868814 2.317490 6.366307 5.598814 10.998568 11.616928 0.000000 5.158792 5.591481 10.431653 6.360195 9.237768 2.745767 3.218361 4.488565 6.872858 5.572395 8.089645 5.316083 9.216064 2.153085 6.325440 1.103129 11.659490 7.561682 12.004279 4.603881 6.878968 7.150438 8.573683 7.910339 3.480668 6.630770 6.117934 11.623669 12.460062 1.796959 0.000000 4.223955 5.541807 10.491965 5.934605 9.626561 2.802326 3.161501 4.433568 6.959969 5.569857 8.096457 4.819273 9.394888 2.153205 5.166542 1.104029 11.836887 6.388319 12.313010 4.862664 7.239148 7.113740 8.359010 7.954191 3.360138 5.617466 4.736085 11.885868 12.519130 1.795466 1.777177 0.000000 2.721164 4.995310 7.607561 4.015038 8.072205 5.998451 5.046419 4.707795 5.486190 4.855556 5.820397 3.623841 7.199120 5.688305 2.183700 6.453603 9.053296 1.103566 10.001182 5.623545 6.520062 5.173338 5.177441 6.055808 5.070240 3.109596 2.555412 9.346301 9.209578 6.483659 7.506997 6.271071 0.000000 2.808779 5.075804 6.727555 2.882212 7.092545 5.938098 5.213725 4.401219 4.716148 4.538313 5.128414 3.068585 6.306906 5.904447 2.182717 7.005346 8.076659 1.102786 9.205757 5.073120 5.714304 4.100094 4.449556 5.677340 5.480001 2.515598 3.112241 8.218875 8.202487 7.190969 7.956392 6.975991 1.797418 0.000000 3.445447 6.421918 8.468616 4.168818 8.871708 6.512746 6.124536 5.615839 6.403715 6.008697 6.861134 4.206041 8.083147 6.534130 2.165952 7.421268 9.819989 1.105764 10.944672 6.320202 7.379572 5.806814 6.170132 7.318167 6.385882 2.560372 2.534861 9.983978 9.888992 7.672463 8.399927 7.121748 1.788965 1.787832 0.000000 10.775608 7.989298 3.446062 9.540389 4.166277 11.859374 10.239326 9.252873 6.699163 7.888162 5.542276 9.794500 4.204245 11.492803 11.584984 12.533167 2.168933 11.092809 1.105840 9.223828 6.487440 7.159825 5.878994 5.621759 10.079013 11.739829 12.559236 2.553816 2.538617 12.215913 13.007275 13.363556 11.028194 10.167321 11.908336 0.000000 9.494170 6.467406 2.801322 8.393858 2.897067 10.331822 8.671468 7.779718 5.337597 6.411318 4.298710 8.503198 3.048797 9.909830 10.454777 10.893106 2.182273 10.125489 1.102909 7.741320 5.022269 5.970318 4.892500 4.241106 8.489647 10.650779 11.381198 2.514921 3.110901 10.557283 11.324598 11.765820 10.031298 9.279376 11.036133 1.788098 0.000000 9.817083 6.841257 2.725018 8.911636 4.036915 11.145922 9.305525 8.440297 5.976394 6.959930 4.613597 8.995366 3.623187 10.630689 10.651743 11.565786 2.183725 10.081103 1.103612 8.608732 5.978412 6.577159 4.855908 4.446717 9.007092 10.956862 11.562153 3.107345 2.550937 11.143586 12.128267 12.353027 9.868397 9.236827 10.922288 1.789704 1.796434 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6058770 0.1436041 0.1270769</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= 218 218 219 219 219 MxSgAt= 38 MxSgA2= 38.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 11628 NPrTT= 59109 LenC2= 9609 LenP2D= 29879.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 228 RedAO= T EigKep= 2.43D-03 NBF= 228</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 219 219 219 219 219 MxSgAt= 38 MxSgA2= 38.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-973.075627655659</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-973.224473986478</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.148846330819</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-973.357776682741</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.133302696263</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-972.586924573533</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.770852109207</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-973.523504036923</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.936579463390</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-973.565838442424</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.042334405502</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-973.586423475568</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.020585033144</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-973.586946372303</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000522896735</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-973.586997619729</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000051247426</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-973.587005402652</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007782923</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-973.587135939581</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000130536929</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-973.587136093857</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000154276</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-973.587136189176</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000095319</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-973.587136231216</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000042040</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-973.587136253566</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000022349</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-973.587136254138</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000572</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-973.587136254201</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000063</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-973.587136254220</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000019</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">-973.587136254</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">9.701580804473e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.202465101303e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.797164644532e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=346956365.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      177314 IEndB=      177314 NGot=   939524096 MDV=   598572112</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   598572112 LenY=   598519687</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  26106 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">5.83708729e-01 -8.84195530e-01 1.26793521e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="38">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="38">8 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009100941 0.016073891 0.008212026</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000980313 0.021236411 0.074266460</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005065010 -0.010653382 0.016622321</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.033611379 -0.052403895 -0.029433941</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011983607 0.034256292 -0.059706749</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013738964 0.008843891 -0.070039261</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002484968 -0.001715161 -0.009798371</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002464211 0.017672532 -0.008663299</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006882175 -0.005664187 -0.007744099</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001734236 -0.020396707 -0.075384861</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005948980 0.001143419 0.008722050</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.018264627 0.042239987 0.015724749</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015076971 -0.027949722 0.049349847</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001874378 -0.020060485 0.063674554</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010132437 0.003235934 -0.002730969</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012078499 0.015484722 0.001258052</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002724042 -0.009873325 0.001336287</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005448418 -0.009554550 0.005391391</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005500970 0.009655146 -0.001405939</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005728743 -0.003582227 0.017728521</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002859355 -0.001374958 0.004636115</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001456522 0.007075558 0.003864313</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003706976 0.004292099 -0.003762518</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000117465 -0.002259961 -0.005832017</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001735088 0.003513650 0.002818153</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001354323 -0.002097665 0.000769967</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000353725 -0.007735513 -0.001489145</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003166892 -0.000063469 -0.000345207</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006007805 0.001714338 -0.004490713</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003180910 -0.000662291 0.003647756</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001678971 -0.002060574 -0.000890054</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001941539 -0.004120907 0.002062511</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002491752 0.003445315 0.003072402</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001034753 -0.000268273 -0.002056784</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004270398 -0.003431689 -0.000876317</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005476565 -0.002324889 -0.001342995</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000992153 0.000224752 -0.002190514</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000605727 -0.001854109 0.005026278</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.075384861</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.018848095</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">-973.610751916991</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-973.610777497961</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000025580969</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-973.610777374561</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000123399</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-973.610777558685</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000184124</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-973.610777584514</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000025830</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-973.610777589760</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005246</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-973.610777589960</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000200</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-973.610777589984</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000024</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-973.610777589995</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000011</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">-973.610777590</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">9.691531146862e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.180980955480e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.787006145348e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=346956365.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      177314 IEndB=      177314 NGot=   939524096 MDV=   598572112</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   598572112 LenY=   598519687</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  26106 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="228">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228</array>
                     <array dataType="xsd:string" dictRef="x:label" size="228">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
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                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">9.691531146862D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT6468.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-02-15T08:53:01.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="38">O O O O O O N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="38">-0.239863 -0.161621 -0.254019 -0.214651 -0.214512 -0.242330 -0.378262 -0.289509 -0.537020 0.195171 -0.532183 0.252049 0.246965 0.253559 -0.260372 -0.804683 -0.261309 -0.683139 -0.685630 0.309200 0.281868 0.296118 0.258019 0.271401 0.321516 0.234355 0.223310 0.225786 0.220227 0.244334 0.258078 0.241900 0.230203 0.257706 0.227743 0.222827 0.257417 0.229352</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                     </module>
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                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="228">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228</array>
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                                dictRef="g:totaloccup"
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                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="38">O O O O O O N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="38">-0.245704 -0.211268 -0.262729 -0.244910 -0.249922 -0.271479 -0.399647 -0.239720 -0.525799 0.157249 -0.513184 0.292809 0.256375 0.261867 -0.261034 -0.775397 -0.262929 -0.663723 -0.663230 0.312746 0.283897 0.295547 0.257152 0.277321 0.341100 0.242516 0.229160 0.235829 0.225562 0.218384 0.253945 0.252166 0.230689 0.246474 0.222675 0.219359 0.249172 0.228682</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
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                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-3.49569706e-01 -6.62174815e-01 1.49896410e+00</array>
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                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
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                     <scalar dataType="xsd:double" dictRef="x:dipole">4.2589</scalar>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">14.3105 4.1300 -18.4405 1.3689 8.8319 2.0389</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-129.3723 -21.3936 19.9650 18.3617 -79.7044 77.1518 -32.7962 -20.8318 15.3532 14.5161</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-7101.8063 -1939.9634 -664.9180 -499.3836 377.5207 -578.0726 127.2230 378.6900 138.9588 -1502.7408 -1623.7580 -486.2033 146.3591 173.3033 -266.8119</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-973.6107776</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">3.606E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">8.914E-6</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">10.6395278,3.0705685,-13.7100963,1.0177162,6.5662847,1.5158448</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C12H19N1O6)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.3495697 -0.6621748 1.4989641</array>
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               </module>
            </module>
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000001492 0.000000231 -0.000001563</array>
                     </property>
                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">0.000001061 -0.000000429 0.000000337</array>
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">0.000000928 0.000000354 0.000001165</array>
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                        id="a2"
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                        y3="1.35030893"
                        z3="1.4473492"/>
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                        y3="-1.41092684"
                        z3="0.77422579"/>
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                        y3="-1.25293297"
                        z3="-1.51781002"/>
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                        z3="-0.95732203"/>
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                        y3="2.1063897"
                        z3="-1.81290484"/>
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                        y3="2.03289562"
                        z3="0.02415472"/>
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                        y3="1.0140316"
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                        y3="-3.15254528"
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                        y3="-3.80046952"
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                        x3="-6.24954381"
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                        z3="0.59288816"/>
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                        id="a38"
                        x3="-6.44865846"
                        y3="-0.51261866"
                        z3="2.05659055"/>
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               <bondArray>
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                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a26" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a16 a32" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
                  <bond atomRefs2="a16 a31" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a28" order="S"/>
                  <bond atomRefs2="a17 a29" order="S"/>
                  <bond atomRefs2="a18 a35" order="S"/>
                  <bond atomRefs2="a18 a33" order="S"/>
                  <bond atomRefs2="a18 a34" order="S"/>
                  <bond atomRefs2="a19 a36" order="S"/>
                  <bond atomRefs2="a19 a38" order="S"/>
                  <bond atomRefs2="a19 a37" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">254.13149999999985</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C12H19NO6/c1-4-18-10(16)7-6-9(15)11(13-8(3)14)12(17)19-5-2/h11,13H,4-7H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,18,16,17,15,9,11,14,10,13,8,12,7,6,2,5,4,3,1/CRV:8.3,9.3,10.3,12.3,14.1,15.1,16.1,17.1/rA:38OO1OO1O1O1NCCC3CC3C3C3CCCCCHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;;s2s8s9;s9;s1s4s8;s3s5s11;s6s7;s1;s14;s3;s15;s17;s8;s9;s9;s11;s11;s7;s15;s15;s17;s17;s16;s16;s16;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2035</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000253194</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">15-Feb-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">108</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C12H19NO6)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
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                        id="a3"
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                        z3="0.77423"/>
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                        x3="2.1034"
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                        x3="-3.43052"
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                        x3="3.37437"
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                  <atom elementType="H"
                        id="a35"
                        x3="3.90485"
                        y3="-3.80047"
                        z3="0.92023"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-7.5841"
                        y3="-0.67697"
                        z3="0.68298"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-6.24954"
                        y3="0.50968"
                        z3="0.59289"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-6.44866"
                        y3="-0.51262"
                        z3="2.05659"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a26" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a16 a32" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
                  <bond atomRefs2="a16 a31" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a28" order="S"/>
                  <bond atomRefs2="a17 a29" order="S"/>
                  <bond atomRefs2="a18 a35" order="S"/>
                  <bond atomRefs2="a18 a33" order="S"/>
                  <bond atomRefs2="a18 a34" order="S"/>
                  <bond atomRefs2="a19 a36" order="S"/>
                  <bond atomRefs2="a19 a38" order="S"/>
                  <bond atomRefs2="a19 a37" order="S"/>
               </bondArray>
               <formula concise="C12H19NO6"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">254.13149999999985</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/C12H19NO6/c1-4-18-10(16)7-6-9(15)11(13-8(3)14)12(17)19-5-2/h11,13H,4-7H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,18,16,17,15,9,11,14,10,13,8,12,7,6,2,5,4,3,1/CRV:8.3,9.3,10.3,12.3,14.1,15.1,16.1,17.1/rA:38OO1OO1O1O1NCCC3CC3C3C3CCCCCHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;;s2s8s9;s9;s1s4s8;s3s5s11;s6s7;s1;s14;s3;s15;s17;s8;s9;s9;s11;s11;s7;s15;s15;s17;s17;s16;s16;s16;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21281.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=000253194-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000253194</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="38">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="38">16 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="38">15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="38">0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="38">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000109 0.000031 0.110042 0.028025</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">-8.910063e-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">1451.2108861612</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">228</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">532</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">228</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">73</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">73</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="3.17587"
                                 y3="-0.529039"
                                 z3="0.121828">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.105815"
                                 y3="1.350309"
                                 z3="1.447349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-4.218343"
                                 y3="-1.410927"
                                 z3="0.774226">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="1.681093"
                                 y3="-1.252933"
                                 z3="-1.51781">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.835451"
                                 y3="0.10719"
                                 z3="-0.957322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="3.670599"
                                 y3="2.10639"
                                 z3="-1.812905">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="2.268127"
                                 y3="2.032896"
                                 z3="0.024155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.426468"
                                 y3="1.014032"
                                 z3="-0.568353">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.010389"
                                 y3="0.104719"
                                 z3="-0.343703">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.145997"
                                 y3="0.845298"
                                 z3="0.293866">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.048795"
                                 y3="-0.399248"
                                 z3="0.673254">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.103405"
                                 y3="-0.376258"
                                 z3="-0.729128">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.430519"
                                 y3="-0.517802"
                                 z3="0.052024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.374368"
                                 y3="2.520119"
                                 z3="-0.649366">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.924939"
                                 y3="-1.8274"
                                 z3="0.026949">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.193184"
                                 y3="3.568762"
                                 z3="0.091667">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-5.639537"
                                 y3="-1.568366"
                                 z3="0.32472">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.283876"
                                 y3="-2.88556"
                                 z3="0.927182">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-6.528278"
                                 y3="-0.493737"
                                 z3="0.956016">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.133584"
                                 y3="1.290102"
                                 z3="-1.599921">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.510077"
                                 y3="0.81386"
                                 z3="-1.04055">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.62227"
                                 y3="-0.70539"
                                 z3="-0.988908">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.761913"
                                 y3="-1.367406"
                                 z3="1.116587">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.114209"
                                 y3="0.319373"
                                 z3="1.514715">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.038564"
                                 y3="2.306273"
                                 z3="0.984861">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.937132"
                                 y3="-2.142629"
                                 z3="-1.030679">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.940044"
                                 y3="-1.556417"
                                 z3="0.356205">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-5.6648"
                                 y3="-1.516137"
                                 z3="-0.77786">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-5.905412"
                                 y3="-2.581253"
                                 z3="0.666297">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.748249"
                                 y3="3.869203"
                                 z3="1.055479">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="4.30198"
                                 y3="4.460516"
                                 z3="-0.548514">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="5.206825"
                                 y3="3.171448"
                                 z3="0.274843">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="3.21148"
                                 y3="-2.527368"
                                 z3="1.968486">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="2.276546"
                                 y3="-3.152545"
                                 z3="0.566429">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="3.904847"
                                 y3="-3.80047"
                                 z3="0.920225">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-7.5841"
                                 y3="-0.676966"
                                 z3="0.682981">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-6.249544"
                                 y3="0.509684"
                                 z3="0.592888">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-6.448658"
                                 y3="-0.512619"
                                 z3="2.056591">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a16 a31" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a28" order="S"/>
                           <bond atomRefs2="a17 a29" order="S"/>
                           <bond atomRefs2="a18 a35" order="S"/>
                           <bond atomRefs2="a18 a33" order="S"/>
                           <bond atomRefs2="a18 a34" order="S"/>
                           <bond atomRefs2="a19 a36" order="S"/>
                           <bond atomRefs2="a19 a38" order="S"/>
                           <bond atomRefs2="a19 a37" order="S"/>
                        </bondArray>
                        <formula concise="C12H19NO6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">254.13149999999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H19NO6/c1-4-18-10(16)7-6-9(15)11(13-8(3)14)12(17)19-5-2/h11,13H,4-7H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,18,16,17,15,9,11,14,10,13,8,12,7,6,2,5,4,3,1/CRV:8.3,9.3,10.3,12.3,14.1,15.1,16.1,17.1/rA:38OO1OO1O1O1NCCC3CC3C3C3CCCCCHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;;s2s8s9;s9;s1s4s8;s3s5s11;s6s7;s1;s14;s3;s15;s17;s8;s9;s9;s11;s11;s7;s15;s15;s17;s17;s16;s16;s16;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="741">0.000000 3.835908 0.000000 7.475141 5.174540 0.000000 2.333837 4.248592 6.331014 0.000000 7.122357 4.781356 2.334426 5.709320 0.000000 3.306574 4.889642 9.016661 3.915388 7.814705 0.000000 2.719752 2.677125 7.382196 3.676811 6.474975 2.312384 0.000000 2.432658 2.433159 6.288627 2.470917 5.353639 2.788957 1.448288 0.000000 4.259476 2.450566 3.719935 3.235092 2.890936 5.298763 3.821237 2.610668 0.000000 3.331446 1.259831 4.936472 3.168795 4.238184 4.295539 2.446747 1.552900 1.513995 0.000000 5.255287 2.881409 2.395961 4.409263 2.471315 6.720913 4.997246 3.951759 1.538334 2.551459 0.000000 1.377552 3.421761 6.579902 1.252568 5.962869 3.129570 2.529544 1.554670 3.174209 2.523918 4.382690 0.000000 6.606767 4.235850 1.392808 5.397534 1.254338 7.796808 6.243509 5.130468 2.530052 3.835101 1.519586 5.590577 0.000000 3.151429 4.055627 8.667698 4.225789 7.609110 1.269940 1.383758 2.463570 5.015345 3.757272 6.299423 3.163970 7.485145 0.000000 1.501948 5.167309 8.188096 2.784086 8.058231 4.350225 4.200824 3.830206 5.312996 4.636266 6.175988 2.448561 7.471174 4.434124 0.000000 4.222299 4.844171 9.798825 5.670076 8.805784 2.457442 2.463592 3.823217 6.266284 4.882403 7.419275 4.539170 8.649996 1.522906 5.403213 0.000000 8.878782 6.541256 1.498878 7.555530 2.775941 10.234838 8.694284 7.575935 4.967395 6.268902 3.792327 7.904737 2.461262 9.945604 9.572615 11.096252 0.000000 2.492680 5.321018 7.647302 3.348488 7.949385 5.707644 5.102785 4.570931 5.384945 4.915961 5.889279 3.230088 7.173234 5.631612 1.530060 6.571392 9.040202 0.000000 9.740000 6.903123 2.492004 8.607553 3.357572 10.883229 9.199401 8.238632 5.700396 6.839401 4.489393 8.795423 3.227056 10.474874 10.578826 11.497858 1.530759 10.099506 0.000000 3.231815 3.216487 6.447888 2.602602 5.148157 2.673599 2.115787 1.107307 2.753150 2.181653 4.260137 2.115559 5.179621 2.727198 4.489676 4.173118 7.599359 5.333494 8.271579 0.000000 5.011247 3.014718 3.946871 3.831837 2.431805 5.395050 4.110288 2.980996 1.112729 2.127025 2.167711 3.817148 2.579756 5.188656 6.136384 6.434173 4.958972 6.367076 5.556836 2.743838 0.000000 3.961149 3.269764 4.066714 2.425906 3.314486 5.197480 4.108394 2.707509 1.105985 2.154153 2.211669 2.757738 3.000832 5.147068 4.792492 6.528753 5.257691 4.866469 6.221612 2.727334 1.760394 0.000000 5.106281 3.314180 2.480555 4.336755 3.282543 7.082469 5.384857 4.321579 2.205536 3.035301 1.102803 4.396558 2.153919 6.679283 5.808545 7.802525 3.962752 5.272632 4.848434 4.777622 3.078081 2.483981 0.000000 5.535781 2.448647 2.823055 5.106141 3.019712 6.908726 4.935869 4.166307 2.172145 2.622137 1.108491 4.827733 2.138457 6.296905 6.579771 7.236491 4.172240 6.305245 4.522974 4.603415 2.671867 3.089361 1.768571 0.000000 3.174474 2.205285 7.280854 4.365672 6.565980 3.245148 1.024885 2.111166 3.988488 2.488721 4.911563 3.184012 6.225468 2.121509 4.643626 2.652180 8.625651 5.339406 9.012861 2.921077 4.349993 4.477267 5.287428 4.634009 0.000000 2.124021 5.746323 8.384798 2.473574 8.091978 4.328635 4.618794 4.059764 5.477269 5.005480 6.463288 2.563894 7.621981 4.712040 1.103673 5.826252 9.689142 2.193607 10.779175 4.468508 6.197823 4.780748 6.139286 7.011363 5.240200 0.000000 2.054933 5.745383 9.169076 3.771577 9.027860 4.442149 4.486933 4.450532 6.217467 5.362370 7.091081 3.258411 8.440235 4.481145 1.101036 5.186062 10.579635 2.198983 11.533060 5.139867 7.012360 5.785578 6.747602 7.390752 4.871773 1.809122 0.000000 8.940987 6.816749 2.124212 7.387757 2.452328 10.066961 8.727554 7.532047 4.947647 6.363202 4.053229 7.851542 2.584065 9.900224 9.628484 11.126191 1.104105 9.212019 2.190256 7.400594 4.770704 5.111650 4.340919 4.607786 8.778372 9.625669 10.665385 0.000000 9.326184 7.225100 2.056092 8.005612 3.761463 10.946252 9.407946 8.258747 5.674134 6.964159 4.431105 8.423204 3.280283 10.670955 9.879922 11.837843 1.101501 9.198026 2.197640 8.346892 5.810257 5.845524 4.341056 4.848367 9.332532 9.997389 10.898182 1.810513 0.000000 4.532533 4.445865 9.561666 6.093540 8.701529 3.367665 2.574182 4.022375 6.226852 4.764481 7.209125 4.890222 8.472747 2.205972 5.791406 1.103252 10.873440 6.771922 11.164773 4.532040 6.432608 6.648899 7.601822 6.868814 2.317490 6.366306 5.598813 10.998569 11.616928 0.000000 5.158793 5.591481 10.431653 6.360195 9.237768 2.745767 3.218361 4.488565 6.872858 5.572396 8.089646 5.316083 9.216064 2.153085 6.325441 1.103129 11.659490 7.561683 12.004279 4.603880 6.878968 7.150438 8.573683 7.910339 3.480669 6.630771 6.117935 11.623669 12.460061 1.796959 0.000000 4.223955 5.541807 10.491965 5.934605 9.626560 2.802326 3.161501 4.433568 6.959970 5.569858 8.096457 4.819273 9.394888 2.153205 5.166543 1.104029 11.836887 6.388319 12.313010 4.862663 7.239147 7.113739 8.359009 7.954191 3.360139 5.617466 4.736085 11.885868 12.519130 1.795466 1.777177 0.000000 2.721164 4.995310 7.607560 4.015038 8.072204 5.998452 5.046419 4.707795 5.486190 4.855555 5.820396 3.623841 7.199120 5.688304 2.183700 6.453603 9.053295 1.103565 10.001182 5.623545 6.520062 5.173338 5.177440 6.055808 5.070240 3.109596 2.555412 9.346301 9.209578 6.483658 7.506997 6.271071 0.000000 2.808779 5.075804 6.727555 2.882211 7.092545 5.938098 5.213725 4.401219 4.716148 4.538312 5.128414 3.068585 6.306907 5.904446 2.182716 7.005346 8.076659 1.102786 9.205757 5.073120 5.714303 4.100095 4.449556 5.677340 5.480001 2.515597 3.112240 8.218876 8.202487 7.190968 7.956392 6.975991 1.797418 0.000000 3.445447 6.421918 8.468615 4.168818 8.871708 6.512746 6.124537 5.615840 6.403715 6.008697 6.861134 4.206042 8.083148 6.534131 2.165953 7.421269 9.819989 1.105764 10.944673 6.320202 7.379572 5.806815 6.170132 7.318166 6.385883 2.560372 2.534862 9.983978 9.888991 7.672464 8.399928 7.121749 1.788966 1.787832 0.000000 10.775608 7.989299 3.446062 9.540389 4.166277 11.859375 10.239325 9.252872 6.699163 7.888162 5.542276 9.794500 4.204245 11.492803 11.584984 12.533167 2.168933 11.092810 1.105840 9.223829 6.487440 7.159825 5.878995 5.621760 10.079013 11.739829 12.559236 2.553816 2.538618 12.215913 13.007275 13.363556 11.028194 10.167321 11.908336 0.000000 9.494170 6.467406 2.801322 8.393859 2.897067 10.331822 8.671468 7.779718 5.337597 6.411318 4.298710 8.503198 3.048797 9.909830 10.454777 10.893106 2.182273 10.125489 1.102909 7.741320 5.022269 5.970318 4.892500 4.241106 8.489647 10.650779 11.381198 2.514921 3.110901 10.557283 11.324598 11.765820 10.031298 9.279377 11.036133 1.788098 0.000000 9.817083 6.841257 2.725018 8.911636 4.036915 11.145922 9.305524 8.440296 5.976394 6.959929 4.613596 8.995366 3.623186 10.630689 10.651742 11.565786 2.183725 10.081103 1.103613 8.608733 5.978412 6.577159 4.855908 4.446717 9.007091 10.956861 11.562152 3.107345 2.550937 11.143586 12.128267 12.353026 9.868396 9.236827 10.922287 1.789705 1.796434 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C12H19NO6</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="2.860797"
                                 y3="1.240312"
                                 z3="-0.279337">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.119068"
                                 y3="-1.108331"
                                 z3="-1.575867">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-4.590643"
                                 y3="0.649679"
                                 z3="-0.349534">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="1.397327"
                                 y3="1.506672"
                                 z3="1.519024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.771406"
                                 y3="-0.896639"
                                 z3="1.195553">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="4.026166"
                                 y3="-1.390065"
                                 z3="1.350531">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="2.486064"
                                 y3="-1.451863"
                                 z3="-0.373239">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.513827"
                                 y3="-0.678201"
                                 z3="0.370899">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.064341"
                                 y3="-0.268493"
                                 z3="0.398846">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.156795"
                                 y3="-0.702886"
                                 z3="-0.383657">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.263943"
                                 y3="0.09593"
                                 z3="-0.49257">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.915359"
                                 y3="0.802601"
                                 z3="0.621888">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.584285"
                                 y3="-0.121016"
                                 z3="0.22769">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.719528"
                                 y3="-1.757739"
                                 z3="0.174293">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.345278"
                                 y3="2.651562"
                                 z3="-0.107584">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.662718"
                                 y3="-2.552818"
                                 z3="-0.718727">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-5.971739"
                                 y3="0.476838"
                                 z3="0.206644">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.434743"
                                 y3="3.627855"
                                 z3="-0.855154">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-6.682103"
                                 y3="-0.700206"
                                 z3="-0.466538">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.36944"
                                 y3="-1.092459"
                                 z3="1.387594">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.353963"
                                 y3="-1.119647"
                                 z3="1.054452">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.789807"
                                 y3="0.547452"
                                 z3="1.093157">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.21163"
                                 y3="1.135493"
                                 z3="-0.856916">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.257876"
                                 y3="-0.548849"
                                 z3="-1.394221">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.234146"
                                 y3="-1.685822"
                                 z3="-1.338739">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.384853"
                                 y3="2.874093"
                                 z3="0.972698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.362216"
                                 y3="2.621036"
                                 z3="-0.528518">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-5.892699"
                                 y3="0.329546"
                                 z3="1.298023">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-6.459536"
                                 y3="1.439118"
                                 z3="-0.015561">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.205479"
                                 y3="-2.856757"
                                 z3="-1.675659">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="4.998571"
                                 y3="-3.453592"
                                 z3="-0.177709">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="5.559218"
                                 y3="-1.943754"
                                 z3="-0.928988">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="2.346191"
                                 y3="3.349808"
                                 z3="-1.91944">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="1.428855"
                                 y3="3.653458"
                                 z3="-0.403854">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="2.862031"
                                 y3="4.646223"
                                 z3="-0.799791">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-7.726326"
                                 y3="-0.758927"
                                 z3="-0.107329">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-6.18178"
                                 y3="-1.652417"
                                 z3="-0.222859">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-6.701321"
                                 y3="-0.574549"
                                 z3="-1.562805">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a16 a31" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a28" order="S"/>
                           <bond atomRefs2="a17 a29" order="S"/>
                           <bond atomRefs2="a18 a35" order="S"/>
                           <bond atomRefs2="a18 a33" order="S"/>
                           <bond atomRefs2="a18 a34" order="S"/>
                           <bond atomRefs2="a19 a36" order="S"/>
                           <bond atomRefs2="a19 a38" order="S"/>
                           <bond atomRefs2="a19 a37" order="S"/>
                        </bondArray>
                        <formula concise="C12H19NO6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">254.13149999999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H19NO6/c1-4-18-10(16)7-6-9(15)11(13-8(3)14)12(17)19-5-2/h11,13H,4-7H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,18,16,17,15,9,11,14,10,13,8,12,7,6,2,5,4,3,1/CRV:8.3,9.3,10.3,12.3,14.1,15.1,16.1,17.1/rA:38OO1OO1O1O1NCCC3CC3C3C3CCCCCHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;;s2s8s9;s9;s1s4s8;s3s5s11;s6s7;s1;s14;s3;s15;s17;s8;s9;s9;s11;s11;s7;s15;s15;s17;s17;s16;s16;s16;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6058769 0.1436041 0.1270769</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 11628 NPrTT= 59109 LenC2= 9609 LenP2D= 29879.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 228 RedAO= T EigKep= 2.43D-03 NBF= 228</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 219 219 219 219 219 MxSgAt= 38 MxSgA2= 38.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-973.084862029521</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-973.107567281805</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.022705252285</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-972.641866378028</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.465700903777</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-973.197885758325</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.556019380297</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-973.464100645416</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.266214887091</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-973.430330083358</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.033770562058</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-973.565409082509</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.135078999151</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-973.607091770512</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.041682688003</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-973.610339227698</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003247457186</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-973.610666877152</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000327649454</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-973.610679084920</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000012207768</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-973.610681501563</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002416643</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-973.610749816137</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000068314574</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-973.610748928772</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000887365</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-973.610750136569</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001207797</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-973.610750128782</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000007787</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-973.610750154867</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000026085</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-973.610750156296</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001429</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-973.610750156602</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000306</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-973.610750156622</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000020</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">-973.610750157</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">20</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.691532812946e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.180981404254e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.787006486642e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=346956745.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      177694 IEndB=      177694 NGot=   939524096 MDV=   598571732</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   598571732 LenY=   598519307</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  26106 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    38.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     39 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=11111111111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 939523484 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Keep J ints in memory in canonical form, NReq=346790315.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 1 NMatS0= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">114 vectors produced by pass 0 Test12= 1.13D-14 1.00D-09 XBig12= 2.08D+02 4.68D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 114 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">114 vectors produced by pass 1 Test12= 1.13D-14 1.00D-09 XBig12= 1.61D+02 3.18D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">114 vectors produced by pass 2 Test12= 1.13D-14 1.00D-09 XBig12= 2.78D-01 3.65D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">114 vectors produced by pass 3 Test12= 1.13D-14 1.00D-09 XBig12= 1.41D-04 1.07D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">71 vectors produced by pass 4 Test12= 1.13D-14 1.00D-09 XBig12= 8.92D-09 8.31D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">4 vectors produced by pass 5 Test12= 1.13D-14 1.00D-09 XBig12= 7.99D-13 6.32D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">1 vectors produced by pass 6 Test12= 1.13D-14 1.00D-09 XBig12= 2.48D-16 1.15D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.07D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 532 with 117 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 158.50 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">199.374 -5.937 142.291 -1.667 2.507 133.832</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">266.940 -9.706 225.278 -1.525 10.314 289.698</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">PT2502.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-02-15T09:03:37.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="73">-18.81933 -18.81040 -18.79071 -18.77437 -18.76680 -18.73064 -14.03121 -10.04536 -10.03544 -10.02223 -10.00309 -9.97664 -9.96591 -9.96085 -9.92400 -9.92385 -9.90255 -9.90250 -9.89826 -1.02346 -1.01194 -0.98824 -0.94705 -0.94462 -0.93520 -0.85357 -0.74862 -0.72510 -0.70781 -0.69829 -0.66450 -0.63481 -0.60278 -0.58214 -0.55383 -0.51757 -0.51043 -0.49769 -0.48393 -0.46992 -0.45250 -0.44788 -0.43265 -0.42732 -0.41747 -0.41575 -0.41144 -0.40477 -0.40166 -0.39254 -0.38490 -0.37746 -0.36901 -0.36487 -0.35887 -0.35320 -0.35213 -0.34868 -0.33887 -0.33333 -0.33114 -0.32677 -0.31536 -0.31266 -0.30427 -0.29795 -0.26862 -0.26200 -0.25143 -0.24095 -0.23531 -0.21892 -0.20206</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="155">-0.09818 -0.05131 -0.05011 -0.02294 0.03489 0.04687 0.06588 0.07672 0.08542 0.09255 0.09866 0.10012 0.10468 0.10849 0.11888 0.13062 0.13552 0.14026 0.14450 0.15013 0.15121 0.15453 0.15967 0.16306 0.16501 0.16861 0.17187 0.17490 0.17829 0.18299 0.18938 0.19161 0.19611 0.20129 0.21211 0.21790 0.23130 0.24331 0.24473 0.25052 0.25466 0.25802 0.26270 0.26649 0.26958 0.27628 0.27917 0.29435 0.29622 0.30306 0.30913 0.31428 0.32592 0.33875 0.34121 0.35705 0.36100 0.37437 0.37806 0.38571 0.39283 0.40778 0.41850 0.43571 0.44486 0.45052 0.45591 0.46719 0.46822 0.48426 0.50130 0.50605 0.51044 0.51936 0.53680 0.54474 0.57152 0.58172 0.59668 0.62993 0.64627 0.67249 0.70092 0.70389 0.71400 0.72262 0.76634 0.78192 0.79172 0.79977 0.80628 0.81561 0.82195 0.84166 0.84654 0.84869 0.86010 0.87258 0.88002 0.88869 0.91223 0.92199 0.93052 0.95740 0.97259 0.99044 0.99888 1.00728 1.02797 1.03802 1.05191 1.05991 1.06520 1.07449 1.08061 1.08720 1.09330 1.11045 1.11755 1.12585 1.15157 1.17592 1.20996 1.21917 1.23289 1.27710 1.29288 1.32861 1.41359 1.49289 1.62915 1.65811 1.66664 1.69557 1.72456 1.76415 22.34114 22.40247 22.41258 22.47771 22.48131 22.51192 22.59783 22.60370 22.60794 22.60978 22.61270 22.66111 31.49558 41.49327 41.50052 41.50704 41.53857 41.54870 41.55942</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="38">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="38">O O O O O O N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="38">-0.245673 -0.211320 -0.262788 -0.244936 -0.249959 -0.271472 -0.399648 -0.239671 -0.525749 0.157335 -0.513199 0.292715 0.256472 0.261948 -0.260973 -0.775427 -0.262872 -0.663646 -0.663241 0.312708 0.283866 0.295499 0.257143 0.277310 0.341081 0.242518 0.229135 0.235811 0.225557 0.218394 0.253954 0.252167 0.230669 0.246438 0.222653 0.219365 0.249159 0.228676</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="19">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="19">O O O O O O N C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="19">-0.245673 -0.211320 -0.262788 -0.244936 -0.249959 -0.271472 -0.058567 0.073037 0.053616 0.157335 0.021255 0.292715 0.256472 0.261948 0.210680 -0.050911 0.198496 0.036114 0.033959</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-5.98771170e-01 6.98576659e-01 -1.40045442e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.99373534e+02 -5.93747164e+00 1.42290558e+02 -1.66659166e+00 2.50662818e+00 1.33831846e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-4.5163 -1.6376 -0.0010 -0.0010 0.0001 4.8139 13.9450 23.6529 25.3151</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="108">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="108">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="108">13.4957 23.5734 25.2178 39.7158 45.0519 58.0476 69.3053 76.7625 81.9488 87.6867 94.7120 97.4762 124.7762 138.3222 179.0748 184.8930 203.2059 213.4673 247.2197 265.0396 299.9675 310.4420 328.1433 359.7906 385.1882 411.2953 464.3531 492.2214 498.7478 564.1834 578.9821 610.7035 634.2861 640.4448 655.1499 696.7302 716.5633 757.6266 789.0782 795.2670 815.8174 818.8146 872.8529 891.6049 919.3333 967.9394 987.4515 1005.7856 1013.8153 1018.7299 1040.5821 1043.7551 1094.6234 1095.6322 1106.3727 1131.8346 1136.0854 1153.0960 1157.0993 1160.6983 1180.9906 1235.3582 1239.5470 1259.6213 1275.8615 1279.0076 1313.0250 1323.6320 1356.0424 1357.5008 1375.3315 1388.0733 1391.2412 1391.8054 1441.6459 1450.2678 1451.2327 1457.0779 1458.1497 1461.7943 1463.5510 1463.8677 1480.8518 1484.3769 1484.5504 1605.2525 1620.8244 1629.8933 1636.4937 2958.3368 2993.4438 2994.3069 2998.4898 2998.7744 3013.6428 3031.3338 3035.8769 3036.8892 3078.8099 3088.9166 3089.5122 3094.0703 3096.9256 3097.8758 3105.7021 3120.4714 3124.8325 3504.9464</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="108">4.4046 4.4203 3.5933 4.2344 3.6969 4.3074 5.3571 2.8582 2.0162 2.4065 3.8199 2.8072 2.5962 4.7439 4.6255 2.5830 1.5888 1.5796 2.5003 2.2494 7.1547 3.1242 3.7543 3.8685 3.7540 3.6845 3.6056 3.0529 3.9068 3.1978 3.3054 4.9200 2.7995 3.1402 1.7104 3.7489 3.6881 2.4136 2.2586 1.7381 1.5151 1.7921 4.0342 3.7568 3.5957 2.4423 2.0535 2.7361 2.9652 2.3969 3.3593 1.6649 2.2204 2.1782 2.4948 1.9131 3.8385 1.9746 1.6892 1.9501 1.6997 1.8745 1.3245 1.7007 1.1328 1.1180 1.3425 1.5094 1.2824 1.3432 1.8717 1.2327 1.2353 1.2314 1.0972 1.0838 1.0815 1.0912 1.1037 1.2096 1.0431 1.0457 1.8056 1.0556 1.0530 8.0512 8.6260 7.6938 8.2741 1.0669 1.0360 1.0361 1.0646 1.0365 1.0828 1.0596 1.0904 1.0602 1.0955 1.0974 1.0972 1.1031 1.1026 1.0986 1.1004 1.1065 1.1072 1.0780</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="108">0.0005 0.0014 0.0013 0.0039 0.0044 0.0086 0.0152 0.0099 0.0080 0.0109 0.0202 0.0157 0.0238 0.0535 0.0874 0.0520 0.0387 0.0424 0.0900 0.0931 0.3793 0.1774 0.2382 0.2950 0.3282 0.3672 0.4581 0.4358 0.5726 0.5997 0.6528 1.0811 0.6636 0.7589 0.4325 1.0722 1.1157 0.8163 0.8286 0.6477 0.5941 0.7079 1.8109 1.7596 1.7905 1.3482 1.1797 1.6308 1.7956 1.4656 2.1432 1.0687 1.5675 1.5405 1.7992 1.4439 2.9190 1.5469 1.3325 1.5479 1.3968 1.6854 1.1991 1.5898 1.0864 1.0776 1.3637 1.5581 1.3894 1.4583 2.0859 1.3994 1.4087 1.4055 1.3435 1.3431 1.3420 1.3650 1.3826 1.5228 1.3164 1.3203 2.3329 1.3704 1.3673 12.2236 13.3516 12.0422 13.0557 5.5015 5.4697 5.4731 5.6395 5.4917 5.7942 5.7365 5.9213 5.7607 6.1182 6.1692 6.1704 6.2218 6.2307 6.2115 6.2536 6.3479 6.3699 7.8022</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="108">0.0740 1.4778 0.4837 0.4243 2.5257 0.4034 2.2895 3.9058 5.6439 0.6454 7.7113 0.9110 3.1067 5.4367 9.4324 0.9177 3.3099 20.3510 0.9642 6.0370 0.9660 14.3189 27.4316 1.7941 10.6786 2.9925 18.6081 8.7048 31.5541 5.9137 13.1124 8.5860 4.5918 41.4744 54.8818 15.4638 8.6997 7.2267 6.6362 10.0987 9.0777 7.8619 10.5441 14.2535 6.1758 4.2152 3.0628 61.4821 53.4873 48.7613 7.3165 7.6372 82.2223 25.1360 40.6827 84.3554 524.5422 45.2987 23.9980 60.1919 20.2909 51.1535 67.3794 25.1764 6.6989 3.9375 6.0888 172.1479 3.0631 25.9522 8.3580 67.6847 22.4027 23.3337 37.3287 37.3251 75.7805 6.3326 13.1784 136.6993 14.1662 14.4124 213.8673 14.8207 10.5775 263.7232 174.9435 16.8419 125.3405 33.1866 19.4377 15.1321 25.7935 8.2142 9.4531 28.9246 6.2452 21.6707 4.7714 35.3750 32.4748 1.0568 2.7167 11.7760 15.6324 32.1186 25.8252 72.7806</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="38">8 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="12312">0.07 0.00 0.02 -0.04 0.12 -0.01 -0.07 -0.06 -0.02 0.05 0.06 -0.01 0.03 0.05 0.04 -0.06 -0.08 0.00 -0.05 0.02 -0.01 -0.02 0.06 -0.01 -0.01 0.13 0.01 -0.03 0.11 0.00 -0.03 0.11 0.02 0.03 0.04 0.00 -0.02 0.03 0.02 -0.07 -0.05 -0.01 0.13 -0.02 0.02 -0.10 -0.08 -0.01 -0.07 -0.16 -0.03 0.20 0.01 -0.01 0.05 -0.26 0.01 -0.04 0.06 -0.01 0.00 0.15 0.03 0.01 0.14 -0.02 -0.07 0.12 0.05 0.00 0.14 0.00 -0.06 0.04 -0.01 0.11 -0.02 0.02 0.14 -0.07 0.05 -0.07 -0.10 -0.03 -0.15 -0.21 -0.09 -0.12 -0.07 -0.01 -0.13 -0.09 -0.01 -0.09 -0.11 -0.02 0.22 0.01 -0.01 0.19 0.06 -0.04 0.24 -0.01 0.00 0.05 -0.33 0.00 0.13 -0.20 0.06 0.05 -0.31 0.00 -0.06 -0.02 -0.04 -0.03 -0.07 0.05 0.01 -0.01 -0.13 0.09 -0.07 0.09 0.00 0.23 0.11 0.07 0.07 -0.08 -0.01 -0.04 0.00 0.00 -0.04 0.02 0.01 0.03 0.02 -0.01 -0.03 0.04 0.02 0.03 0.01 0.02 -0.05 0.03 0.01 0.10 0.01 0.02 0.01 -0.05 -0.04 -0.03 -0.03 0.00 0.00 -0.06 -0.01 0.02 -0.16 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