<?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-KIMIK2073</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000253340</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="0.25473"
                        y3="1.98508"
                        z3="1.09925"/>
                  <atom elementType="O"
                        id="a2"
                        x3="3.61316"
                        y3="0.58014"
                        z3="0.52872"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-3.52644"
                        y3="0.10408"
                        z3="0.04812"/>
                  <atom elementType="O"
                        id="a4"
                        x3="2.58455"
                        y3="1.05735"
                        z3="-1.43001"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-2.48845"
                        y3="2.1090"
                        z3="-0.0462"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-0.0275"
                        y3="-1.96217"
                        z3="0.74934"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.11747"
                        y3="-1.44796"
                        z3="-0.08264"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.21167"
                        y3="-1.33363"
                        z3="0.06204"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.34092"
                        y3="0.00806"
                        z3="0.41808"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.21914"
                        y3="0.12349"
                        z3="0.59472"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.62624"
                        y3="-1.47597"
                        z3="-1.55718"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.91025"
                        y3="-1.39386"
                        z3="-1.46144"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.08236"
                        y3="0.87946"
                        z3="0.20256"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.09576"
                        y3="-3.44675"
                        z3="0.80315"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.52108"
                        y3="0.62124"
                        z3="-0.3039"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.42379"
                        y3="0.91669"
                        z3="0.16015"/>
                  <atom elementType="C"
                        id="a17"
                        x3="4.84804"
                        y3="1.15659"
                        z3="0.02385"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-4.77825"
                        y3="0.75116"
                        z3="-0.31253"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.04025"
                        y3="-2.04622"
                        z3="0.0702"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-2.16695"
                        y3="-1.83841"
                        z3="0.32361"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.55495"
                        y3="-0.02038"
                        z3="1.52557"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.24559"
                        y3="0.07169"
                        z3="1.72392"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.95081"
                        y3="-2.40022"
                        z3="-2.06005"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.04929"
                        y3="-0.64327"
                        z3="-2.14916"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.31167"
                        y3="-0.5210"
                        z3="-1.99885"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.38892"
                        y3="-2.27613"
                        z3="-1.91624"/>
                  <atom elementType="H"
                        id="a27"
                        x3="0.02566"
                        y3="1.26485"
                        z3="-0.84176"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-0.1757"
                        y3="-3.94632"
                        z3="-0.17358"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-0.96373"
                        y3="-3.73978"
                        z3="1.4172"/>
                  <atom elementType="H"
                        id="a30"
                        x3="0.80417"
                        y3="-3.82482"
                        z3="1.31663"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-0.42411"
                        y3="2.68052"
                        z3="0.90936"/>
                  <atom elementType="H"
                        id="a32"
                        x3="5.59346"
                        y3="0.79358"
                        z3="0.73874"/>
                  <atom elementType="H"
                        id="a33"
                        x3="4.75773"
                        y3="2.24726"
                        z3="0.04729"/>
                  <atom elementType="H"
                        id="a34"
                        x3="5.04561"
                        y3="0.80464"
                        z3="-0.99377"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-5.46682"
                        y3="-0.09583"
                        z3="-0.39764"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-4.66014"
                        y3="1.28416"
                        z3="-1.2614"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-5.0720"
                        y3="1.44118"
                        z3="0.48473"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a31" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a17 a32" order="S"/>
                  <bond atomRefs2="a17 a34" order="S"/>
                  <bond atomRefs2="a17 a33" order="S"/>
                  <bond atomRefs2="a18 a35" order="S"/>
                  <bond atomRefs2="a18 a36" order="S"/>
                  <bond atomRefs2="a18 a37" order="S"/>
               </bondArray>
               <formula concise="C12H19NO5"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">238.13209999999987</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/C12H19NO5/c1-13-6-4-5-7(13)9(12(16)18-3)10(14)8(6)11(15)17-2/h6-10,14H,4-5H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,17,18,11,12,7,8,9,10,13,15,16,6,1,4,5,2,3/E:(2,3)(4,5)(6,7)(8,9)(11,12)(15,16)(17,18)/CRV:11.3,12.3,15.1,16.1/rA:37OOOO1O1NCCCCCCCCC3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s8;s7;s8s11;s1s9s10;s6;s2s4s9;s3s5s10;s2;s3;s7;s8;s9;s10;s11;s11;s12;s12;s13;s14;s14;s14;s1;s17;s17;s17;s18;s18;s18;/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-28462.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=000253340.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000253340</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="37">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="37">16 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="37">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="37">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="37">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="38">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="38">1 1 2 2 3 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 14 14 14 17 17 17 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="38">13 31 15 17 16 18 15 16 7 8 14 9 11 19 10 12 20 13 15 21 13 16 22 12 23 24 25 26 27 28 29 30 32 33 34 35 36 37</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="38">1.4339 0.9902 1.3739 1.4533 1.3743 1.4546 1.2093 1.2118 1.5058 1.5066 1.4871 1.5558 1.5545 1.1103 1.5515 1.5542 1.1117 1.5459 1.5133 1.1283 1.5554 1.5064 1.1307 1.5417 1.1011 1.1058 1.1008 1.102 1.1146 1.1 1.1029 1.1029 1.0948 1.0947 1.0947 1.0949 1.0947 1.0945</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="38">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="72">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="72">13 15 16 7 7 8 6 6 6 9 9 11 6 6 6 10 10 12 7 7 7 13 13 15 8 8 8 13 13 16 7 7 7 12 12 23 8 8 8 11 11 25 1 1 1 9 9 10 6 6 6 28 28 29 2 2 4 3 3 5 2 2 2 32 32 33 3 3 3 35 35 36</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="72">1 2 3 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="72">31 17 18 8 14 14 9 11 19 11 19 19 10 12 20 12 20 20 13 15 21 15 21 21 13 16 22 16 22 22 12 23 24 23 24 24 11 25 26 25 26 26 9 10 27 10 27 27 28 29 30 29 30 30 4 9 9 5 10 10 32 33 34 33 34 34 35 36 37 36 37 37</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="72">109.8276 116.9371 116.5938 101.7199 113.3149 113.3855 104.5342 106.1207 111.8313 111.5634 109.9127 112.5512 103.8265 106.1761 112.2508 111.9557 109.9707 112.316 111.4526 109.7349 108.6355 109.8769 107.7862 109.3026 111.4623 113.5375 107.4564 109.9075 107.0756 107.0685 104.7789 110.8049 111.9223 111.5207 111.9891 105.9509 104.8462 112.1538 110.5688 112.046 111.3861 105.9586 104.4531 108.5226 108.9907 111.8467 111.527 111.2059 115.1248 108.7545 108.7596 108.453 108.482 106.9697 122.2371 108.5812 129.1491 121.6751 110.7192 127.5827 102.7197 108.5214 110.4107 111.8752 112.18 110.8007 102.4956 109.7949 109.3178 112.1558 112.0572 110.6929</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="72">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="106">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="106">31 31 31 17 17 15 15 15 18 18 16 16 16 8 8 8 14 14 14 7 7 7 14 14 14 7 7 7 8 8 8 6 6 6 11 11 11 19 19 19 6 6 6 9 9 9 19 19 19 6 6 6 12 12 12 20 20 20 6 6 6 10 10 10 20 20 20 7 7 7 15 15 15 21 21 21 7 7 13 13 21 21 8 8 8 16 16 16 22 22 22 8 8 13 13 22 22 7 7 7 23 23 23 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="106">1 1 1 2 2 2 2 2 3 3 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 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 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="106">13 13 13 15 15 17 17 17 16 16 18 18 18 7 7 7 7 7 7 8 8 8 8 8 8 14 14 14 14 14 14 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="106">9 10 27 4 9 32 33 34 5 10 35 36 37 9 11 19 9 11 19 10 12 20 10 12 20 28 29 30 28 29 30 13 15 21 13 15 21 13 15 21 12 23 24 12 23 24 12 23 24 13 16 22 13 16 22 13 16 22 11 25 26 11 25 26 11 25 26 1 10 27 1 10 27 1 10 27 2 4 2 4 2 4 1 9 27 1 9 27 1 9 27 3 5 3 5 3 5 8 25 26 8 25 26 8 25 26</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="106">169.6403 -70.9117 50.3362 3.3488 -178.5515 -166.9452 74.471 -47.1478 -0.8263 177.5525 176.5907 57.2306 -64.3787 78.9479 -39.0963 -162.1779 -158.9914 82.9644 -40.1172 -79.3388 38.8456 161.9286 158.6493 -83.1664 39.9167 -57.3726 -179.2728 64.5692 57.9272 -63.973 179.869 -60.6709 177.3864 57.9412 53.5894 -68.3534 172.2015 179.1629 57.2201 -62.225 24.5752 -95.8287 146.1491 -88.6975 150.8986 32.8764 147.2021 26.7981 -91.224 61.7769 -173.45 -55.2478 -52.3371 72.436 -169.3618 -177.9351 -53.162 65.0402 -23.9144 -145.7303 96.2447 88.7436 -33.0723 -151.0973 -146.9563 91.2277 -26.7973 160.3553 43.1759 -82.0692 -77.7841 165.0365 39.7914 41.2363 -75.9431 158.8118 -101.2204 76.7069 135.9007 -46.172 17.8151 -164.2575 -158.6789 -43.9762 81.4461 74.5406 -170.7567 -45.3344 -41.4233 73.2794 -161.2983 32.8057 -148.9354 158.4114 -23.3297 -85.6202 92.6387 -0.3854 121.501 -119.9992 119.5418 -118.5718 -0.072 -121.9155 -0.029 118.4707</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="106">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-06</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">222</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">222</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">37</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 10731 NPrTT= 54391 LenC2= 9802 LenP2D= 32010.</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= 218 RedAO= T EigKep= 1.16D-03 NBF= 218</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218</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 14 out of a maximum of 222</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="105">0.00138 0.00178 0.00361 0.00540 0.00585 0.00710 0.00868 0.01114 0.01455 0.01583 0.02036 0.02051 0.02222 0.02523 0.02813 0.03560 0.03911 0.04102 0.04191 0.04270 0.04631 0.04719 0.04862 0.05044 0.05100 0.05400 0.05462 0.05570 0.05819 0.06019 0.06203 0.06738 0.06811 0.06918 0.06967 0.07167 0.07443 0.08170 0.08586 0.09780 0.10173 0.10179 0.10561 0.10574 0.10899 0.11584 0.12810 0.15192 0.15638 0.15933 0.15986 0.16002 0.16012 0.16020 0.16020 0.16063 0.16234 0.16513 0.17147 0.17530 0.18938 0.23429 0.24376 0.24466 0.24884 0.24985 0.25121 0.25400 0.25647 0.26119 0.26496 0.27209 0.28107 0.28580 0.29234 0.30157 0.30662 0.30998 0.31269 0.32112 0.32446 0.32501 0.32765 0.33105 0.33362 0.33370 0.33471 0.33552 0.33589 0.33739 0.33977 0.34251 0.34270 0.34275 0.34277 0.34285 0.35070 0.37729 0.38103 0.41739 0.47538 0.49534 0.51711 0.83466 0.98574</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.69707205D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00071895 0.00000043</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000028 0.00000001</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="216">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="216">2.76954 1.88179 2.63776 2.80333 2.62616 2.80851 2.36979 2.38087 2.82854 2.82873 2.79983 2.96039 2.96941 2.08489 2.93784 2.96876 2.08054 2.91300 2.87330 2.08340 2.94339 2.87596 2.09768 2.95948 2.08668 2.08476 2.08731 2.08619 2.09729 2.10922 2.08657 2.08665 2.07662 2.08380 2.08479 2.07605 2.08335 2.08357 1.85658 2.01684 2.02259 1.77563 1.98680 1.98887 1.85935 1.83946 1.92168 1.96589 1.90144 1.97181 1.84384 1.83980 1.93103 1.95975 1.91319 1.97087 1.93182 1.93742 1.87352 1.92070 1.90259 1.89657 1.95072 2.00737 1.85844 1.90952 1.86708 1.86268 1.81291 1.92171 1.95086 1.93677 1.96565 1.87653 1.81468 1.95644 1.92300 1.96125 1.94214 1.86762 1.86212 1.94061 1.91015 1.94156 1.90192 1.90666 2.00291 1.90283 1.90282 1.88563 1.88541 1.88065 2.14146 1.93389 2.20700 2.13034 1.96993 2.18255 1.82862 1.91979 1.92699 1.94102 1.94231 1.90435 1.82708 1.92194 1.92121 1.94347 1.94307 1.90609 3.02539 -1.13789 0.97007 0.02819 3.12852 3.13335 1.04570 -1.05695 -0.01982 3.09378 -3.14076 1.05165 -1.05084 1.34431 -0.74795 -2.87961 -2.79156 1.39937 -0.73229 -1.33296 0.74501 2.88099 2.80432 -1.40089 0.73509 -1.00756 -3.12487 1.10947 1.01838 -1.09893 3.13541 -1.07463 3.07029 0.99989 0.93378 -1.20448 3.00831 3.13600 0.99774 -1.07266 0.46084 -1.61396 2.58474 -1.55955 2.64883 0.56435 2.55982 0.48502 -1.59947 1.07165 -3.02059 -0.96143 -0.92494 1.26600 -2.95802 -3.13046 -0.93951 1.11965 -0.45377 -2.57649 1.62893 1.54529 -0.57743 -2.65519 -2.56392 1.59655 -0.48121 2.89402 0.77471 -1.32844 -1.24120 2.92269 0.81954 0.83717 -1.28213 2.89790 -1.68211 1.41631 2.45638 -0.72838 0.37434 -2.81043 -2.85776 -0.78494 1.31542 1.18153 -3.02884 -0.92848 -0.82992 1.24290 -2.93993 0.55241 -2.61817 2.76454 -0.40603 -1.50438 1.60823 -0.00413 2.11539 -2.07374 2.06032 -2.10335 -0.00930 -2.11814 0.00137 2.09543</array>
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                     </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">0.000056 0.000006 0.004585 0.000719</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-3.676192e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="38">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="38">1 1 2 2 3 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 14 14 14 17 17 17 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="38">13 31 15 17 16 18 15 16 7 8 14 9 11 19 10 12 20 13 15 21 13 16 22 12 23 24 25 26 27 28 29 30 32 33 34 35 36 37</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="38">1.4656 0.9958 1.3958 1.4835 1.3897 1.4862 1.254 1.2599 1.4968 1.4969 1.4816 1.5666 1.5713 1.1033 1.5546 1.571 1.101 1.5415 1.5205 1.1025 1.5576 1.5219 1.11 1.5661 1.1042 1.1032 1.1046 1.104 1.1098 1.1162 1.1042 1.1042 1.0989 1.1027 1.1032 1.0986 1.1025 1.1026</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="38">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="72">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="72">13 15 16 7 7 8 6 6 6 9 9 11 6 6 6 10 10 12 7 7 7 13 13 15 8 8 8 13 13 16 7 7 7 12 12 23 8 8 8 11 11 25 1 1 1 9 9 10 6 6 6 28 28 29 2 2 4 3 3 5 2 2 2 32 32 33 3 3 3 35 35 36</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="72">1 2 3 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="72">31 17 18 8 14 14 9 11 19 11 19 19 10 12 20 12 20 20 13 15 21 15 21 21 13 16 22 16 22 22 12 23 24 23 24 24 11 25 26 25 26 26 9 10 27 10 27 27 28 29 30 29 30 30 4 9 9 5 10 10 32 33 34 33 34 34 35 36 37 36 37 37</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="72">106.3744 115.5563 115.8857 101.7358 113.8353 113.9536 106.5326 105.3932 110.104 112.6369 108.9445 112.9763 105.6442 105.4129 110.6399 112.2856 109.6176 112.9228 110.6853 111.0058 107.345 110.048 109.0101 108.6652 111.768 115.0138 106.4809 109.4073 106.9755 106.7236 103.8722 110.1059 111.7759 110.9689 112.6233 107.5172 103.9733 112.0959 110.1799 112.3716 111.2764 107.0069 106.6916 111.1885 109.4436 111.2435 108.9719 109.2433 114.7582 109.024 109.0236 108.0386 108.0262 107.7531 122.6966 110.8038 126.4519 122.0595 112.8684 125.0507 104.7721 109.9958 110.4086 111.2122 111.2861 109.1114 104.6842 110.1189 110.0772 111.3527 111.3298 109.2111</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="72">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="105">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="105">31 31 31 17 17 15 15 15 18 18 16 16 16 8 8 8 14 14 14 7 7 7 14 14 14 7 7 7 8 8 8 6 6 6 11 11 11 19 19 19 6 6 6 9 9 9 19 19 19 6 6 6 12 12 12 20 20 20 6 6 6 10 10 10 20 20 20 7 7 7 15 15 15 21 21 21 7 7 13 13 21 21 8 8 8 16 16 16 22 22 22 8 8 13 13 22 22 7 7 7 23 23 23 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="105">1 1 1 2 2 2 2 2 3 3 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 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 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="105">13 13 13 15 15 17 17 17 16 16 18 18 18 7 7 7 7 7 7 8 8 8 8 8 8 14 14 14 14 14 14 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 12 12 12 12 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="105">9 10 27 4 9 32 33 34 5 10 35 36 37 9 11 19 9 11 19 10 12 20 10 12 20 28 29 30 28 29 30 13 15 21 13 15 21 13 15 21 12 23 24 12 23 24 12 23 24 13 16 22 13 16 22 13 16 22 11 25 26 11 25 26 11 25 26 1 10 27 1 10 27 1 10 27 2 4 2 4 2 4 1 9 27 1 9 27 1 9 27 3 5 3 5 3 5 8 25 26 8 25 26 8 25</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="105">173.3419 -65.1961 55.5809 1.6151 179.2507 179.5276 59.914 -60.559 -1.1355 177.2604 180.0476 60.2554 -60.2085 77.0236 -42.8542 -164.9892 -159.9444 80.1779 -41.9572 -76.3729 42.6859 165.0688 160.6758 -80.2654 42.1176 -57.7287 -179.0419 63.568 58.349 -62.9641 179.6457 -61.5718 175.9149 57.2897 53.5019 -69.0114 172.3634 179.6796 57.1663 -61.4589 26.4041 -92.4733 148.0946 -89.3555 151.7671 32.3349 146.6668 27.7894 -91.6428 61.401 -173.0673 -55.0857 -52.9954 72.5363 -169.4821 -179.3619 -53.8302 64.1513 -25.9991 -147.6221 93.3311 88.5385 -33.0845 -152.1313 -146.9016 91.4754 -27.5714 165.8149 44.3877 -76.114 -71.1152 167.4576 46.9559 47.9665 -73.4607 166.0376 -96.3777 81.1486 140.7405 -41.7332 21.4481 -161.0256 -163.7375 -44.9738 75.3677 67.6966 -173.5396 -53.1981 -47.5511 71.2127 -168.4458 31.6506 -150.0101 158.3967 -23.264 -86.1944 92.1449 -0.2364 121.2029 -118.8166 118.0476 -120.5131 -0.5326 -121.3605 0.0788</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="105">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="0.25473"
                                 y3="1.985081"
                                 z3="1.09925">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.613158"
                                 y3="0.580139"
                                 z3="0.528723">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-3.526443"
                                 y3="0.104084"
                                 z3="0.048118">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="2.584546"
                                 y3="1.057353"
                                 z3="-1.430006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-2.488451"
                                 y3="2.108999"
                                 z3="-0.046204">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-0.027496"
                                 y3="-1.962166"
                                 z3="0.74934">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.11747"
                                 y3="-1.447959"
                                 z3="-0.08264">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.211666"
                                 y3="-1.333634"
                                 z3="0.062039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.340921"
                                 y3="0.008055"
                                 z3="0.418075">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.21914"
                                 y3="0.123485"
                                 z3="0.594719">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.62624"
                                 y3="-1.475966"
                                 z3="-1.557175">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.910246"
                                 y3="-1.393858"
                                 z3="-1.461443">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.08236"
                                 y3="0.879457"
                                 z3="0.202563">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.095755"
                                 y3="-3.44675"
                                 z3="0.80315">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.521082"
                                 y3="0.621239"
                                 z3="-0.303897">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.423794"
                                 y3="0.916693"
                                 z3="0.160152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.848042"
                                 y3="1.156594"
                                 z3="0.023851">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.778252"
                                 y3="0.751157"
                                 z3="-0.31253">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.040251"
                                 y3="-2.046224"
                                 z3="0.070203">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.166954"
                                 y3="-1.838414"
                                 z3="0.323611">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.554949"
                                 y3="-0.020376"
                                 z3="1.525571">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.245588"
                                 y3="0.071691"
                                 z3="1.723923">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.950808"
                                 y3="-2.400217"
                                 z3="-2.060051">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.049293"
                                 y3="-0.643268"
                                 z3="-2.149156">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.311674"
                                 y3="-0.521002"
                                 z3="-1.998852">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.388924"
                                 y3="-2.276134"
                                 z3="-1.916239">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.02566"
                                 y3="1.264853"
                                 z3="-0.84176">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.175695"
                                 y3="-3.946319"
                                 z3="-0.173577">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-0.963732"
                                 y3="-3.739779"
                                 z3="1.417204">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.804167"
                                 y3="-3.824824"
                                 z3="1.316627">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-0.424109"
                                 y3="2.680523"
                                 z3="0.909362">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="5.593462"
                                 y3="0.793576"
                                 z3="0.73874">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.757725"
                                 y3="2.24726"
                                 z3="0.047289">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="5.045612"
                                 y3="0.804642"
                                 z3="-0.993766">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-5.466815"
                                 y3="-0.095834"
                                 z3="-0.397643">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-4.660145"
                                 y3="1.284161"
                                 z3="-1.261396">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-5.071999"
                                 y3="1.44118"
                                 z3="0.484728">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a31" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a17 a32" order="S"/>
                           <bond atomRefs2="a17 a34" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a18 a35" order="S"/>
                           <bond atomRefs2="a18 a36" order="S"/>
                           <bond atomRefs2="a18 a37" order="S"/>
                        </bondArray>
                        <formula concise="C12H19NO5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">238.13209999999987</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H19NO5/c1-13-6-4-5-7(13)9(12(16)18-3)10(14)8(6)11(15)17-2/h6-10,14H,4-5H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,17,18,11,12,7,8,9,10,13,15,16,6,1,4,5,2,3/E:(2,3)(4,5)(6,7)(8,9)(11,12)(15,16)(17,18)/CRV:11.3,12.3,15.1,16.1/rA:37OOOO1O1NCCCCCCCCC3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s8;s7;s8s11;s1s9s10;s6;s2s4s9;s3s5s10;s2;s3;s7;s8;s9;s10;s11;s11;s12;s12;s13;s14;s14;s14;s1;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="703">0.000000 3.684888 0.000000 4.352045 7.171577 0.000000 3.561721 2.263271 6.359069 0.000000 2.975309 6.316454 2.259648 5.362478 0.000000 3.972763 4.445936 4.123558 4.548605 4.823233 0.000000 3.731883 3.273439 4.898149 3.200671 5.065170 1.505838 0.000000 3.773592 5.211454 2.724962 4.728027 3.673366 1.506550 2.336424 0.000000 2.356362 2.345759 4.882348 2.462323 4.392449 2.421585 1.555835 2.905614 0.000000 2.427423 4.854276 2.371244 4.409042 2.442171 2.407044 2.896204 1.551451 2.568743 0.000000 4.378751 4.183326 4.724225 3.204503 4.983604 2.446175 1.554460 2.453571 2.571906 3.254891 0.000000 4.396765 5.321523 3.371512 4.268840 4.094342 2.447403 2.452684 1.554181 3.250492 2.574014 1.541654 0.000000 1.433933 3.558442 3.694390 2.992969 2.860547 2.895834 2.563135 2.567493 1.545886 1.555372 2.990067 2.986996 0.000000 5.451174 5.481531 4.994809 5.697187 6.108416 1.487126 2.500341 2.501952 3.761382 3.748602 3.158544 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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6771573 0.2887786 0.2336230</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
                            dictRef="cc:occupation"
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                  <module cmlx:templateRef="l601.grossorbpop">
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                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
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                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
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                              <property dictRef="g:atomicType">
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                           <atom elementType="O"
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                           <atom elementType="O"
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                           <atom elementType="N"
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                                 x3="-0.015443"
                                 y3="-2.012183"
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
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                                 x3="1.32579"
                                 y3="0.025488"
                                 z3="0.456079">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.227106"
                                 y3="0.091623"
                                 z3="0.599279">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.654903"
                                 y3="-1.499045"
                                 z3="-1.554863">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.907822"
                                 y3="-1.448398"
                                 z3="-1.465594">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.062091"
                                 y3="0.871887"
                                 z3="0.205326">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.057372"
                                 y3="-3.493191"
                                 z3="0.738752">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.527811"
                                 y3="0.672462"
                                 z3="-0.213576">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.451192"
                                 y3="0.897045"
                                 z3="0.188099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.904193"
                                 y3="1.150295"
                                 z3="0.031556">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.842402"
                                 y3="0.844095"
                                 z3="-0.283905">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.041181"
                                 y3="-2.018364"
                                 z3="0.132837">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.127553"
                                 y3="-1.886323"
                                 z3="0.364162">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.512773"
                                 y3="-0.027881"
                                 z3="1.541285">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.242749"
                                 y3="0.030051"
                                 z3="1.707502">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.99375"
                                 y3="-2.440875"
                                 z3="-2.021173">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.073416"
                                 y3="-0.666655"
                                 z3="-2.145659">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.332377"
                                 y3="-0.586892"
                                 z3="-2.011124">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.363242"
                                 y3="-2.358175"
                                 z3="-1.894117">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.013921"
                                 y3="1.13822"
                                 z3="-0.871005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.122364"
                                 y3="-3.961236"
                                 z3="-0.272438">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-0.930137"
                                 y3="-3.827228"
                                 z3="1.326863">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.850617"
                                 y3="-3.877855"
                                 z3="1.235608">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-0.55478"
                                 y3="2.682784"
                                 z3="0.755342">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="5.668094"
                                 y3="0.978808"
                                 z3="0.802674">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.762757"
                                 y3="2.227445"
                                 z3="-0.157366">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="5.170802"
                                 y3="0.649577"
                                 z3="-0.914651">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-5.612909"
                                 y3="0.063207"
                                 z3="-0.342677">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-4.72721"
                                 y3="1.367669"
                                 z3="-1.247242">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-5.076327"
                                 y3="1.579886"
                                 z3="0.503224">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a31" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a17 a34" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a17 a32" order="S"/>
                           <bond atomRefs2="a18 a37" order="S"/>
                           <bond atomRefs2="a18 a36" order="S"/>
                           <bond atomRefs2="a18 a35" order="S"/>
                        </bondArray>
                        <formula concise="C12H19NO5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">238.13209999999987</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H19NO5/c1-13-6-4-5-7(13)9(12(16)18-3)10(14)8(6)11(15)17-2/h6-10,14H,4-5H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,17,18,11,12,7,8,9,10,13,15,16,6,1,4,5,2,3/E:(2,3)(4,5)(6,7)(8,9)(11,12)(15,16)(17,18)/CRV:11.3,12.3,15.1,16.1/rA:37OOOO1O1NCCCCCCCCC3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s8;s7;s8s11;s1s9s10;s6;s2s4s9;s3s5s10;s2;s3;s7;s8;s9;s10;s11;s11;s12;s12;s13;s14;s14;s14;s1;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="703">0.000000 3.798360 0.000000 4.387297 7.287904 0.000000 3.443859 2.326399 6.397017 0.000000 2.856672 6.358898 2.318919 5.292007 0.000000 4.119189 4.493378 4.216944 4.610370 4.881553 0.000000 3.799644 3.303090 4.963739 3.270307 5.074733 1.496797 0.000000 3.851720 5.257024 2.819177 4.765655 3.740584 1.496897 2.322188 0.000000 2.412857 2.401633 4.935216 2.479971 4.370488 2.455412 1.566571 2.909323 0.000000 2.494814 4.911780 2.427195 4.396039 2.471009 2.431598 2.878542 1.554635 2.557764 0.000000 4.432166 4.233506 4.820110 3.303286 5.049546 2.440933 1.571345 2.471612 2.611164 3.272998 0.000000 4.458458 5.401844 3.458476 4.357739 4.187204 2.441052 2.470180 1.570998 3.294569 2.595632 1.566092 0.000000 1.465577 3.633320 3.734918 2.956484 2.841156 2.933410 2.556633 2.576612 1.541494 1.557576 3.011812 3.019343 0.000000 5.597949 5.507517 5.097392 5.760532 6.175383 1.481605 2.495578 2.497339 3.791324 3.773410 3.121638 3.124673 4.399173 0.000000 2.980188 1.395843 6.151216 1.254038 5.215655 3.817864 2.544344 4.259373 1.520483 3.885552 3.165798 4.227194 2.508989 4.994273 0.000000 3.026964 6.135210 1.389706 5.245255 1.259903 3.833544 4.275396 2.594977 3.885488 1.521893 4.292667 3.258495 2.513469 5.030682 5.000226 0.000000 4.887875 1.483459 8.559291 2.728148 7.441691 5.890630 4.587184 6.602633 3.774968 6.247874 5.252827 6.540197 4.853210 6.832218 2.436309 7.361408 0.000000 5.358885 8.553731 1.486202 7.481246 2.720769 5.700607 6.389394 4.281107 6.266122 3.796919 6.109501 4.704555 4.928913 6.538684 7.372547 2.437925 9.756505 0.000000 4.584508 3.085344 6.024388 3.578247 6.140095 2.143097 1.103278 3.302910 2.189429 3.918075 2.244948 3.402420 3.503656 2.635559 2.756330 5.355752 4.271709 7.466663 0.000000 4.657290 6.291554 2.499393 5.862149 4.060611 2.148185 3.304656 1.100975 3.948296 2.185945 3.402162 2.242215 3.525266 2.647261 5.343555 2.807646 7.666624 3.904559 4.177235 0.000000 2.547023 2.422621 5.319057 3.310161 4.788260 2.631024 2.167816 3.361202 1.102490 2.899758 3.533610 4.113207 2.167683 3.888160 2.144836 4.289478 3.894754 6.669327 2.494988 4.253399 0.000000 2.617419 5.057848 2.874027 5.013781 2.975675 2.573308 3.294419 2.151335 2.857179 1.110043 4.072131 3.516607 2.160516 3.841462 4.280229 2.126170 6.469052 4.193551 4.178489 2.501986 2.761139 0.000000 5.506139 4.795677 5.645564 4.013729 6.095841 2.966673 2.209377 3.216197 3.511406 4.267613 1.104222 2.215774 4.098741 3.135190 3.913262 5.281119 5.692254 6.918801 2.432157 3.967353 4.333940 5.001043 0.000000 4.275550 3.965216 5.217260 2.508201 5.011650 3.361067 2.229884 3.254681 2.704033 3.660884 1.103207 2.235826 2.986138 4.193782 2.764316 4.507155 4.766174 6.383213 2.820501 4.246527 3.767575 4.549381 1.780365 0.000000 4.317258 5.749356 3.141054 4.326135 3.584254 3.362941 3.251138 2.234623 3.678036 2.699198 2.233714 1.104556 2.997538 4.199289 4.440518 2.879305 6.788605 4.165488 4.245771 2.821845 4.585519 3.770522 2.974596 2.410872 0.000000 5.538157 6.323890 3.857760 5.317015 5.013083 2.975034 3.223343 2.209829 4.293735 3.498152 2.219483 1.103962 4.107619 3.150485 5.210496 4.014438 7.436283 4.995185 3.976696 2.430357 5.050121 4.323170 2.361863 2.976880 1.775411 0.000000 2.112474 3.972158 3.861028 2.585725 2.822222 3.536462 2.922587 2.944076 2.172631 2.190262 2.798872 2.809580 1.109839 4.903710 2.639847 2.693817 4.972879 4.900517 3.883492 3.906329 3.070097 3.075054 3.884955 2.450479 2.467468 3.894626 0.000000 6.195302 5.963935 5.363154 5.910093 6.547825 2.196828 2.818230 2.824998 4.303702 4.290223 2.882905 2.890487 4.860181 1.116152 5.338356 5.407257 7.175404 6.735733 2.935971 2.954879 4.629746 4.594105 2.572019 3.974054 3.984138 2.596040 5.136274 0.000000 6.036410 6.397382 4.924217 6.674847 6.305833 2.116799 3.436127 2.767977 4.548724 3.996870 4.029533 3.668399 4.931942 1.104163 5.880270 5.092067 7.777722 6.302512 3.677828 2.475422 4.522038 3.888601 4.102764 5.105082 4.669447 3.566569 5.511583 1.796725 0.000000 6.009067 5.297712 6.089164 5.945365 6.985492 2.116828 2.770689 3.437441 4.008683 4.525330 3.672026 4.036194 4.923749 1.104209 5.061472 5.899058 6.569894 7.550907 2.468046 3.687156 3.918442 4.458318 3.562587 4.668448 5.112453 4.123806 5.504443 1.796621 1.783809 0.000000 0.995800 4.720554 4.038615 4.039286 2.124661 4.725885 4.524062 4.161331 3.269147 2.681509 4.928293 4.703600 1.990576 6.195994 3.805597 2.665897 5.716011 4.779593 5.406229 4.848027 3.498598 2.901189 6.029831 4.720760 4.353019 5.751913 2.313894 6.736936 6.545822 6.726647 0.000000 5.576565 2.059012 9.330575 3.793675 8.259882 6.422861 5.222657 7.293133 4.459211 6.955017 6.068758 7.367431 5.638752 7.265248 3.314814 8.142924 1.098898 10.567372 4.752497 8.317054 4.338855 7.034104 6.443434 5.701866 7.705548 8.236979 5.898839 7.686957 8.179818 6.854393 6.452127 0.000000 4.702863 2.129632 8.620485 2.715068 7.235984 6.450018 5.170826 6.966779 4.127672 6.404117 5.719632 6.883222 4.905644 7.534079 2.723254 7.343730 1.102700 9.705089 5.051543 8.041856 4.305149 6.661259 6.282706 5.093168 6.964738 7.846788 4.924139 7.885266 8.442218 7.383760 5.414478 1.816702 0.000000 5.513254 2.135218 8.832644 2.709222 7.841298 6.058456 4.638777 6.754589 4.129468 6.598221 5.041804 6.454046 5.234758 6.872413 2.734489 7.705329 1.103225 10.034936 4.243780 7.831484 4.457774 6.956517 5.312536 4.476205 6.709876 7.259453 5.180164 7.049087 7.892251 6.617042 6.301198 1.817938 1.797122 0.000000 6.309293 9.335288 2.059973 8.306507 3.785454 6.066400 6.904893 4.661841 6.984624 4.485906 6.572328 5.067913 5.758464 6.684418 8.164508 3.312622 10.579756 1.098599 7.946329 4.055613 7.371089 4.827280 7.261937 6.963504 4.639968 5.131250 5.752912 6.807875 6.312781 7.733054 5.801077 11.375904 10.600600 10.814777 0.000000 5.472085 8.625771 2.133397 7.283716 2.698013 6.128227 6.595442 4.660357 6.429740 4.157963 6.105720 4.750330 5.029230 7.027056 7.361189 2.731656 9.718358 1.102460 7.692915 4.465792 6.975732 4.760378 6.916167 6.212318 3.991080 5.061288 4.761567 7.109998 6.930421 8.049362 4.811344 10.602628 9.590960 9.929597 1.817780 0.000000 5.332168 8.797038 2.132963 7.861874 2.710955 6.210430 6.916065 4.893139 6.588283 4.128033 6.823675 5.515721 5.195513 7.140132 7.691563 2.730734 10.000890 1.102580 7.983953 4.552934 6.861394 4.306808 7.706162 7.062781 5.003403 5.919676 5.290955 7.473114 6.863392 8.090240 4.660937 10.765387 9.882474 10.386506 1.817631 1.797512 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6585913 0.2854084 0.2275583</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= 212 213 213 213 214 MxSgAt= 37 MxSgA2= 37.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 10731 NPrTT= 54391 LenC2= 9772 LenP2D= 31835.</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= 218 RedAO= T EigKep= 1.16D-03 NBF= 218</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218</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= 213 214 214 214 214 MxSgAt= 37 MxSgA2= 37.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-898.043418413027</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-898.160840395421</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.117421982394</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-898.265398813198</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.104558417777</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-897.555238890343</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.710159922856</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-898.331779388268</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.776540497926</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-898.395376925010</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.063597536741</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-898.405044947106</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.009668022096</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-898.405331580140</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000286633034</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-898.405337450720</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005870580</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-898.405339971502</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002520782</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-898.405405751765</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000065780263</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-898.405406243626</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000491861</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-898.405406003786</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000239840</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-898.405406330478</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000326692</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-898.405406335300</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004822</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-898.405406335629</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000329</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-898.405406335673</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000043</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-898.405406335647</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000026</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">-898.405406336</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.949819559128e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.074102355465e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.794867232360e+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=290339688.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      163812 IEndB=      163812 NGot=   402653184 MDV=   117565117</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   117565117 LenY=   117517152</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=  23871 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">-6.63237667e-01 -1.06354220e+00 -2.90552327e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="37">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="37">8 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">0.006721101 0.022415250 0.013348274</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001778909 -0.007289593 0.017522897</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000362117 -0.016985191 0.002382592</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002946359 0.024679223 -0.064466605</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002398856 0.069410097 -0.010720307</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000725831 -0.010963278 -0.006099659</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002299658 0.001119493 0.007420007</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001421576 -0.000702382 0.010843244</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001541877 -0.000473942 0.006498099</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004136775 -0.006070698 0.004762971</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008832762 0.000129052 -0.009719056</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008065869 -0.002631691 -0.005144940</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003687422 -0.008120348 0.000114543</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000755398 0.005193100 0.008973470</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006638484 -0.018953552 0.056659998</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005052961 -0.052963218 0.011588692</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005613940 -0.001866565 0.003338510</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005416142 -0.004288753 -0.000713611</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004934795 0.001773971 0.002249620</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008036979 0.001871545 0.001036603</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002516570 -0.000009142 -0.016626719</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001713658 -0.000174152 -0.013010402</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000087720 -0.003114887 0.000196788</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000176922 -0.000691338 0.001820286</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001394688 0.002584448 -0.000580377</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000663005 -0.001832737 0.000209507</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000094276 -0.006446256 0.000787819</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000597810 -0.003954246 -0.008443282</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001362047 -0.000230636 -0.000145459</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001354719 -0.000437222 -0.000309707</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002096646 -0.000266069 -0.001875017</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006602493 0.002482028 -0.000853853</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003385435 0.005800603 -0.001899220</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003340694 0.000432818 -0.005187608</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006603188 0.001852918 -0.001616975</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002687636 0.003929787 -0.004038199</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004482120 0.004791563 0.001697074</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.069410097</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.013316943</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">-898.420535131936</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-898.420542742733</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007610797</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-898.420542721346</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000021387</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-898.420542766985</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000045640</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-898.420542784570</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000017585</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-898.420542785681</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001110</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-898.420542785673</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000008</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-898.420542785694</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000021</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">-898.420542786</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">8</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.942468170912e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.045592015368e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.781047964229e+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=290339688.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      163812 IEndB=      163812 NGot=   402653184 MDV=   117565117</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   117565117 LenY=   117517152</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=  23871 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="218">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="218">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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="218">-18.821514 -18.802725 -18.774411 -18.754995 -18.743226 -13.993121 -10.040236 -10.021108 -9.960410 -9.952675 -9.945263 -9.935954 -9.934354 -9.921837 -9.915579 -9.912692 -9.897820 -9.893104 -1.022229 -1.002549 -0.943447 -0.924567 -0.915002 -0.861931 -0.739915 -0.721665 -0.691258 -0.666745 -0.655434 -0.620705 -0.609391 -0.566075 -0.528371 -0.519417 -0.505784 -0.484116 -0.471608 -0.464433 -0.437642 -0.434413 -0.427968 -0.425167 -0.414822 -0.410342 -0.408693 -0.395484 -0.384457 -0.380334 -0.372633 -0.365540 -0.359401 -0.355611 -0.351847 -0.335859 -0.328788 -0.317158 -0.314979 -0.305191 -0.298965 -0.295382 -0.290702 -0.278915 -0.273444 -0.269297 -0.251961 -0.237839 -0.222041 -0.208461 -0.173798 -0.059750 -0.041938 0.028435 0.048003 0.056137 0.071303 0.083935 0.091955 0.094420 0.102138 0.107695 0.110941 0.121088 0.127840 0.135807 0.142009 0.148025 0.150710 0.153029 0.159914 0.163950 0.164577 0.168795 0.170181 0.175042 0.187071 0.188902 0.194576 0.198573 0.203401 0.211527 0.224171 0.226582 0.228868 0.233553 0.236682 0.252010 0.258046 0.261348 0.263584 0.269734 0.278350 0.285676 0.291269 0.300437 0.306440 0.321429 0.324516 0.327217 0.342132 0.351311 0.359529 0.364323 0.377065 0.386542 0.393306 0.424016 0.427870 0.430041 0.436739 0.443345 0.462390 0.467217 0.472124 0.478671 0.490698 0.501411 0.509711 0.515635 0.529962 0.546888 0.555306 0.562742 0.593507 0.607213 0.626694 0.672855 0.693063 0.711066 0.716659 0.750799 0.757199 0.769719 0.780247 0.790028 0.803386 0.815053 0.830437 0.846998 0.857174 0.869528 0.882200 0.889112 0.898276 0.920219 0.948243 0.968265 0.973864 1.000800 1.012534 1.028659 1.034975 1.043766 1.049403 1.055088 1.070272 1.077946 1.088512 1.102385 1.104252 1.114704 1.131405 1.156728 1.170095 1.175741 1.192509 1.223028 1.255740 1.268815 1.278224 1.309101 1.359223 1.465204 1.538934 1.561039 1.562216 1.646350 1.687687 1.731758 1.768108 1.786548 22.377190 22.473254 22.496044 22.511377 22.521300 22.581364 22.609376 22.627950 22.633030 22.690332 22.699448 22.709585 31.559219 41.493449 41.512209 41.538022 41.562827 41.575523</array>
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                  </module>
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               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
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               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-02-15T05:37:14.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="37">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="37">-0.449153 -0.248258 -0.260577 -0.219020 -0.216327 -0.071648 -0.195975 -0.159868 -0.200589 -0.231331 -0.507463 -0.498763 -0.191116 -0.659658 0.181488 0.165188 -0.512474 -0.504759 0.253710 0.267583 0.295602 0.295356 0.235002 0.261359 0.221499 0.237107 0.256604 0.203153 0.231702 0.232025 0.362478 0.232010 0.240305 0.238752 0.233270 0.242148 0.240638</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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                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">8   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">9   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">10  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">11  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </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="218">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="218">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   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="218">1.13234 0.85944 0.94284 0.92669 1.19143 1.02413 1.22529 0.41725 0.27995 0.45636 1.13243 0.85924 0.95473 0.89332 0.98306 1.22649 1.19991 0.16129 0.44442 0.40589 1.13241 0.85926 0.95314 0.89190 0.98059 1.19294 1.24055 0.15779 0.39745 0.45672 1.13253 0.85915 0.97556 0.85477 1.29433 1.03614 1.04754 0.45229 0.35116 0.24378 1.13252 0.85918 0.97262 0.86192 1.29352 1.04860 1.03843 0.44959 0.21624 0.38517 1.15949 0.83073 0.83613 0.78295 0.88842 0.92034 1.17950 0.03471 0.06055 0.36427 1.17443 0.81395 0.73023 0.61975 0.86988 0.85762 0.83979 0.12232 0.09357 0.07975 1.17441 0.81397 0.72989 0.62453 0.87291 0.85381 0.84872 0.08722 0.09195 0.08145 1.17427 0.81390 0.72605 0.62407 0.85167 0.86400 0.93599 0.04886 -0.01076 0.16830 1.17428 0.81389 0.72523 0.60974 0.84721 0.87302 0.92632 0.06733 -0.00474 0.18117 1.17430 0.81420 0.72109 0.63712 0.84775 0.93691 0.87303 0.10554 0.26190 0.13014 1.17431 0.81421 0.72267 0.63015 0.85930 0.92760 0.86508 0.12690 0.25417 0.11717 1.17442 0.81403 0.73527 0.58936 0.87465 0.77253 0.89875 0.12430 0.06440 0.13176 1.17428 0.81430 0.73411 0.69721 0.95100 0.78940 0.93848 0.23876 0.09534 0.21815 1.17466 0.81378 0.80445 0.28909 0.84747 0.75558 0.82117 0.05437 0.15592 0.07772 1.17468 0.81377 0.80540 0.28894 0.85142 0.85356 0.71601 0.05758 0.07487 0.17795 1.17437 0.81432 0.75136 0.67278 0.74971 0.93546 0.94521 0.10748 0.18085 0.17567 1.17437 0.81431 0.75219 0.67594 0.74135 0.92150 0.96529 0.10153 0.16216 0.19295 0.51904 0.22571 0.51735 0.21613 0.50710 0.19983 0.50154 0.20215 0.51621 0.25361 0.51045 0.23014 0.51468 0.26432 0.51634 0.25011 0.51411 0.23854 0.51216 0.28946 0.51295 0.25558 0.51287 0.25453 0.47426 0.16080 0.51327 0.25363 0.50946 0.24366 0.51030 0.25385 0.51278 0.25147 0.50955 0.24489 0.50949 0.24517</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="37">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="37">O 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="37">-0.455719 -0.260782 -0.262740 -0.247255 -0.257797 -0.057082 -0.201266 -0.178874 -0.196335 -0.213442 -0.501980 -0.491565 -0.179473 -0.651024 0.205795 0.185820 -0.507213 -0.501587 0.255254 0.266521 0.293071 0.296312 0.230177 0.259414 0.221001 0.233543 0.247355 0.198379 0.231474 0.232603 0.364944 0.233101 0.246878 0.235841 0.235758 0.245558 0.245335</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">-7.47877043e-01 -1.30020079e+00 -3.07221276e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-1.9009 -3.3048 -0.7809</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.8916</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-79.8779 -107.6445 -112.7196</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-1.3661 1.8779 1.5753</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">20.2028 -7.5638 -12.6390 -1.3661 1.8779 1.5753</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-10.4792 -2.9003 11.1175 6.7887 34.8079 0.8004 -18.0909 2.9106 5.0223 4.2626</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3045.2439 -1631.4944 -550.4346 7.6293 52.2558 -1.6748 -29.5986 17.1014 -20.6006 -945.8530 -790.1710 -379.1493 6.3828 0.3440 -36.7238</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">-898.4205428</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">3.823E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.473E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">15.0202534,-5.623503,-9.3967504,-1.0156709,1.3961985,1.1711798</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C12H19N1O5)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.747877 -1.3002008 -0.3072213</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="0.20751089"
                        y3="2.09220183"
                        z3="1.00382503">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000014673 0.000003260 -0.000002002</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000030218 -0.000000154 -0.000004337</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000058360 0.000020034 0.000025432</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000011053 0.000000522 0.000005687</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000007523 0.000011613 -0.000002080</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000001951 -0.000003019 -0.000021161</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000015635 -0.000015287 0.000001500</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000011443 -0.000027449 -0.000005539</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000000394 0.000028223 0.000020844</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000023025 0.000025368 0.000016750</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000015952 -0.000000970 0.000010889</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000015129 -0.000001593 0.000023265</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000006477 0.000004742 0.000003420</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000001646 0.000013387 0.000007946</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000041510 -0.000015782 -0.000020848</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000069418 -0.000033165 -0.000028836</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000015445 0.000014414 -0.000006746</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000019798 0.000011941 -0.000013574</array>
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000002031 0.000004909 0.000003287</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000000903 0.000006886 0.000007457</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000002519 0.000003087 -0.000007407</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000000868 -0.000004773 -0.000008535</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000006213 -0.000005134 -0.000001443</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000005384 -0.000004948 -0.000001107</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000005087 -0.000002205 -0.000003042</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000006597 -0.000004743 0.000000624</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000006705 -0.000002386 -0.000002293</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000000989 -0.000001172 0.000001978</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000000203 0.000001604 0.000008919</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000001077 0.000001722 0.000008313</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000021793 -0.000012833 -0.000007948</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000003343 -0.000001559 -0.000004086</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000004956 0.000001179 -0.000005121</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">-0.000001582 -0.000009450 -0.000005576</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">0.000003322 -0.000002468 0.000001710</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">0.000004345 -0.000001430 -0.000001538</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">0.000001714 -0.000002375 0.000005197</array>
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                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="3.66166922"
                        y3="0.56641523"
                        z3="0.59357895"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-3.59223775"
                        y3="0.11510655"
                        z3="0.05441399"/>
                  <atom elementType="O"
                        id="a4"
                        x3="2.55372886"
                        y3="1.19636977"
                        z3="-1.35263724"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-2.47077759"
                        y3="2.1443616"
                        z3="0.01154123"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-0.01544257"
                        y3="-2.01218297"
                        z3="0.73543765"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.1200121"
                        y3="-1.44098496"
                        z3="-0.05505437"/>
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                        x3="-1.19742099"
                        y3="-1.3722132"
                        z3="0.07660053"/>
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                        id="a9"
                        x3="1.32578959"
                        y3="0.0254876"
                        z3="0.45607893"/>
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                        x3="-1.22710636"
                        y3="0.0916234"
                        z3="0.5992789"/>
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                        x3="0.65490278"
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                        z3="0.20532592"/>
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                        z3="0.18809884"/>
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                        x3="4.90419278"
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                        y3="1.13822011"
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                        id="a30"
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                        id="a31"
                        x3="-0.5547804"
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                        id="a32"
                        x3="5.66809449"
                        y3="0.978808"
                        z3="0.80267396"/>
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                        id="a33"
                        x3="4.76275718"
                        y3="2.22744493"
                        z3="-0.15736581"/>
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                        id="a34"
                        x3="5.17080176"
                        y3="0.64957682"
                        z3="-0.91465095"/>
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                        id="a35"
                        x3="-5.61290914"
                        y3="0.06320704"
                        z3="-0.34267665"/>
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                        id="a36"
                        x3="-4.72720966"
                        y3="1.36766934"
                        z3="-1.24724202"/>
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                        id="a37"
                        x3="-5.07632731"
                        y3="1.57988571"
                        z3="0.50322423"/>
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               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a31" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a17 a34" order="S"/>
                  <bond atomRefs2="a17 a33" order="S"/>
                  <bond atomRefs2="a17 a32" order="S"/>
                  <bond atomRefs2="a18 a37" order="S"/>
                  <bond atomRefs2="a18 a36" order="S"/>
                  <bond atomRefs2="a18 a35" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">238.13209999999987</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C12H19NO5/c1-13-6-4-5-7(13)9(12(16)18-3)10(14)8(6)11(15)17-2/h6-10,14H,4-5H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,17,18,11,12,7,8,9,10,13,15,16,6,1,4,5,2,3/E:(2,3)(4,5)(6,7)(8,9)(11,12)(15,16)(17,18)/CRV:11.3,12.3,15.1,16.1/rA:37OOOO1O1NCCCCCCCCC3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s8;s7;s8s11;s1s9s10;s6;s2s4s9;s3s5s10;s2;s3;s7;s8;s9;s10;s11;s11;s12;s12;s13;s14;s14;s14;s1;s17;s17;s17;s18;s18;s18;/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-KIMIK2029</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000253340</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">105</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C12H19NO5)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
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                        z3="1.00382"/>
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                        id="a2"
                        x3="3.66167"
                        y3="0.56642"
                        z3="0.59358"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-3.59224"
                        y3="0.11511"
                        z3="0.05441"/>
                  <atom elementType="O"
                        id="a4"
                        x3="2.55373"
                        y3="1.19637"
                        z3="-1.35264"/>
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                        id="a5"
                        x3="-2.47078"
                        y3="2.14436"
                        z3="0.01154"/>
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                        x3="-0.01544"
                        y3="-2.01218"
                        z3="0.73544"/>
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                        x3="1.12001"
                        y3="-1.44099"
                        z3="-0.05505"/>
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                        y3="-1.37221"
                        z3="0.0766"/>
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                        x3="1.32579"
                        y3="0.02549"
                        z3="0.45608"/>
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                        id="a10"
                        x3="-1.22711"
                        y3="0.09162"
                        z3="0.59928"/>
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                        id="a11"
                        x3="0.6549"
                        y3="-1.49905"
                        z3="-1.55486"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.90782"
                        y3="-1.4484"
                        z3="-1.46559"/>
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                        x3="0.06209"
                        y3="0.87189"
                        z3="0.20533"/>
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                        id="a14"
                        x3="-0.05737"
                        y3="-3.49319"
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                        id="a15"
                        x3="2.52781"
                        y3="0.67246"
                        z3="-0.21358"/>
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                        id="a16"
                        x3="-2.45119"
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                        z3="0.1881"/>
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                        id="a17"
                        x3="4.90419"
                        y3="1.1503"
                        z3="0.03156"/>
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                        id="a18"
                        x3="-4.8424"
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                        z3="-0.28391"/>
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                        id="a19"
                        x3="2.04118"
                        y3="-2.01836"
                        z3="0.13284"/>
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                        id="a20"
                        x3="-2.12755"
                        y3="-1.88632"
                        z3="0.36416"/>
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                        x3="1.51277"
                        y3="-0.02788"
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                        id="a22"
                        x3="-1.24275"
                        y3="0.03005"
                        z3="1.7075"/>
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                        x3="0.99375"
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                        z3="-2.02117"/>
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                        x3="1.07342"
                        y3="-0.66666"
                        z3="-2.14566"/>
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                        y3="-0.58689"
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                        y3="1.13822"
                        z3="-0.87101"/>
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                        x3="0.85062"
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                        id="a31"
                        x3="-0.55478"
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                        id="a32"
                        x3="5.66809"
                        y3="0.97881"
                        z3="0.80267"/>
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                        id="a33"
                        x3="4.76276"
                        y3="2.22744"
                        z3="-0.15737"/>
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                        id="a34"
                        x3="5.1708"
                        y3="0.64958"
                        z3="-0.91465"/>
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                        id="a35"
                        x3="-5.61291"
                        y3="0.06321"
                        z3="-0.34268"/>
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                        id="a36"
                        x3="-4.72721"
                        y3="1.36767"
                        z3="-1.24724"/>
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                        id="a37"
                        x3="-5.07633"
                        y3="1.57989"
                        z3="0.50322"/>
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                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a17 a34" order="S"/>
                  <bond atomRefs2="a17 a33" order="S"/>
                  <bond atomRefs2="a17 a32" order="S"/>
                  <bond atomRefs2="a18 a37" order="S"/>
                  <bond atomRefs2="a18 a36" order="S"/>
                  <bond atomRefs2="a18 a35" order="S"/>
               </bondArray>
               <formula concise="C12H19NO5"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">238.13209999999987</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/C12H19NO5/c1-13-6-4-5-7(13)9(12(16)18-3)10(14)8(6)11(15)17-2/h6-10,14H,4-5H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,17,18,11,12,7,8,9,10,13,15,16,6,1,4,5,2,3/E:(2,3)(4,5)(6,7)(8,9)(11,12)(15,16)(17,18)/CRV:11.3,12.3,15.1,16.1/rA:37OOOO1O1NCCCCCCCCC3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s8;s7;s8s11;s1s9s10;s6;s2s4s9;s3s5s10;s2;s3;s7;s8;s9;s10;s11;s11;s12;s12;s13;s14;s14;s14;s1;s17;s17;s17;s18;s18;s18;/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-20327.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=000253340-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">000253340</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="37">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="37">16 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="37">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="37">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="37">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000262 0.000051 0.030482 0.007433</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">-2.605908e-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">1471.8766748046</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">218</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">508</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">218</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">69</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">69</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="0.207511"
                                 y3="2.092202"
                                 z3="1.003825">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.661669"
                                 y3="0.566415"
                                 z3="0.593579">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-3.592238"
                                 y3="0.115107"
                                 z3="0.054414">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="2.553729"
                                 y3="1.19637"
                                 z3="-1.352637">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-2.470778"
                                 y3="2.144362"
                                 z3="0.011541">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-0.015443"
                                 y3="-2.012183"
                                 z3="0.735438">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.120012"
                                 y3="-1.440985"
                                 z3="-0.055054">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.197421"
                                 y3="-1.372213"
                                 z3="0.076601">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.32579"
                                 y3="0.025488"
                                 z3="0.456079">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.227106"
                                 y3="0.091623"
                                 z3="0.599279">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.654903"
                                 y3="-1.499045"
                                 z3="-1.554863">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.907822"
                                 y3="-1.448398"
                                 z3="-1.465594">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.062091"
                                 y3="0.871887"
                                 z3="0.205326">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.057372"
                                 y3="-3.493191"
                                 z3="0.738752">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.527811"
                                 y3="0.672462"
                                 z3="-0.213576">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.451192"
                                 y3="0.897045"
                                 z3="0.188099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.904193"
                                 y3="1.150295"
                                 z3="0.031556">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.842402"
                                 y3="0.844095"
                                 z3="-0.283905">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.041181"
                                 y3="-2.018364"
                                 z3="0.132837">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.127553"
                                 y3="-1.886323"
                                 z3="0.364162">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.512773"
                                 y3="-0.027881"
                                 z3="1.541285">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.242749"
                                 y3="0.030051"
                                 z3="1.707502">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.99375"
                                 y3="-2.440875"
                                 z3="-2.021173">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.073416"
                                 y3="-0.666655"
                                 z3="-2.145659">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.332377"
                                 y3="-0.586892"
                                 z3="-2.011124">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.363242"
                                 y3="-2.358175"
                                 z3="-1.894117">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.013921"
                                 y3="1.13822"
                                 z3="-0.871005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.122364"
                                 y3="-3.961236"
                                 z3="-0.272438">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-0.930137"
                                 y3="-3.827228"
                                 z3="1.326863">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.850617"
                                 y3="-3.877855"
                                 z3="1.235608">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-0.55478"
                                 y3="2.682784"
                                 z3="0.755342">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="5.668094"
                                 y3="0.978808"
                                 z3="0.802674">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.762757"
                                 y3="2.227445"
                                 z3="-0.157366">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="5.170802"
                                 y3="0.649577"
                                 z3="-0.914651">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-5.612909"
                                 y3="0.063207"
                                 z3="-0.342677">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-4.72721"
                                 y3="1.367669"
                                 z3="-1.247242">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-5.076327"
                                 y3="1.579886"
                                 z3="0.503224">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a31" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a17 a34" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a17 a32" order="S"/>
                           <bond atomRefs2="a18 a37" order="S"/>
                           <bond atomRefs2="a18 a36" order="S"/>
                           <bond atomRefs2="a18 a35" order="S"/>
                        </bondArray>
                        <formula concise="C12H19NO5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">238.13209999999987</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H19NO5/c1-13-6-4-5-7(13)9(12(16)18-3)10(14)8(6)11(15)17-2/h6-10,14H,4-5H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,17,18,11,12,7,8,9,10,13,15,16,6,1,4,5,2,3/E:(2,3)(4,5)(6,7)(8,9)(11,12)(15,16)(17,18)/CRV:11.3,12.3,15.1,16.1/rA:37OOOO1O1NCCCCCCCCC3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s8;s7;s8s11;s1s9s10;s6;s2s4s9;s3s5s10;s2;s3;s7;s8;s9;s10;s11;s11;s12;s12;s13;s14;s14;s14;s1;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="703">0.000000 3.798360 0.000000 4.387297 7.287904 0.000000 3.443859 2.326399 6.397017 0.000000 2.856673 6.358899 2.318919 5.292007 0.000000 4.119189 4.493378 4.216944 4.610370 4.881553 0.000000 3.799644 3.303089 4.963739 3.270307 5.074734 1.496798 0.000000 3.851720 5.257024 2.819177 4.765655 3.740584 1.496897 2.322188 0.000000 2.412857 2.401633 4.935217 2.479970 4.370488 2.455412 1.566571 2.909324 0.000000 2.494815 4.911780 2.427196 4.396039 2.471011 2.431597 2.878542 1.554635 2.557764 0.000000 4.432166 4.233506 4.820111 3.303286 5.049546 2.440933 1.571345 2.471612 2.611164 3.272997 0.000000 4.458458 5.401843 3.458477 4.357739 4.187205 2.441052 2.470180 1.570999 3.294570 2.595632 1.566092 0.000000 1.465577 3.633320 3.734918 2.956484 2.841157 2.933409 2.556633 2.576611 1.541494 1.557575 3.011812 3.019342 0.000000 5.597950 5.507517 5.097393 5.760533 6.175384 1.481605 2.495578 2.497339 3.791325 3.773410 3.121638 3.124674 4.399173 0.000000 2.980188 1.395844 6.151216 1.254038 5.215655 3.817864 2.544344 4.259372 1.520483 3.885551 3.165798 4.227194 2.508989 4.994273 0.000000 3.026964 6.135210 1.389707 5.245255 1.259903 3.833544 4.275395 2.594977 3.885488 1.521894 4.292667 3.258496 2.513468 5.030682 5.000225 0.000000 4.887875 1.483459 8.559292 2.728148 7.441691 5.890631 4.587184 6.602633 3.774967 6.247873 5.252827 6.540197 4.853211 6.832219 2.436310 7.361408 0.000000 5.358884 8.553731 1.486201 7.481246 2.720769 5.700607 6.389393 4.281106 6.266122 3.796919 6.109501 4.704554 4.928912 6.538684 7.372547 2.437925 9.756505 0.000000 4.584509 3.085344 6.024389 3.578247 6.140096 2.143098 1.103278 3.302910 2.189429 3.918075 2.244948 3.402420 3.503656 2.635559 2.756330 5.355752 4.271709 7.466663 0.000000 4.657290 6.291554 2.499394 5.862149 4.060612 2.148184 3.304655 1.100975 3.948297 2.185945 3.402161 2.242215 3.525265 2.647261 5.343555 2.807646 7.666624 3.904559 4.177235 0.000000 2.547023 2.422620 5.319057 3.310161 4.788260 2.631024 2.167815 3.361202 1.102489 2.899757 3.533610 4.113207 2.167682 3.888160 2.144836 4.289478 3.894754 6.669326 2.494988 4.253398 0.000000 2.617419 5.057848 2.874027 5.013781 2.975676 2.573307 3.294418 2.151334 2.857179 1.110042 4.072130 3.516607 2.160516 3.841462 4.280228 2.126170 6.469052 4.193551 4.178489 2.501985 2.761138 0.000000 5.506139 4.795676 5.645564 4.013730 6.095841 2.966673 2.209377 3.216197 3.511406 4.267612 1.104222 2.215774 4.098741 3.135189 3.913262 5.281119 5.692255 6.918800 2.432157 3.967352 4.333940 5.001042 0.000000 4.275551 3.965216 5.217260 2.508201 5.011650 3.361068 2.229885 3.254682 2.704033 3.660884 1.103207 2.235825 2.986138 4.193783 2.764316 4.507155 4.766175 6.383212 2.820502 4.246527 3.767575 4.549381 1.780365 0.000000 4.317258 5.749356 3.141054 4.326135 3.584254 3.362941 3.251138 2.234623 3.678036 2.699198 2.233714 1.104555 2.997537 4.199289 4.440518 2.879305 6.788606 4.165487 4.245771 2.821845 4.585519 3.770521 2.974596 2.410872 0.000000 5.538157 6.323890 3.857761 5.317015 5.013084 2.975035 3.223343 2.209830 4.293735 3.498152 2.219483 1.103963 4.107619 3.150485 5.210496 4.014438 7.436284 4.995185 3.976696 2.430358 5.050121 4.323170 2.361862 2.976880 1.775412 0.000000 2.112474 3.972157 3.861029 2.585725 2.822222 3.536462 2.922586 2.944075 2.172631 2.190262 2.798872 2.809580 1.109839 4.903710 2.639846 2.693817 4.972879 4.900517 3.883491 3.906329 3.070096 3.075054 3.884955 2.450479 2.467469 3.894626 0.000000 6.195303 5.963935 5.363155 5.910093 6.547826 2.196828 2.818230 2.824998 4.303703 4.290223 2.882905 2.890488 4.860181 1.116152 5.338356 5.407257 7.175405 6.735733 2.935971 2.954878 4.629746 4.594105 2.572019 3.974055 3.984138 2.596040 5.136274 0.000000 6.036410 6.397381 4.924217 6.674847 6.305833 2.116799 3.436126 2.767977 4.548724 3.996869 4.029533 3.668398 4.931941 1.104162 5.880269 5.092067 7.777722 6.302511 3.677828 2.475421 4.522038 3.888600 4.102763 5.105081 4.669447 3.566568 5.511583 1.796725 0.000000 6.009067 5.297712 6.089165 5.945365 6.985492 2.116828 2.770689 3.437441 4.008683 4.525329 3.672025 4.036194 4.923749 1.104208 5.061472 5.899058 6.569894 7.550907 2.468046 3.687155 3.918442 4.458317 3.562586 4.668448 5.112452 4.123806 5.504442 1.796621 1.783809 0.000000 0.995800 4.720554 4.038616 4.039286 2.124662 4.725886 4.524062 4.161331 3.269147 2.681510 4.928293 4.703601 1.990577 6.195995 3.805596 2.665897 5.716010 4.779593 5.406230 4.848028 3.498598 2.901190 6.029831 4.720760 4.353019 5.751914 2.313894 6.736937 6.545822 6.726647 0.000000 5.576565 2.059012 9.330575 3.793675 8.259882 6.422861 5.222657 7.293132 4.459210 6.955016 6.068758 7.367431 5.638752 7.265248 3.314814 8.142923 1.098897 10.567371 4.752496 8.317054 4.338855 7.034103 6.443434 5.701867 7.705548 8.236979 5.898838 7.686957 8.179817 6.854392 6.452126 0.000000 4.702863 2.129632 8.620485 2.715068 7.235984 6.450019 5.170826 6.966778 4.127671 6.404116 5.719632 6.883222 4.905644 7.534079 2.723255 7.343730 1.102700 9.705089 5.051543 8.041856 4.305149 6.661259 6.282707 5.093168 6.964738 7.846788 4.924138 7.885266 8.442218 7.383759 5.414478 1.816702 0.000000 5.513254 2.135218 8.832645 2.709222 7.841298 6.058457 4.638777 6.754590 4.129468 6.598221 5.041804 6.454046 5.234759 6.872414 2.734489 7.705329 1.103226 10.034936 4.243780 7.831484 4.457774 6.956517 5.312537 4.476206 6.709877 7.259453 5.180164 7.049088 7.892251 6.617043 6.301198 1.817938 1.797122 0.000000 6.309293 9.335287 2.059972 8.306507 3.785454 6.066399 6.904893 4.661841 6.984624 4.485906 6.572328 5.067912 5.758463 6.684418 8.164507 3.312622 10.579756 1.098600 7.946329 4.055613 7.371089 4.827280 7.261936 6.963504 4.639967 5.131250 5.752912 6.807875 6.312781 7.733054 5.801077 11.375904 10.600600 10.814777 0.000000 5.472086 8.625771 2.133397 7.283716 2.698013 6.128227 6.595442 4.660357 6.429740 4.157964 6.105720 4.750330 5.029230 7.027056 7.361189 2.731657 9.718359 1.102460 7.692916 4.465793 6.975732 4.760378 6.916167 6.212318 3.991079 5.061289 4.761567 7.109998 6.930421 8.049361 4.811345 10.602628 9.590960 9.929598 1.817779 0.000000 5.332168 8.797037 2.132962 7.861874 2.710954 6.210429 6.916065 4.893139 6.588283 4.128033 6.823675 5.515721 5.195512 7.140133 7.691563 2.730734 10.000890 1.102579 7.983953 4.552934 6.861394 4.306808 7.706162 7.062780 5.003402 5.919676 5.290954 7.473114 6.863392 8.090240 4.660937 10.765387 9.882474 10.386506 1.817631 1.797512 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C12H19NO5</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="0.246128"
                                 y3="-2.157631"
                                 z3="-0.944565">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.663967"
                                 y3="-0.53464"
                                 z3="-0.61019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-3.596895"
                                 y3="-0.235316"
                                 z3="-0.058983">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="2.577802"
                                 y3="-1.112359"
                                 z3="1.364302">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-2.426899"
                                 y3="-2.233883"
                                 z3="0.060272">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-0.074444"
                                 y3="1.947722"
                                 z3="-0.839561">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.076962"
                                 y3="1.435917"
                                 z3="-0.031648">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.238567"
                                 y3="1.306644"
                                 z3="-0.150695">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.316232"
                                 y3="-0.044532"
                                 z3="-0.4846">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.234792"
                                 y3="-0.177252"
                                 z3="-0.614298">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.615468"
                                 y3="1.542915"
                                 z3="1.466584">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.945872"
                                 y3="1.451455"
                                 z3="1.385988">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.074042"
                                 y3="-0.910117"
                                 z3="-0.194891">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.151933"
                                 y3="3.425985"
                                 z3="-0.90191">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.535611"
                                 y3="-0.635284"
                                 z3="0.205324">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.437843"
                                 y3="-0.994531"
                                 z3="-0.166097">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.921972"
                                 y3="-1.065713"
                                 z3="-0.030504">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.828088"
                                 y3="-0.979786"
                                 z3="0.31347">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.983386"
                                 y3="2.02712"
                                 z3="-0.246348">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.181705"
                                 y3="1.786476"
                                 z3="-0.454666">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.498353"
                                 y3="-0.030245"
                                 z3="-1.571849">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.255509"
                                 y3="-0.160529"
                                 z3="-1.724021">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.933115"
                                 y3="2.510492"
                                 z3="1.893435">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.055765"
                                 y3="0.745092"
                                 z3="2.088423">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.347843"
                                 y3="0.602616"
                                 z3="1.967309">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.421612"
                                 y3="2.366546"
                                 z3="1.779706">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.035779"
                                 y3="-1.134179"
                                 z3="0.891421">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.22486"
                                 y3="3.93249"
                                 z3="0.090022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.034374"
                                 y3="3.715265"
                                 z3="-1.499229">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.744938"
                                 y3="3.811987"
                                 z3="-1.417565">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-0.500951"
                                 y3="-2.755804"
                                 z3="-0.669462">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="5.679026"
                                 y3="-0.907084"
                                 z3="-0.811069">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.807056"
                                 y3="-2.137495"
                                 z3="0.201928">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="5.179554"
                                 y3="-0.521261"
                                 z3="0.893796">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-5.616929"
                                 y3="-0.215779"
                                 z3="0.344214">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-4.697228"
                                 y3="-1.461438"
                                 z3="1.296477">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-5.046834"
                                 y3="-1.7519"
                                 z3="-0.44262">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a31" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a17 a34" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a17 a32" order="S"/>
                           <bond atomRefs2="a18 a37" order="S"/>
                           <bond atomRefs2="a18 a36" order="S"/>
                           <bond atomRefs2="a18 a35" order="S"/>
                        </bondArray>
                        <formula concise="C12H19NO5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">238.13209999999987</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H19NO5/c1-13-6-4-5-7(13)9(12(16)18-3)10(14)8(6)11(15)17-2/h6-10,14H,4-5H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,17,18,11,12,7,8,9,10,13,15,16,6,1,4,5,2,3/E:(2,3)(4,5)(6,7)(8,9)(11,12)(15,16)(17,18)/CRV:11.3,12.3,15.1,16.1/rA:37OOOO1O1NCCCCCCCCC3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s8;s7;s8s11;s1s9s10;s6;s2s4s9;s3s5s10;s2;s3;s7;s8;s9;s10;s11;s11;s12;s12;s13;s14;s14;s14;s1;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6585912 0.2854084 0.2275583</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= 10731 NPrTT= 54391 LenC2= 9772 LenP2D= 31835.</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= 218 RedAO= T EigKep= 1.16D-03 NBF= 218</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218</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= 213 213 214 214 214 MxSgAt= 37 MxSgA2= 37.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-898.058372214899</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-898.163170094437</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.104797879538</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-898.228264917917</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.065094823480</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-897.680560662872</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.547704255045</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-898.378186165391</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.697625502518</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-898.417403846942</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.039217681551</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-898.420225787100</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002821940158</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-898.420344807980</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000119020880</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-898.420353588504</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008780525</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-898.420361757994</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008169490</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-898.420540062246</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000178304252</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-898.420540720207</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000657961</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-898.420540423901</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000296307</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-898.420540802204</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000378304</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-898.420540813660</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000011456</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-898.420540814334</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000674</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-898.420540814472</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000137</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-898.420540814434</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000038</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">-898.420540814</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.942468602906e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.045591981297e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.781047905388e+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=290340052.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      164176 IEndB=      164176 NGot=   939524096 MDV=   654435665</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   654435665 LenY=   654387700</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=  23871 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    37.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     38 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=1111111111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 939523504 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=290186745.</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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">111 vectors produced by pass 0 Test12= 1.03D-14 1.00D-09 XBig12= 1.58D+02 4.11D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 111 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">111 vectors produced by pass 1 Test12= 1.03D-14 1.00D-09 XBig12= 8.78D+01 2.48D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">111 vectors produced by pass 2 Test12= 1.03D-14 1.00D-09 XBig12= 2.13D-01 4.12D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">111 vectors produced by pass 3 Test12= 1.03D-14 1.00D-09 XBig12= 6.95D-05 5.76D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">69 vectors produced by pass 4 Test12= 1.03D-14 1.00D-09 XBig12= 4.43D-09 6.45D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">4 vectors produced by pass 5 Test12= 1.03D-14 1.00D-09 XBig12= 5.19D-13 7.73D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 1.03D-14 1.00D-09 XBig12= 3.78D-16 1.50D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.24D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 519 with 114 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 146.86 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">178.794 -3.793 144.038 -5.356 -2.626 117.740</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">250.859 -11.232 245.253 -14.503 -17.100 223.034</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">PT2955.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-02-15T05:49:47.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="37">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="37">O 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="37">-0.455715 -0.260771 -0.262739 -0.247245 -0.257799 -0.057126 -0.201505 -0.178662 -0.196244 -0.213488 -0.501917 -0.491349 -0.179557 -0.651024 0.205821 0.185787 -0.507219 -0.501584 0.255308 0.266415 0.293055 0.296328 0.230161 0.259396 0.220921 0.233488 0.247375 0.198385 0.231479 0.232604 0.364947 0.233100 0.246879 0.235849 0.235761 0.245553 0.245332</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="18">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="18">O 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="18">-0.090769 -0.260771 -0.262739 -0.247245 -0.257799 -0.057126 0.053804 0.087753 0.096810 0.082840 -0.012360 -0.036939 0.067818 0.011445 0.205821 0.185787 0.208609 0.225062</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">-7.77781298e-01 1.29317642e+00 2.58041774e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.78793744e+02 -3.79257996e+00 1.44037823e+02 -5.35610888e+00 -2.62605378e+00 1.17739988e+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">-0.0005 -0.0004 0.0006 0.6413 7.4659 13.3778 29.0021 34.5170 64.9682</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="105">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="105">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="105">28.9750 34.4560 64.9644 92.3462 93.8094 108.1921 111.3820 124.7246 138.3233 166.7883 193.5265 197.1931 209.1549 216.5692 239.5422 252.5097 267.4133 296.4099 325.2431 345.5633 371.0178 391.5233 416.0689 490.7264 523.8426 546.6040 583.4560 614.2628 670.4510 701.1755 718.5421 722.7659 753.9912 786.9600 827.1521 844.3782 854.8817 858.8732 907.8384 948.5919 954.9329 969.7145 986.4040 1004.1163 1019.8972 1038.0891 1040.8651 1083.5738 1102.5265 1106.0027 1112.6666 1112.7925 1124.7369 1127.6030 1148.7611 1149.1597 1164.3191 1172.9260 1181.0915 1191.8623 1212.2939 1233.1131 1242.8835 1257.5335 1271.4281 1276.5267 1288.1069 1298.9103 1310.9513 1326.4939 1341.0124 1349.4731 1404.0449 1420.8347 1421.8873 1432.0470 1452.1890 1452.9414 1462.8206 1463.8007 1467.6157 1470.0041 1484.0049 1491.1966 1604.3762 1633.6615 2892.3198 2977.3576 2993.5997 3004.2641 3007.9423 3009.0357 3019.8444 3029.4952 3052.2463 3060.1756 3069.9418 3077.8796 3084.6437 3086.8121 3106.1867 3113.4739 3149.2962 3153.7079 3488.6405</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="105">4.9619 5.3326 5.5208 2.3931 1.8851 1.7586 1.1933 3.4171 3.9899 3.3125 3.3963 1.7514 1.9362 2.3673 4.0346 4.3828 3.6541 3.8070 4.6643 3.8195 6.0782 6.0709 4.2730 4.1215 3.3975 1.1369 3.5076 3.7469 5.6739 5.1204 4.2042 5.0273 4.3666 2.5160 4.7822 5.3306 2.0097 2.9714 5.9608 4.8768 3.3992 2.1719 4.4198 4.0809 2.3217 2.2890 2.8731 2.2150 1.8571 1.6998 1.2727 1.2678 2.0933 1.8877 1.4500 1.4557 1.4878 2.2898 1.8029 1.9541 1.5568 1.2642 1.5343 1.5690 1.4242 1.3625 1.4269 1.3229 1.3882 1.5793 1.5585 1.3140 1.5819 1.2027 1.1945 1.1598 1.0502 1.0500 1.0514 1.0505 1.0616 1.0662 1.0533 1.0864 9.0573 8.9434 1.0528 1.0818 1.0823 1.0295 1.0594 1.0293 1.0636 1.0769 1.0875 1.1023 1.0851 1.0931 1.1003 1.1010 1.1044 1.1048 1.1048 1.1053 1.0649</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="105">0.0025 0.0037 0.0137 0.0120 0.0098 0.0121 0.0087 0.0313 0.0450 0.0543 0.0749 0.0401 0.0499 0.0654 0.1364 0.1646 0.1540 0.1971 0.2907 0.2687 0.4930 0.5483 0.4358 0.5848 0.5493 0.2001 0.7035 0.8330 1.5027 1.4832 1.2789 1.5473 1.4626 0.9181 1.9277 2.2392 0.8653 1.2914 2.8945 2.5855 1.8263 1.2033 2.5338 2.4242 1.4229 1.4533 1.8340 1.5323 1.3300 1.2250 0.9284 0.9250 1.5602 1.4142 1.1274 1.1326 1.1883 1.8560 1.4818 1.6355 1.3481 1.1326 1.3964 1.4618 1.3565 1.3082 1.3949 1.3150 1.4057 1.6373 1.6513 1.4099 1.8374 1.4305 1.4229 1.4013 1.3049 1.3060 1.3255 1.3262 1.3473 1.3575 1.3666 1.4234 13.7361 14.0630 5.1891 5.6499 5.7148 5.4746 5.6476 5.4908 5.7147 5.8230 5.9691 6.0819 6.0251 6.1014 6.1681 6.1813 6.2779 6.3098 6.4560 6.4772 7.6358</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="105">2.4557 1.3395 2.4792 0.2294 0.5715 0.3160 0.2106 0.1079 2.7980 1.2180 4.8447 1.4491 1.6459 5.8794 0.5775 2.0608 15.3758 2.9939 34.5516 2.5671 10.1489 4.6937 3.0959 17.4810 5.4084 177.5177 20.1231 12.1045 2.0111 17.4967 1.9644 5.2504 6.8512 19.4722 4.8198 5.3448 2.9877 1.4580 11.2092 44.7655 29.1247 1.3501 2.9901 56.0454 31.1229 2.3984 1.6890 30.4331 19.0615 8.3595 1.1949 0.7831 129.6044 171.0824 33.9153 3.3417 24.6398 239.6179 46.3078 10.6500 6.8090 10.0231 106.5442 40.3994 16.4867 43.9867 2.9107 4.0490 8.1643 27.7812 7.3987 17.6726 35.2208 26.2728 18.6500 5.7025 14.1952 14.3031 10.4698 11.3458 8.5893 9.9674 3.3507 33.7963 145.4069 146.3840 100.5345 13.6461 17.4979 37.4774 23.2126 29.9453 32.2290 45.6821 27.2035 2.8468 5.8180 2.6660 37.8686 41.7981 25.2472 21.9140 17.0320 13.6021 51.6390</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="37">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>
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                        <array dataType="xsd:double" id="a1.72" size="3">0.000009214 -0.000005518 -0.000002276</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.73" size="3">-0.000006330 -0.000011263 0.000009221</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="3.661669"
                        y3="0.566415"
                        z3="0.593579"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-3.592238"
                        y3="0.115107"
                        z3="0.054414"/>
                  <atom elementType="O"
                        id="a4"
                        x3="2.553729"
                        y3="1.19637"
                        z3="-1.352637"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-2.470778"
                        y3="2.144362"
                        z3="0.011541"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-0.015443"
                        y3="-2.012183"
                        z3="0.735438"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.120012"
                        y3="-1.440985"
                        z3="-0.055054"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.197421"
                        y3="-1.372213"
                        z3="0.076601"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.32579"
                        y3="0.025488"
                        z3="0.456079"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.227106"
                        y3="0.091623"
                        z3="0.599279"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.654903"
                        y3="-1.499045"
                        z3="-1.554863"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.907822"
                        y3="-1.448398"
                        z3="-1.465594"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.062091"
                        y3="0.871887"
                        z3="0.205326"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.057372"
                        y3="-3.493191"
                        z3="0.738752"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.527811"
                        y3="0.672462"
                        z3="-0.213576"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.451192"
                        y3="0.897045"
                        z3="0.188099"/>
                  <atom elementType="C"
                        id="a17"
                        x3="4.904193"
                        y3="1.150295"
                        z3="0.031556"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-4.842402"
                        y3="0.844095"
                        z3="-0.283905"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.041181"
                        y3="-2.018364"
                        z3="0.132837"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-2.127553"
                        y3="-1.886323"
                        z3="0.364162"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.512773"
                        y3="-0.027881"
                        z3="1.541285"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.242749"
                        y3="0.030051"
                        z3="1.707502"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.99375"
                        y3="-2.440875"
                        z3="-2.021173"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.073416"
                        y3="-0.666655"
                        z3="-2.145659"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.332377"
                        y3="-0.586892"
                        z3="-2.011124"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.363242"
                        y3="-2.358175"
                        z3="-1.894117"/>
                  <atom elementType="H"
                        id="a27"
                        x3="0.013921"
                        y3="1.13822"
                        z3="-0.871005"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-0.122364"
                        y3="-3.961236"
                        z3="-0.272438"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-0.930137"
                        y3="-3.827228"
                        z3="1.326863"/>
                  <atom elementType="H"
                        id="a30"
                        x3="0.850617"
                        y3="-3.877855"
                        z3="1.235608"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-0.55478"
                        y3="2.682784"
                        z3="0.755342"/>
                  <atom elementType="H"
                        id="a32"
                        x3="5.668094"
                        y3="0.978808"
                        z3="0.802674"/>
                  <atom elementType="H"
                        id="a33"
                        x3="4.762757"
                        y3="2.227445"
                        z3="-0.157366"/>
                  <atom elementType="H"
                        id="a34"
                        x3="5.170802"
                        y3="0.649577"
                        z3="-0.914651"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-5.612909"
                        y3="0.063207"
                        z3="-0.342677"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-4.72721"
                        y3="1.367669"
                        z3="-1.247242"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-5.076327"
                        y3="1.579886"
                        z3="0.503224"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a31" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a17 a34" order="S"/>
                  <bond atomRefs2="a17 a33" order="S"/>
                  <bond atomRefs2="a17 a32" order="S"/>
                  <bond atomRefs2="a18 a37" order="S"/>
                  <bond atomRefs2="a18 a36" order="S"/>
                  <bond atomRefs2="a18 a35" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">238.13209999999987</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C12H19NO5/c1-13-6-4-5-7(13)9(12(16)18-3)10(14)8(6)11(15)17-2/h6-10,14H,4-5H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,17,18,11,12,7,8,9,10,13,15,16,6,1,4,5,2,3/E:(2,3)(4,5)(6,7)(8,9)(11,12)(15,16)(17,18)/CRV:11.3,12.3,15.1,16.1/rA:37OOOO1O1NCCCCCCCCC3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s8;s7;s8s11;s1s9s10;s6;s2s4s9;s3s5s10;s2;s3;s7;s8;s9;s10;s11;s11;s12;s12;s13;s14;s14;s14;s1;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
