<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:compchem="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        convention="convention:compchem"
        id="gaussian.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2030</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000224408</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">2-Dec-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-2.9893"
                        y3="-2.82774"
                        z3="-0.50155"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.96684"
                        y3="-2.23414"
                        z3="1.39933"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-2.77964"
                        y3="0.43513"
                        z3="0.3967"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.72998"
                        y3="-0.27587"
                        z3="-0.0994"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.11711"
                        y3="0.98396"
                        z3="-0.90093"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.62672"
                        y3="-0.40497"
                        z3="1.15031"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.24676"
                        y3="-0.24283"
                        z3="0.32175"/>
                  <atom elementType="C"
                        id="a8"
                        x3="3.60158"
                        y3="0.95593"
                        z3="-1.29063"/>
                  <atom elementType="C"
                        id="a9"
                        x3="4.11163"
                        y3="-0.43335"
                        z3="0.76393"/>
                  <atom elementType="C"
                        id="a10"
                        x3="4.49965"
                        y3="0.80586"
                        z3="-0.05473"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.69784"
                        y3="-0.42029"
                        z3="-0.87099"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.17822"
                        y3="-0.60467"
                        z3="-0.47531"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.33462"
                        y3="-1.91528"
                        z3="0.29554"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.99763"
                        y3="1.73558"
                        z3="-0.31131"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.42699"
                        y3="2.79694"
                        z3="0.69913"/>
                  <atom elementType="H"
                        id="a16"
                        x3="1.90089"
                        y3="-1.17194"
                        z3="-0.74466"/>
                  <atom elementType="H"
                        id="a17"
                        x3="1.9056"
                        y3="1.88978"
                        z3="-0.30236"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.49356"
                        y3="1.06286"
                        z3="-1.80955"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.36754"
                        y3="-1.32342"
                        z3="1.70915"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.43603"
                        y3="0.43771"
                        z3="1.84098"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.02721"
                        y3="0.70541"
                        z3="0.84723"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.05843"
                        y3="-1.04441"
                        z3="1.06955"/>
                  <atom elementType="H"
                        id="a23"
                        x3="3.86398"
                        y3="1.88064"
                        z3="-1.83712"/>
                  <atom elementType="H"
                        id="a24"
                        x3="3.78959"
                        y3="0.1211"
                        z3="-1.99265"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.33047"
                        y3="-1.34968"
                        z3="0.18281"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.73491"
                        y3="-0.4935"
                        z3="1.67549"/>
                  <atom elementType="H"
                        id="a27"
                        x3="5.55917"
                        y3="0.73875"
                        z3="-0.36305"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.41988"
                        y3="1.7109"
                        z3="0.57734"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-0.37681"
                        y3="-1.28984"
                        z3="-1.48068"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-0.61715"
                        y3="0.45566"
                        z3="-1.54551"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-2.79566"
                        y3="-0.67525"
                        z3="-1.41705"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-2.20603"
                        y3="0.57255"
                        z3="1.23879"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-2.09977"
                        y3="2.08222"
                        z3="-0.86889"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-3.80575"
                        y3="1.57606"
                        z3="-1.06154"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-4.28243"
                        y3="2.45199"
                        z3="1.29803"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-2.62388"
                        y3="3.0541"
                        z3="1.3987"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-3.7332"
                        y3="3.71926"
                        z3="0.19264"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-3.13383"
                        y3="-3.7018"
                        z3="-0.0522"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a38" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a3 a32" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a34" order="S"/>
                  <bond atomRefs2="a14 a33" order="S"/>
                  <bond atomRefs2="a15 a35" order="S"/>
                  <bond atomRefs2="a15 a37" order="S"/>
                  <bond atomRefs2="a15 a36" order="S"/>
               </bondArray>
               <formula concise="C12H23NO2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">190.13389999999993</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/C12H23NO2/c1-2-13-11(12(14)15)9-8-10-6-4-3-5-7-10/h10-11,13-14H,2-9H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,14,10,8,9,5,6,7,11,4,12,13,3,1,2/E:(4,5)(6,7)/CRV:12.3,15.1/rA:38OO1NCCCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s5;s6;s8s9;s7;s3s11;s1s2s12;s3;s14;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s3;s14;s14;s15;s15;s15;s1;/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-13006.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=000224408.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000224408</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="38">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="38">16 16 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 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="38">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 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="38">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 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="38">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="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 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 14 14 14 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="38">13 38 13 12 14 32 5 6 7 16 8 17 18 9 19 20 11 21 22 10 23 24 10 25 26 27 28 12 29 30 13 31 15 33 34 35 36 37</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="38">1.3771 0.9934 1.2064 1.4843 1.4967 1.0281 1.5426 1.5436 1.5422 1.1174 1.535 1.1061 1.1048 1.5346 1.1059 1.1061 1.5318 1.1061 1.1123 1.5351 1.1057 1.1069 1.5351 1.1069 1.1059 1.1055 1.1068 1.5434 1.1095 1.1085 1.5285 1.1283 1.527 1.1123 1.1142 1.0998 1.0957 1.0959</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="73">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 A73</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="73">13 12 12 14 5 5 5 6 6 7 4 4 4 8 8 17 4 4 4 9 9 19 4 4 4 11 11 21 5 5 5 10 10 23 6 6 6 10 10 25 8 8 8 9 9 27 7 7 7 12 12 29 3 3 3 11 11 13 1 1 2 3 3 3 15 15 33 14 14 14 35 35 36</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="73">1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 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 14 14 14 14 14 14 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="73">38 14 32 32 6 7 16 7 16 16 8 17 18 17 18 18 9 19 20 19 20 20 11 21 22 21 22 22 10 23 24 23 24 24 10 25 26 25 26 26 9 27 28 27 28 28 12 29 30 29 30 30 11 13 31 13 31 31 2 12 12 15 33 34 33 34 34 35 36 37 36 37 37</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="73">112.976 112.9409 110.4108 110.6452 110.0718 111.455 108.452 109.8422 108.156 108.7832 111.0825 109.8553 110.1218 109.7092 109.7743 106.1784 111.0903 110.025 109.9781 109.7944 109.7621 106.0673 112.2072 109.8155 109.3295 110.2937 109.6085 105.3547 111.2938 109.8595 109.8192 109.9278 109.726 106.0804 111.3417 109.803 109.8045 109.775 109.9397 106.0385 111.1253 110.0042 109.7352 109.9982 109.7149 106.1398 113.9349 109.8928 109.7171 108.9536 108.6763 105.3004 117.101 105.2433 108.2056 109.2606 108.5647 108.1365 119.9594 108.9578 131.0619 109.3819 112.9765 107.4438 110.0031 109.9462 107.0111 111.1649 112.3037 110.9595 107.2213 107.3577 107.5993</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="73">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="110">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 D107 D108 D109 D110</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="110">38 38 14 14 14 32 32 32 12 12 12 32 32 32 6 6 6 7 7 7 16 16 16 5 5 5 7 7 7 16 16 16 5 5 5 6 6 6 16 16 16 4 4 4 17 17 17 18 18 18 4 4 4 19 19 19 20 20 20 4 4 4 21 21 21 22 22 22 5 5 5 23 23 23 24 24 24 6 6 6 25 25 25 26 26 26 7 7 7 29 29 29 30 30 30 3 3 11 11 31 31 3 3 3 33 33 33 34 34 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="110">1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="110">13 13 12 12 12 12 12 12 14 14 14 14 14 14 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 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 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="110">2 12 11 13 31 11 13 31 15 33 34 15 33 34 8 17 18 8 17 18 8 17 18 9 19 20 9 19 20 9 19 20 11 21 22 11 21 22 11 21 22 10 23 24 10 23 24 10 23 24 10 25 26 10 25 26 10 25 26 12 29 30 12 29 30 12 29 30 9 27 28 9 27 28 9 27 28 8 27 28 8 27 28 8 27 28 3 13 31 3 13 31 3 13 31 1 2 1 2 1 2 35 36 37 35 36 37 35 36 37</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="110">2.2428 -179.2443 71.292 -167.1396 -51.7189 -53.1804 68.3881 -176.1913 -171.9646 -49.0746 68.7205 -47.6204 75.2696 -166.9352 56.6925 -64.8748 178.5226 178.8254 57.2581 -59.3445 -61.4492 176.9835 60.3809 -56.6276 -178.4224 65.0945 -179.7106 58.4946 -57.9885 61.6965 -60.0983 -176.5814 70.0882 -52.9568 -168.0864 -167.6464 69.3085 -45.821 -49.441 -172.486 72.3844 -56.3297 -178.3162 65.3743 65.3229 -56.6636 -172.9731 -178.3622 59.6513 -56.6582 56.2025 -65.5842 178.1984 178.1317 56.345 -59.8724 -65.6456 172.5677 56.3503 171.3557 48.7724 -66.5548 -65.869 171.5477 56.2206 49.6897 -72.8936 171.7792 55.2023 177.2639 -66.3195 177.1492 -60.7891 55.6274 -66.5559 55.5057 171.9223 -55.1604 -177.2256 66.3733 66.6425 -55.4227 -171.8238 -177.078 60.8568 -55.5444 54.4079 -65.0427 177.2345 177.5043 58.0537 -59.6691 -68.2532 172.2961 54.5734 125.2112 -56.4977 -108.2485 70.0426 9.743 -171.9659 -52.4043 67.7262 -171.8034 -177.0456 -56.9151 63.5554 65.3531 -174.5164 -54.0459</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="110">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">228</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">228</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">38</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 9316 NPrTT= 46137 LenC2= 8464 LenP2D= 27440.</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= 196 RedAO= T EigKep= 1.42D-03 NBF= 196</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196</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 11 out of a maximum of 228</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="108">0.00153 0.00244 0.00283 0.00394 0.00411 0.00447 0.00458 0.00479 0.00570 0.00697 0.01309 0.01797 0.01866 0.02014 0.03328 0.03512 0.03597 0.03647 0.03823 0.04077 0.04125 0.04262 0.04405 0.04488 0.04720 0.04757 0.04774 0.04800 0.04830 0.05265 0.05456 0.05479 0.05547 0.05573 0.05622 0.05912 0.06410 0.06765 0.08022 0.08064 0.08123 0.08190 0.08262 0.08360 0.08533 0.08574 0.08648 0.08945 0.12023 0.12131 0.12165 0.12425 0.12563 0.12741 0.14153 0.15124 0.15955 0.15997 0.16025 0.16093 0.17371 0.17524 0.18514 0.20786 0.21516 0.21858 0.22150 0.22612 0.23407 0.26141 0.27035 0.27239 0.27725 0.28206 0.28671 0.28712 0.28851 0.29048 0.29566 0.30126 0.30609 0.31152 0.31897 0.32106 0.32224 0.32415 0.32548 0.32754 0.32850 0.32932 0.32938 0.32962 0.32972 0.33021 0.33045 0.33048 0.33075 0.33099 0.33113 0.33306 0.33730 0.34129 0.34179 0.34792 0.42916 0.47661 0.48940 0.86377</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-4.17502027D-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">0.00077017 0.00000031</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000078 0.00000076</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="221">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 A73 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 D107 D108 D109 D110</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="221">2.64726 1.88195 2.36429 2.77442 2.77897 1.94170 2.93323 2.93237 2.93082 2.10483 2.92590 2.10083 2.09253 2.92285 2.09478 2.09988 2.91650 2.09856 2.09668 2.92240 2.09316 2.09783 2.92359 2.09781 2.09307 2.09295 2.09779 2.98056 2.09344 2.09080 2.87855 2.09409 2.90856 2.11492 2.09586 2.08574 2.09202 2.08819 1.90462 2.05210 1.96869 2.00407 1.92130 1.96984 1.87877 1.92378 1.88053 1.88662 1.95629 1.89609 1.92674 1.90745 1.91117 1.86364 1.96410 1.91310 1.89591 1.92259 1.90438 1.86065 1.99771 1.89738 1.89214 1.90959 1.91027 1.85103 1.94676 1.92004 1.90436 1.92460 1.90297 1.86303 1.93998 1.90781 1.92094 1.90503 1.92541 1.86294 1.93639 1.92482 1.90535 1.92597 1.90470 1.86502 1.98708 1.92724 1.92462 1.89022 1.86636 1.86323 2.02958 1.88617 1.90575 1.90008 1.86310 1.87363 2.12976 1.94602 2.20675 1.92668 1.98002 1.88710 1.90230 1.90993 1.85566 1.92576 1.93679 1.93492 1.88440 1.90003 1.88042 -0.00693 3.09828 0.95098 3.09283 -1.15759 -1.44299 0.69886 2.73162 3.02790 -1.11443 0.93916 -0.87600 1.26486 -2.96474 0.94488 -1.16469 3.08047 3.10239 0.99281 -1.04522 -1.10036 3.07325 1.03522 -0.94941 -3.09528 1.16118 -3.13349 1.00382 -1.02290 1.09475 -1.05112 -3.07784 1.08748 -1.05323 -3.05804 -3.03957 1.10289 -0.90191 -0.98840 -3.12912 1.14926 -0.96756 -3.10898 1.13589 1.13543 -1.00599 -3.04431 -3.11198 1.02978 -1.00853 0.96794 -1.13604 3.10640 3.10848 1.00450 -1.03624 -1.13779 3.04142 1.00067 3.07699 0.94641 -1.10855 -1.07211 3.08050 1.02554 0.94921 -1.18136 3.04686 0.96490 3.10431 -1.13481 3.10372 -1.04006 1.00400 -1.13936 1.00005 3.04411 -0.96116 -3.09990 1.13894 1.14446 -0.99428 -3.03863 -3.09704 1.04741 -0.99693 0.96464 -1.16992 3.09582 3.11551 0.98095 -1.03649 -1.16551 2.98312 0.96567 2.73366 -0.44627 -1.33051 1.77274 0.68014 -2.49979 -1.02022 1.06771 -3.12652 3.07726 -1.11799 0.97096 1.05467 -3.14058 -1.05163</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">0.000055 0.000009 0.003189 0.000770</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">-8.267840e-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 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 14 14 14 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="38">13 38 13 12 14 32 5 6 7 16 8 17 18 9 19 20 11 21 22 10 23 24 10 25 26 27 28 12 29 30 13 31 15 33 34 35 36 37</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="38">1.4009 0.9959 1.2511 1.4682 1.4706 1.0275 1.5522 1.5517 1.5509 1.1138 1.5483 1.1117 1.1073 1.5467 1.1085 1.1112 1.5433 1.1105 1.1095 1.5465 1.1077 1.1101 1.5471 1.1101 1.1076 1.1075 1.1101 1.5772 1.1078 1.1064 1.5233 1.1081 1.5391 1.1192 1.1091 1.1037 1.107 1.105</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="38">-DE/DX =   -0.0001|-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|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="73">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 A73</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="73">13 12 12 14 5 5 5 6 6 7 4 4 4 8 8 17 4 4 4 9 9 19 4 4 4 11 11 21 5 5 5 10 10 23 6 6 6 10 10 25 8 8 8 9 9 27 7 7 7 12 12 29 3 3 3 11 11 13 1 1 2 3 3 3 15 15 33 14 14 14 35 35 36</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="73">1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 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 14 14 14 14 14 14 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="73">38 14 32 32 6 7 16 7 16 16 8 17 18 17 18 18 9 19 20 19 20 20 11 21 22 21 22 22 10 23 24 23 24 24 10 25 26 25 26 26 9 27 28 27 28 28 12 29 30 29 30 30 11 13 31 13 31 31 2 12 12 15 33 34 33 34 34 35 36 37 36 37 37</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="73">109.1266 117.5769 112.7978 114.8245 110.0821 112.8635 107.6458 110.2244 107.7462 108.0956 112.0871 108.6377 110.3943 109.2888 109.5018 106.7787 112.5344 109.6128 108.6277 110.1565 109.1132 106.6071 114.4604 108.7116 108.4114 109.4113 109.4507 106.056 111.541 110.01 109.1118 110.2712 109.0322 106.7437 111.1526 109.3094 110.0616 109.15 110.3178 106.7389 110.9469 110.284 109.1688 110.3501 109.1314 106.8576 113.8515 110.423 110.2725 108.3015 106.9345 106.7555 116.2862 108.0694 109.1912 108.8666 106.7478 107.3508 122.0263 111.4988 126.4377 110.3904 113.4466 108.1231 108.994 109.4309 106.3213 110.338 110.9699 110.8627 107.968 108.8637 107.7402</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="73">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="109">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 D107 D108 D109</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="109">38 38 14 14 14 32 32 32 12 12 12 32 32 32 6 6 6 7 7 7 16 16 16 5 5 5 7 7 7 16 16 16 5 5 5 6 6 6 16 16 16 4 4 4 17 17 17 18 18 18 4 4 4 19 19 19 20 20 20 4 4 4 21 21 21 22 22 22 5 5 5 23 23 23 24 24 24 6 6 6 25 25 25 26 26 26 7 7 7 29 29 29 30 30 30 3 3 11 11 31 31 3 3 3 33 33 33 34 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="109">1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="109">13 13 12 12 12 12 12 12 14 14 14 14 14 14 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 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 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="109">2 12 11 13 31 11 13 31 15 33 34 15 33 34 8 17 18 8 17 18 8 17 18 9 19 20 9 19 20 9 19 20 11 21 22 11 21 22 11 21 22 10 23 24 10 23 24 10 23 24 10 25 26 10 25 26 10 25 26 12 29 30 12 29 30 12 29 30 9 27 28 9 27 28 9 27 28 8 27 28 8 27 28 8 27 28 3 13 31 3 13 31 3 13 31 1 2 1 2 1 2 35 36 37 35 36 37 35 36</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="109">-0.3973 177.5184 54.4874 177.2064 -66.3248 -82.6774 40.0416 156.5104 173.4857 -63.852 53.81 -50.1911 72.4712 -169.8669 54.1379 -66.7316 176.4979 177.7536 56.8841 -59.8864 -63.0463 176.0842 59.3137 -54.3969 -177.3463 66.5309 -179.5358 57.5149 -58.6079 62.7247 -60.2247 -176.3475 62.3083 -60.3459 -175.2129 -174.1547 63.1911 -51.6758 -56.631 -179.2852 65.8479 -55.437 -178.1316 65.0816 65.0554 -57.6391 -174.4259 -178.3033 59.0022 -57.7847 55.4588 -65.0903 177.9834 178.103 57.5539 -59.3725 -65.1906 174.2603 57.334 176.2984 54.2256 -63.5153 -61.4275 176.4998 58.7589 54.3857 -67.6871 174.572 55.2849 177.8641 -65.0198 177.8298 -59.591 57.5251 -65.2803 57.2988 174.4149 -55.0707 -177.6115 65.2563 65.5725 -56.9683 -174.1005 -177.447 60.0122 -57.1201 55.2696 -67.0317 177.3771 178.5057 56.2045 -59.3867 -66.7785 170.9202 55.329 156.6271 -25.5695 -76.2327 101.5707 38.969 -143.2276 -58.4544 61.1754 -179.1365 176.3142 -64.056 55.632 60.4284 -179.9419</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="109">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-2.989299"
                                 y3="-2.827741"
                                 z3="-0.501548">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.966837"
                                 y3="-2.23414"
                                 z3="1.399326">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-2.779638"
                                 y3="0.435125"
                                 z3="0.396702">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.72998"
                                 y3="-0.275869"
                                 z3="-0.099402">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.117114"
                                 y3="0.983955"
                                 z3="-0.900929">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.626723"
                                 y3="-0.404972"
                                 z3="1.15031">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.24676"
                                 y3="-0.242829"
                                 z3="0.32175">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="3.601575"
                                 y3="0.955934"
                                 z3="-1.290633">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="4.111633"
                                 y3="-0.43335"
                                 z3="0.763929">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="4.49965"
                                 y3="0.805858"
                                 z3="-0.054729">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.697843"
                                 y3="-0.420291"
                                 z3="-0.87099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.178218"
                                 y3="-0.604666"
                                 z3="-0.475305">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.33462"
                                 y3="-1.915278"
                                 z3="0.295537">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.997627"
                                 y3="1.735582"
                                 z3="-0.311305">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.426993"
                                 y3="2.796937"
                                 z3="0.699129">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="1.900889"
                                 y3="-1.171937"
                                 z3="-0.744655">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.905604"
                                 y3="1.88978"
                                 z3="-0.302361">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.493559"
                                 y3="1.062861"
                                 z3="-1.809551">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.367536"
                                 y3="-1.32342"
                                 z3="1.709151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.436027"
                                 y3="0.437713"
                                 z3="1.840983">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.027214"
                                 y3="0.705405"
                                 z3="0.847226">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.058426"
                                 y3="-1.044405"
                                 z3="1.069554">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.863982"
                                 y3="1.880636"
                                 z3="-1.837122">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.789585"
                                 y3="0.1211"
                                 z3="-1.992654">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.330471"
                                 y3="-1.349678"
                                 z3="0.182813">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.734914"
                                 y3="-0.493496"
                                 z3="1.675486">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="5.559165"
                                 y3="0.738753"
                                 z3="-0.363047">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.419882"
                                 y3="1.710901"
                                 z3="0.577343">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-0.37681"
                                 y3="-1.28984"
                                 z3="-1.480677">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.617154"
                                 y3="0.455657"
                                 z3="-1.545512">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.795662"
                                 y3="-0.675252"
                                 z3="-1.417046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-2.206029"
                                 y3="0.57255"
                                 z3="1.238785">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.099769"
                                 y3="2.082216"
                                 z3="-0.868887">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.805748"
                                 y3="1.576055"
                                 z3="-1.061538">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-4.282432"
                                 y3="2.451986"
                                 z3="1.298034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-2.623878"
                                 y3="3.054104"
                                 z3="1.398698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-3.733199"
                                 y3="3.719256"
                                 z3="0.192636">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-3.133831"
                                 y3="-3.7018"
                                 z3="-0.052199">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a38" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a32" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a15 a35" order="S"/>
                           <bond atomRefs2="a15 a37" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                        </bondArray>
                        <formula concise="C12H23NO2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">190.13389999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H23NO2/c1-2-13-11(12(14)15)9-8-10-6-4-3-5-7-10/h10-11,13-14H,2-9H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,14,10,8,9,5,6,7,11,4,12,13,3,1,2/E:(4,5)(6,7)/CRV:12.3,15.1/rA:38OO1NCCCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s5;s6;s8s9;s7;s3s11;s1s2s12;s3;s14;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s3;s14;s14;s15;s15;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="741">0.000000 2.238551 0.000000 3.390738 2.964941 0.000000 5.380090 4.443812 4.592198 0.000000 6.384668 5.685593 5.095414 1.542555 0.000000 6.335467 4.950622 5.522900 1.543566 2.529111 0.000000 4.222756 3.166465 3.102310 1.542207 2.549150 2.525277 0.000000 7.640581 6.958424 6.621044 2.537565 1.535018 2.959832 3.910447 0.000000 7.599854 6.371371 6.955481 2.538191 2.959495 1.534618 3.894748 2.532093 0.000000 8.335889 7.291867 7.302689 2.973752 2.534611 2.534972 4.396425 1.535096 1.535055 0.000000 3.344110 3.170919 2.583147 2.551574 3.145916 3.890839 1.531795 4.533772 5.079782 5.402190 0.000000 2.366559 2.492811 1.484341 3.939977 4.599429 5.076412 2.578127 6.042039 6.413055 6.838156 1.543396 0.000000 1.377148 1.206353 2.394299 4.400524 5.445642 5.256100 3.075922 6.782198 6.630964 7.364409 2.504957 1.528517 0.000000 4.567294 4.443814 1.496657 5.142092 5.203189 6.192867 3.852391 6.716874 7.510125 7.559059 3.201569 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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8068335 0.2737452 0.2309087</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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                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
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               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
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                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
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                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.388289"
                                 y3="2.846074"
                                 z3="0.789877">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="1.914065"
                                 y3="-1.268006"
                                 z3="-0.691963">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.787872"
                                 y3="1.807749"
                                 z3="-0.514016">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.473515"
                                 y3="0.835224"
                                 z3="-1.972839">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.35554"
                                 y3="-1.2196"
                                 z3="1.765866">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.338838"
                                 y3="0.560087"
                                 z3="1.754806">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.031807"
                                 y3="0.582699"
                                 z3="0.830984">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.036622"
                                 y3="-1.182305"
                                 z3="0.991889">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.803715"
                                 y3="1.783517"
                                 z3="-2.002647">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.826394"
                                 y3="0.003891"
                                 z3="-1.98937">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.37697"
                                 y3="-1.24571"
                                 z3="0.284534">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.697881"
                                 y3="-0.268527"
                                 z3="1.736955">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="5.520797"
                                 y3="0.881553"
                                 z3="-0.371807">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.269879"
                                 y3="1.840102"
                                 z3="0.457925">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-0.522894"
                                 y3="-1.390011"
                                 z3="-1.513806">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.69557"
                                 y3="0.377256"
                                 z3="-1.584463">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.885783"
                                 y3="-0.655168"
                                 z3="-1.414818">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-2.586633"
                                 y3="0.354106"
                                 z3="1.356147">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-1.584841"
                                 y3="2.178819"
                                 z3="-0.232441">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.089185"
                                 y3="1.910525"
                                 z3="-1.151789">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-4.459921"
                                 y3="2.588911"
                                 z3="0.850563">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-2.971227"
                                 y3="2.815742"
                                 z3="1.814911">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-3.289931"
                                 y3="3.881572"
                                 z3="0.416856">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-2.636786"
                                 y3="-3.846766"
                                 z3="-0.094823">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a38" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a32" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a15 a37" order="S"/>
                           <bond atomRefs2="a15 a35" order="S"/>
                        </bondArray>
                        <formula concise="C12H23NO2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">190.13389999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H23NO2/c1-2-13-11(12(14)15)9-8-10-6-4-3-5-7-10/h10-11,13-14H,2-9H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,14,10,8,9,5,6,7,11,4,12,13,3,1,2/E:(4,5)(6,7)/CRV:12.3,15.1/rA:38OO1NCCCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s5;s6;s8s9;s7;s3s11;s1s2s12;s3;s14;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s3;s14;s14;s15;s15;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="741">0.000000 2.320916 0.000000 3.632780 2.799027 0.000000 5.033263 4.898364 4.603714 0.000000 6.030778 6.055883 5.083125 1.552199 0.000000 6.048030 5.471827 5.515644 1.551744 2.543877 0.000000 3.917818 3.493094 3.120760 1.550925 2.585609 2.545038 0.000000 7.293153 7.418457 6.627710 2.571763 1.548318 2.974303 3.960944 0.000000 7.308365 6.949824 6.966501 2.576786 2.984987 1.546706 3.937353 2.548678 0.000000 8.019963 7.799099 7.280669 3.013172 2.558741 2.552017 4.443713 1.546468 1.547099 0.000000 3.079953 3.398776 2.587314 2.601826 3.154814 3.949271 1.543345 4.593550 5.174461 5.467344 0.000000 2.418019 2.479823 1.468160 4.013659 4.631236 5.152987 2.615008 6.121077 6.526623 6.913938 1.577246 0.000000 1.400868 1.251126 2.421391 4.502646 5.502361 5.404512 3.120784 6.893046 6.816013 7.504629 2.522268 1.523261 0.000000 4.889636 4.250458 1.470567 4.871348 4.904356 5.825119 3.630409 6.422743 7.152868 7.163874 3.108902 2.513376 3.799840 0.000000 6.078343 5.025771 2.471588 6.067396 6.081919 6.781262 4.832413 7.548722 8.124482 8.122462 4.569347 3.837045 4.874257 1.539145 0.000000 4.781542 5.070314 5.144376 1.113828 2.167508 2.168443 2.172348 2.813428 2.819135 3.384398 2.808777 4.262855 4.562656 5.562596 6.872879 0.000000 6.473754 6.180315 4.861989 2.179029 1.111712 2.824146 2.794190 2.184118 3.398730 2.839744 3.471203 4.739255 5.732986 4.457086 5.437913 3.083482 0.000000 5.717757 6.080212 4.888476 2.198498 1.107319 3.510873 2.843618 2.183610 3.989638 3.512749 2.823109 4.298100 5.325739 4.632015 5.942495 2.501661 1.781233 0.000000 5.730949 5.021336 5.614872 2.188942 3.506101 1.108511 2.761782 3.982408 2.191509 3.514398 4.183838 5.198224 5.130807 6.177798 7.104494 2.497632 3.832094 4.356395 0.000000 6.492463 5.587167 5.332273 2.178128 2.821928 1.111207 2.756392 3.386064 2.180049 2.829845 4.234894 5.272026 5.637498 5.492455 6.241539 3.083673 2.647221 3.836642 1.779800 0.000000 4.611857 3.739750 2.816939 2.177993 2.822193 2.795755 1.110509 4.241395 4.226347 4.585562 2.180449 2.869888 3.559051 3.070363 4.048522 3.087215 2.573131 3.192364 3.133961 2.544388 0.000000 3.543775 2.814634 3.355263 2.173331 3.525175 2.696316 1.109516 4.739397 4.161305 4.997567 2.180220 2.814839 2.740043 4.212599 5.291376 2.523390 3.778233 3.863249 2.444957 2.986331 1.773644 0.000000 8.067988 8.241941 7.140484 3.528354 2.190403 3.981063 4.768643 1.107651 3.512050 2.192123 5.232673 6.720815 7.652862 6.721894 7.787948 3.821056 2.506039 2.515946 5.031661 4.214392 4.917587 5.652817 0.000000 7.173955 7.589436 7.054084 2.850415 2.180642 3.384513 4.291177 1.110126 2.824908 2.177985 4.755258 6.330424 6.984777 6.990144 8.237346 2.637800 3.096150 2.495482 4.214515 4.067067 4.814056 4.965616 1.779821 0.000000 7.194307 7.116991 7.389688 2.859965 3.399303 2.181785 4.272887 2.829292 1.110114 2.180060 5.344292 6.742842 6.909882 7.695923 8.791889 2.649518 4.082245 4.225644 2.506233 3.094606 4.804061 4.398067 3.838755 2.652410 0.000000 8.088822 7.506805 7.667270 3.531900 3.989670 2.189613 4.731168 3.512138 1.107605 2.193241 6.086444 7.340516 7.530271 7.877430 8.716871 3.827301 4.224446 5.037597 2.528228 2.500401 4.890329 4.808062 4.358330 3.836562 1.779719 0.000000 8.952502 8.827648 8.369916 4.019873 3.519672 3.514871 5.500964 2.192203 2.193605 1.107540 6.470042 7.953106 8.518934 8.235090 9.196774 4.210893 3.848738 4.352694 4.359281 3.840662 5.689237 6.016257 2.534077 2.501561 2.502873 2.539045 0.000000 8.427028 7.959421 7.207026 3.418518 2.836525 2.830287 4.626715 2.179745 2.179813 1.110105 5.728127 7.064587 7.745373 6.947781 7.731087 4.066010 2.665722 3.839016 3.838903 2.655044 4.497192 5.228817 2.504980 3.091538 3.092535 2.503083 1.781029 0.000000 2.734840 3.716168 3.498450 2.823623 3.466198 4.228084 2.191425 4.693954 5.284619 5.650053 1.107802 2.193690 2.709718 4.122440 5.609087 2.574700 4.069998 3.024571 4.366998 4.761955 3.103352 2.575792 5.387930 4.591887 5.221448 6.251533 6.556703 6.106719 0.000000 3.972082 4.366207 2.873204 2.891791 2.856151 4.330081 2.188453 4.306087 5.401398 5.376601 1.106401 2.174494 3.454429 2.851268 4.356982 3.211486 3.059354 2.250666 4.804573 4.515725 2.513399 3.099342 4.732442 4.555382 5.644274 6.366959 6.353586 5.564795 1.777088 0.000000 2.505430 3.252852 2.110238 4.771887 5.192741 6.053636 3.530534 6.643843 7.338542 7.609058 2.173246 1.108147 2.134270 2.831088 4.167959 4.892508 5.359146 4.640703 6.156849 6.230571 3.836811 3.822376 7.144376 6.768883 7.482253 8.221625 8.609295 7.806217 2.476497 2.427285 0.000000 3.897549 2.422588 1.027504 4.584532 5.255812 5.227518 3.069815 6.762807 6.741751 7.203512 3.022209 2.092921 2.522668 2.118277 2.678286 5.204065 4.974624 5.272421 5.202836 4.945869 2.618242 3.061815 7.359434 7.241689 7.224925 7.320987 8.306290 7.072959 3.941775 3.496261 2.964181 0.000000 5.285791 4.691994 2.173666 4.135102 3.960761 5.063774 3.136632 5.438336 6.290149 6.167118 2.875471 2.882177 4.226369 1.119169 2.177794 4.932961 3.404728 3.766666 5.573965 4.686651 2.467871 3.927503 5.685633 6.090860 6.894770 7.024288 7.224431 5.905004 3.937788 2.421651 3.334958 2.618545 0.000000 4.975272 4.805339 2.099352 5.385487 5.259694 6.524473 4.238136 6.743880 7.773390 7.675366 3.345770 2.722284 4.123151 1.109079 2.175955 5.945336 4.919655 4.759057 6.924986 6.303603 3.878411 4.891995 6.946378 7.222329 8.232152 8.586706 8.706259 7.533390 4.196480 2.875329 2.587148 2.994118 1.783321 0.000000 6.094581 5.057829 2.721807 6.885222 7.007034 7.638147 5.538668 8.507912 9.036177 9.115447 5.116579 4.083065 4.949154 2.183584 1.103726 7.608081 6.442609 6.800932 7.860855 7.152406 4.861427 5.870344 8.779360 9.132939 9.649630 9.634106 10.199215 8.770649 6.076367 4.999111 4.258392 2.959590 3.099542 2.519630 0.000000 6.324367 4.904928 2.754250 5.956423 6.106721 6.426926 4.737755 7.532001 7.795120 7.897904 4.817723 4.174858 5.003554 2.194107 1.107048 6.843062 5.393419 6.166460 6.682876 5.769608 3.820312 5.070394 7.844684 8.281709 8.534251 8.266439 8.979826 7.431480 5.896020 4.762412 4.741905 2.533383 2.553309 3.103971 1.788192 0.000000 7.004860 6.084567 3.433775 6.552725 6.314648 7.271729 5.486761 7.697593 8.502519 8.307921 5.219209 4.682515 5.854612 2.191221 1.105023 7.404675 5.563393 6.138509 7.727426 6.671237 4.655044 6.086005 7.783035 8.453899 9.224310 9.097864 9.340825 7.830709 6.258876 4.797522 4.909213 3.717514 2.495653 2.527048 1.796651 1.786651 0.000000 0.995887 2.393670 4.356353 5.578672 6.723545 6.419659 4.516619 7.920122 7.664153 8.525906 3.917411 3.283554 1.966838 5.705529 6.792757 5.264677 7.192139 6.507115 5.940327 6.899153 5.221417 3.927773 8.764698 7.758193 7.490139 8.364004 9.432915 8.963706 3.538036 4.881568 3.462756 4.444676 6.118267 5.870966 6.755405 6.938872 7.772748 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.7768248 0.2744547 0.2322953</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= 194 194 194 194 194 MxSgAt= 38 MxSgA2= 38.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="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= 9316 NPrTT= 46137 LenC2= 8454 LenP2D= 27414.</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= 196 RedAO= T EigKep= 1.55D-03 NBF= 196</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196</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= 193 193 193 193 193 MxSgAt= 38 MxSgA2= 38.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-674.956931366082</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-675.107538334532</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.150606968450</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-675.283198627181</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.175660292649</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-674.294690259711</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.988508367470</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-675.257553542505</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.962863282794</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-675.377739658092</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.120186115587</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-675.377981332948</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000241674857</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-675.378216228081</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000234895133</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-675.378231504449</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000015276368</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-675.378278157836</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000046653387</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-675.378278372951</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000215115</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-675.378278446512</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000073562</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-675.378278592563</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000146051</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-675.378278625411</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000032848</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-675.378278625851</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000439</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-675.378278625884</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000033</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-675.378278625861</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000022</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">-675.378278626</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.723606652436e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.674884167938e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.276526380104e+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=190329285.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      136226 IEndB=      136226 NGot=   939524096 MDV=   753017400</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   753017400 LenY=   752978543</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=  19306 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">3.42202291e-01 3.65356419e-01 -5.87680111e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="38">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="38">8 8 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 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015156409 -0.013011268 -0.023557239</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.024421505 -0.005553371 0.067019429</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002096639 0.009981874 -0.011689003</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004671553 0.003198598 0.006559663</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000508628 -0.002688108 -0.005411211</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001099845 -0.005099800 -0.000778148</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001521376 -0.008705455 0.003072509</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002504298 0.006356811 -0.005175335</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005339393 -0.001342654 0.006649212</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006655036 0.000167193 -0.000916308</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002810133 0.004663102 -0.006512550</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012328796 -0.003891536 -0.001255518</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.018786025 0.008964243 -0.055877317</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005333048 -0.008431192 0.002764416</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005171107 0.002500632 -0.000007270</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000535046 0.002284857 0.001767875</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000131526 0.001067518 0.003288541</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000701795 0.000085705 -0.001928021</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001254883 -0.001560083 0.000241262</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000820561 0.003126813 0.000219991</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001427133 0.003559767 0.000082413</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001270427 0.001470048 -0.002864638</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000697672 0.001449647 -0.001089576</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000206424 -0.002259234 -0.000209891</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000652182 -0.001008161 -0.001993918</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001360090 -0.000106772 0.001167190</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001716102 -0.000013325 -0.000520530</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001540252 0.001318409 0.001304883</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000620101 -0.000957299 0.000979149</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001504763 -0.000211874 0.000133225</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006088526 -0.000351034 0.013999110</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000364969 -0.000628899 0.003799646</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001759008 0.001344819 -0.000636855</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003105445 0.000510594 0.002501801</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002560086 -0.003066047 0.000429096</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006472712 0.000861640 0.003573818</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000562641 0.005456423 -0.003061810</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002335519 0.000517419 0.003931912</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.067019429</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.009898353</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">-675.389363155893</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-675.389411142457</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000047986564</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-675.389409741543</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001400913</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-675.389411410101</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001668557</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-675.389411458445</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000048344</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-675.389411463011</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004566</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-675.389411463604</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000593</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-675.389411463631</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000027</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-675.389411463613</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000018</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">-675.389411464</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.718919669610e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.664104549993e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.271381990628e+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=190329285.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      136226 IEndB=      136226 NGot=   939524096 MDV=   753017400</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   753017400 LenY=   752978543</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=  19306 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="196">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="196">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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="196">-18.813916 -18.770276 -13.975677 -10.037866 -9.945780 -9.919544 -9.897091 -9.894497 -9.888224 -9.885603 -9.884723 -9.884717 -9.884505 -9.883399 -9.882466 -1.019756 -0.939672 -0.825808 -0.750845 -0.715786 -0.685861 -0.660760 -0.649633 -0.624161 -0.570553 -0.552918 -0.539702 -0.526067 -0.506285 -0.487362 -0.460963 -0.426316 -0.422866 -0.416232 -0.406854 -0.400749 -0.389690 -0.381396 -0.378446 -0.372907 -0.364153 -0.349093 -0.347314 -0.329698 -0.323758 -0.319650 -0.314905 -0.312335 -0.301569 -0.298041 -0.294144 -0.290689 -0.281130 -0.275940 -0.265748 -0.251363 -0.247948 -0.235048 -0.164186 -0.053294 0.034600 0.068035 0.086572 0.089185 0.099685 0.104563 0.105737 0.110548 0.115889 0.119208 0.125522 0.133689 0.138227 0.145060 0.147293 0.157672 0.158991 0.164813 0.173958 0.178259 0.181650 0.187891 0.188000 0.196240 0.198307 0.199681 0.204783 0.206846 0.210874 0.216108 0.218191 0.226646 0.233180 0.234405 0.246618 0.254622 0.266964 0.276389 0.278924 0.294131 0.299688 0.305144 0.312462 0.315067 0.321646 0.335636 0.347911 0.350370 0.354437 0.364372 0.370877 0.379079 0.384356 0.390116 0.406890 0.418492 0.429479 0.446436 0.452919 0.455154 0.470681 0.481777 0.493290 0.494927 0.501838 0.508472 0.524993 0.532935 0.544840 0.587532 0.596769 0.599237 0.628869 0.669059 0.695153 0.712872 0.727751 0.755063 0.763556 0.791178 0.811795 0.825601 0.843868 0.855922 0.877537 0.895468 0.908009 0.928787 0.951244 0.957676 0.979934 0.987194 1.014745 1.023518 1.034458 1.047017 1.061243 1.073547 1.082377 1.097054 1.098898 1.109611 1.116547 1.127791 1.148373 1.158720 1.173003 1.187506 1.195932 1.225343 1.241720 1.250166 1.303054 1.331523 1.355658 1.419310 1.451605 1.534176 1.545444 1.619907 1.733421 22.406571 22.478916 22.534637 22.577220 22.608391 22.615975 22.636515 22.655820 22.676436 22.685772 22.697861 22.709537 31.530942 41.457855 41.538902</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="196">29.116029 29.117035 22.048342 15.956555 15.958109 15.959996 15.957177 15.958987 15.957151 15.958462 15.958041 15.958335 15.958295 15.957659 15.957059 2.508665 2.848640 1.752251 1.296637 1.440903 1.426932 1.393907 1.497258 1.593742 1.522140 1.526886 1.368690 1.488906 1.390080 1.065299 1.415032 1.708875 1.132905 1.374045 1.277950 1.351229 1.103466 1.036716 1.181520 1.349347 1.169361 1.522580 1.578320 1.365989 1.163879 1.573399 1.248869 1.232221 1.197358 1.227309 1.274704 1.174953 1.569114 1.914004 1.073039 1.397957 1.412710 2.333986 1.686981 2.312125 1.558997 1.181282 1.058698 1.196597 1.139797 1.082941 1.013095 1.041721 1.114622 1.149413 1.664224 1.482485 1.002615 1.263993 1.341344 1.231970 1.207867 1.189543 1.192121 1.304728 1.220703 1.120051 1.378092 1.464955 1.378937 1.387371 1.630400 1.358247 1.300260 1.352011 1.248706 1.255898 1.323747 1.400393 1.521126 1.466687 1.513596 1.489399 1.451762 1.501175 1.579839 1.364637 1.422918 1.770380 1.669913 1.665618 1.541982 1.653918 1.553091 1.598440 1.538866 1.687926 1.952592 1.875214 2.183611 1.990628 2.247851 2.017739 1.954206 2.525238 2.697164 2.501980 2.167195 2.561817 2.660462 2.330101 2.174463 2.227057 2.304774 2.143860 2.108320 2.305003 1.991280 2.091585 2.502704 1.497973 2.315690 2.222543 2.289555 2.635947 2.370169 2.700386 2.740021 2.892460 2.633901 2.849987 2.898897 2.921720 2.952759 3.085605 3.068185 2.967289 2.976369 3.082338 2.810276 2.729967 2.740888 2.740402 2.669888 2.986976 2.641554 2.641637 2.677831 2.762493 2.666715 2.681641 2.696783 2.666140 2.723137 2.649266 2.771893 2.753161 2.748564 2.829559 2.741801 2.860460 2.900454 3.388713 3.358705 4.793504 5.146277 57.406738 57.417844 57.405701 57.415973 57.411055 57.407898 57.383087 57.391394 57.363955 57.391937 57.387447 57.380412 80.073071 105.853686 105.840943</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">6.718919669610D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT2651.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sat Dec  2 12:20:19 2017</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="38">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="38">O O 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 H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="38">-0.418947 -0.209012 -0.315698 0.061882 -0.460525 -0.470382 -0.477828 -0.411136 -0.410053 -0.388826 -0.445034 -0.193803 0.147811 -0.331223 -0.708062 0.188418 0.193669 0.205683 0.206112 0.196580 0.189279 0.255451 0.197393 0.194437 0.195703 0.197879 0.199590 0.191222 0.215991 0.230303 0.256349 0.273682 0.189781 0.215150 0.238919 0.210805 0.218855 0.369582</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="54">-9.91954 -9.89709 -9.89450 -9.88822 -9.88560 -9.88472 -9.88472 -9.88450 -9.88340 -9.88247 -1.01976 -0.93967 -0.82581 -0.75084 -0.71579 -0.68586 -0.66076 -0.64963 -0.62416 -0.57055 -0.55292 -0.53970 -0.52607 -0.50628 -0.48736 -0.46096 -0.42632 -0.42287 -0.41623 -0.40685 -0.40075 -0.38969 -0.38140 -0.37845 -0.37291 -0.36415 -0.34909 -0.34731 -0.32970 -0.32376 -0.31965 -0.31491 -0.31233 -0.30157 -0.29804 -0.29414 -0.29069 -0.28113 -0.27594 -0.26575 -0.25136 -0.24795 -0.23505 -0.16419</array>
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                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </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="196">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="196">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|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|38  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="196">1.13237 0.85936 0.95508 0.88807 1.26430 0.99226 1.18671 0.51391 0.20643 0.41603 1.13254 0.85915 0.97683 0.85275 1.02095 1.29866 1.05538 0.37603 0.45121 0.21392 1.15925 0.83111 0.82303 0.75556 1.23569 0.90028 0.93767 0.48253 0.08217 0.12442 1.17435 0.81411 0.72226 0.55862 0.85752 0.88219 0.86737 -0.00807 0.08263 0.00466 1.17430 0.81422 0.72206 0.63727 0.87187 0.88042 0.90211 0.10070 0.15994 0.19007 1.17431 0.81419 0.72184 0.63726 0.86275 0.91455 0.87576 0.07252 0.22577 0.15138 1.17429 0.81415 0.71923 0.66799 0.86314 0.91932 0.87785 0.06842 0.21781 0.12884 1.17431 0.81424 0.72240 0.63058 0.85634 0.91575 0.87952 0.07191 0.19895 0.13914 1.17430 0.81424 0.72245 0.62795 0.86885 0.88309 0.90014 0.10928 0.14571 0.15615 1.17431 0.81428 0.72382 0.62099 0.90054 0.88257 0.86773 0.15832 0.14708 0.09327 1.17430 0.81417 0.72200 0.64939 0.83594 0.92903 0.88840 0.02693 0.22565 0.16105 1.17434 0.81404 0.73021 0.61168 0.89274 0.81167 0.89672 0.11565 0.02787 0.10999 1.17471 0.81380 0.81104 0.26039 0.70113 0.86681 0.84366 0.18511 0.12305 0.08465 1.17433 0.81436 0.73245 0.60757 0.92315 0.79635 0.90726 0.17649 0.03304 0.16145 1.17425 0.81434 0.72503 0.68795 0.91412 0.89767 0.89423 0.21125 0.18789 0.18376 0.51526 0.29869 0.51252 0.30072 0.51712 0.27707 0.51513 0.28538 0.51287 0.29748 0.51283 0.29007 0.51407 0.26287 0.51507 0.28865 0.51334 0.29671 0.51353 0.29459 0.51505 0.28849 0.51537 0.28615 0.51332 0.29938 0.51126 0.26432 0.51617 0.25263 0.51243 0.22655 0.49669 0.21401 0.51505 0.30200 0.51626 0.27293 0.50877 0.25784 0.51024 0.28405 0.50997 0.28048 0.47305 0.14871</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="38">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="38">O O 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 H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="38">-0.414528 -0.237410 -0.331718 0.044376 -0.452958 -0.450338 -0.451022 -0.403134 -0.402169 -0.382901 -0.426860 -0.184926 0.135661 -0.326457 -0.690494 0.186047 0.186758 0.205814 0.199488 0.189645 0.197101 0.223058 0.196287 0.189948 0.191877 0.196459 0.198484 0.187306 0.224427 0.231192 0.261019 0.289304 0.182955 0.210809 0.233389 0.205717 0.209554 0.378240</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">5.73257487e-01 1.19058269e-01 -5.01856247e-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">1.4571 0.3026 -1.2756</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.9600</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-100.4284 -85.5871 -97.7345</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-1.1785 4.0191 1.9881</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-5.8451 8.9962 -3.1512 -1.1785 4.0191 1.9881</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">23.5458 -37.1583 -9.5779 -23.0286 1.4347 -14.7417 8.6849 16.4357 -1.3594 -3.3438</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4695.1360 -1173.9374 -572.0296 -125.8633 147.0537 -13.3489 12.2703 129.0467 39.5074 -937.9030 -884.3903 -364.6646 21.1897 37.7685 -81.2480</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">-675.3894115</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">5.228E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.986E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-4.3456609,6.6884724,-2.3428115,-0.8761832,2.9881189,1.4780948</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C12H23N1O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.5732575 0.1190583 -0.5018562</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-2.54000411"
                        y3="-3.00556095"
                        z3="-0.61903666">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000024974 0.000029805 0.000066562</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000035293 -0.000008446 -0.000009123</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000018882 0.000067626 0.000022443</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000012243 0.000000234 -0.000024245</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000011691 -0.000001909 0.000019649</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000008599 0.000026307 0.000013362</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000026795 0.000011848 -0.000005761</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000003533 -0.000016918 -0.000000137</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000012267 0.000017323 -0.000008717</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000002524 0.000005176 0.000004174</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000036187 0.000001283 0.000034228</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000062776 -0.000048015 0.000035133</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000075056 -0.000015221 -0.000039384</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000007429 -0.000048606 0.000024313</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000001327 0.000016573 -0.000007179</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000002245 -0.000000971 0.000007675</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000002478 -0.000009071 -0.000019010</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000010177 -0.000005285 -0.000004270</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000004879 0.000015726 0.000007350</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000003518 0.000002909 -0.000002692</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000002670 -0.000014231 -0.000004639</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000001586 0.000004612 0.000012741</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000005980 -0.000006512 -0.000011521</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000000583 0.000002443 0.000001969</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000006918 0.000013966 0.000011412</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000002890 0.000012128 0.000000779</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000001707 0.000009248 -0.000003270</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000001891 0.000003544 -0.000016591</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000017836 -0.000006450 -0.000004303</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000009079 -0.000012606 -0.000022623</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000002043 -0.000011976 -0.000009227</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000002875 -0.000015897 -0.000008021</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000000794 0.000010225 -0.000019055</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">-0.000005289 -0.000001153 -0.000020089</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">0.000003268 -0.000000682 -0.000010067</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">-0.000011095 0.000001522 -0.000024588</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">-0.000006508 -0.000013000 -0.000014280</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">0.000010200 -0.000015550 0.000027001</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.58722403"
                        y3="-2.0640982"
                        z3="1.50182853"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-2.80742627"
                        y3="0.48232636"
                        z3="0.36087113"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.69718335"
                        y3="-0.33430322"
                        z3="-0.12471148"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.06458514"
                        y3="0.86656409"
                        z3="-1.03699196"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.59117466"
                        y3="-0.33298023"
                        z3="1.14362846"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.19886106"
                        y3="-0.35078958"
                        z3="0.27544835"/>
                  <atom elementType="C"
                        id="a8"
                        x3="3.57416328"
                        y3="0.89677328"
                        z3="-1.37984518"/>
                  <atom elementType="C"
                        id="a9"
                        x3="4.10014654"
                        y3="-0.30516559"
                        z3="0.80520466"/>
                  <atom elementType="C"
                        id="a10"
                        x3="4.44652616"
                        y3="0.8985161"
                        z3="-0.10291822"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.77779146"
                        y3="-0.49644277"
                        z3="-0.91065762"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.29151348"
                        y3="-0.60431594"
                        z3="-0.48087533"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.50014598"
                        y3="-1.91746799"
                        z3="0.26237976"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.65265472"
                        y3="1.85860958"
                        z3="-0.13355401"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.38828892"
                        y3="2.84607388"
                        z3="0.78987681"/>
                  <atom elementType="H"
                        id="a16"
                        x3="1.91406529"
                        y3="-1.26800643"
                        z3="-0.69196268"/>
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                        x3="1.78787204"
                        y3="1.80774878"
                        z3="-0.51401581"/>
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                        x3="1.47351476"
                        y3="0.83522379"
                        z3="-1.97283876"/>
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                        x3="2.35554026"
                        y3="-1.21959967"
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                        x3="2.33883775"
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                        x3="-0.0318066"
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                        z3="0.83098449"/>
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                        x3="0.03662161"
                        y3="-1.18230488"
                        z3="0.99188862"/>
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                        x3="3.80371523"
                        y3="1.78351742"
                        z3="-2.00264667"/>
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                        x3="3.82639387"
                        y3="0.00389061"
                        z3="-1.98937042"/>
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                        x3="4.37697016"
                        y3="-1.24571007"
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                        x3="4.69788144"
                        y3="-0.26852698"
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                        x3="5.52079663"
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                        z3="-0.37180656"/>
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                        y3="0.37725606"
                        z3="-1.58446292"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-2.88578251"
                        y3="-0.65516769"
                        z3="-1.41481774"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-2.58663343"
                        y3="0.35410575"
                        z3="1.35614685"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-1.58484085"
                        y3="2.17881887"
                        z3="-0.23244139"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-3.08918514"
                        y3="1.91052521"
                        z3="-1.15178888"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-4.45992145"
                        y3="2.58891052"
                        z3="0.85056279"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-2.97122686"
                        y3="2.81574224"
                        z3="1.81491067"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-3.28993061"
                        y3="3.88157178"
                        z3="0.41685582"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-2.63678633"
                        y3="-3.84676554"
                        z3="-0.09482312"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a38" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a3 a32" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a33" order="S"/>
                  <bond atomRefs2="a14 a34" order="S"/>
                  <bond atomRefs2="a15 a36" order="S"/>
                  <bond atomRefs2="a15 a37" order="S"/>
                  <bond atomRefs2="a15 a35" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">190.13389999999993</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C12H23NO2/c1-2-13-11(12(14)15)9-8-10-6-4-3-5-7-10/h10-11,13-14H,2-9H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,14,10,8,9,5,6,7,11,4,12,13,3,1,2/E:(4,5)(6,7)/CRV:12.3,15.1/rA:38OO1NCCCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s5;s6;s8s9;s7;s3s11;s1s2s12;s3;s14;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s3;s14;s14;s15;s15;s15;s1;/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-KIMIK2024</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000224408</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">2-Dec-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">108</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C12H23NO2)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-2.5400"
                        y3="-3.00556"
                        z3="-0.61904"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.58722"
                        y3="-2.0641"
                        z3="1.50183"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-2.80743"
                        y3="0.48233"
                        z3="0.36087"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.69718"
                        y3="-0.3343"
                        z3="-0.12471"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.06459"
                        y3="0.86656"
                        z3="-1.03699"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.59118"
                        y3="-0.33298"
                        z3="1.14363"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.19886"
                        y3="-0.35079"
                        z3="0.27545"/>
                  <atom elementType="C"
                        id="a8"
                        x3="3.57416"
                        y3="0.89677"
                        z3="-1.37985"/>
                  <atom elementType="C"
                        id="a9"
                        x3="4.10015"
                        y3="-0.30517"
                        z3="0.80521"/>
                  <atom elementType="C"
                        id="a10"
                        x3="4.44653"
                        y3="0.89852"
                        z3="-0.10292"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.77779"
                        y3="-0.49644"
                        z3="-0.91066"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.29151"
                        y3="-0.60432"
                        z3="-0.48088"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.50015"
                        y3="-1.91747"
                        z3="0.26238"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.65266"
                        y3="1.85861"
                        z3="-0.13355"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.38829"
                        y3="2.84607"
                        z3="0.78988"/>
                  <atom elementType="H"
                        id="a16"
                        x3="1.91407"
                        y3="-1.26801"
                        z3="-0.69196"/>
                  <atom elementType="H"
                        id="a17"
                        x3="1.78787"
                        y3="1.80775"
                        z3="-0.51402"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.47352"
                        y3="0.83522"
                        z3="-1.97284"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.35554"
                        y3="-1.2196"
                        z3="1.76587"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.33884"
                        y3="0.56009"
                        z3="1.75481"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.03181"
                        y3="0.5827"
                        z3="0.83098"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.03662"
                        y3="-1.18231"
                        z3="0.99189"/>
                  <atom elementType="H"
                        id="a23"
                        x3="3.80372"
                        y3="1.78352"
                        z3="-2.00265"/>
                  <atom elementType="H"
                        id="a24"
                        x3="3.82639"
                        y3="0.00389"
                        z3="-1.98937"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.37697"
                        y3="-1.24571"
                        z3="0.28453"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.69788"
                        y3="-0.26853"
                        z3="1.73696"/>
                  <atom elementType="H"
                        id="a27"
                        x3="5.5208"
                        y3="0.88155"
                        z3="-0.37181"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.26988"
                        y3="1.8401"
                        z3="0.45793"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-0.52289"
                        y3="-1.39001"
                        z3="-1.51381"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-0.69557"
                        y3="0.37726"
                        z3="-1.58446"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-2.88578"
                        y3="-0.65517"
                        z3="-1.41482"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-2.58663"
                        y3="0.35411"
                        z3="1.35615"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-1.58484"
                        y3="2.17882"
                        z3="-0.23244"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-3.08919"
                        y3="1.91053"
                        z3="-1.15179"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-4.45992"
                        y3="2.58891"
                        z3="0.85056"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-2.97123"
                        y3="2.81574"
                        z3="1.81491"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-3.28993"
                        y3="3.88157"
                        z3="0.41686"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-2.63679"
                        y3="-3.84677"
                        z3="-0.09482"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a38" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a3 a32" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a33" order="S"/>
                  <bond atomRefs2="a14 a34" order="S"/>
                  <bond atomRefs2="a15 a36" order="S"/>
                  <bond atomRefs2="a15 a37" order="S"/>
                  <bond atomRefs2="a15 a35" order="S"/>
               </bondArray>
               <formula concise="C12H23NO2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">190.13389999999993</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/C12H23NO2/c1-2-13-11(12(14)15)9-8-10-6-4-3-5-7-10/h10-11,13-14H,2-9H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,14,10,8,9,5,6,7,11,4,12,13,3,1,2/E:(4,5)(6,7)/CRV:12.3,15.1/rA:38OO1NCCCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s5;s6;s8s9;s7;s3s11;s1s2s12;s3;s14;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s3;s14;s14;s15;s15;s15;s1;/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-1527.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=000224408-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">000224408</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="38">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="38">16 16 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 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="38">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 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="38">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 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="38">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000448 0.000121 0.085778 0.027985</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">-2.173461e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1045.4411702534</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">196</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">452</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">196</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">59</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-2.540004"
                                 y3="-3.005561"
                                 z3="-0.619037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.587224"
                                 y3="-2.064098"
                                 z3="1.501829">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-2.807426"
                                 y3="0.482326"
                                 z3="0.360871">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.697183"
                                 y3="-0.334303"
                                 z3="-0.124711">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.064585"
                                 y3="0.866564"
                                 z3="-1.036992">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.591175"
                                 y3="-0.33298"
                                 z3="1.143628">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.198861"
                                 y3="-0.35079"
                                 z3="0.275448">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="3.574163"
                                 y3="0.896773"
                                 z3="-1.379845">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="4.100147"
                                 y3="-0.305166"
                                 z3="0.805205">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="4.446526"
                                 y3="0.898516"
                                 z3="-0.102918">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.777791"
                                 y3="-0.496443"
                                 z3="-0.910658">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.291513"
                                 y3="-0.604316"
                                 z3="-0.480875">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.500146"
                                 y3="-1.917468"
                                 z3="0.26238">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.652655"
                                 y3="1.85861"
                                 z3="-0.133554">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.388289"
                                 y3="2.846074"
                                 z3="0.789877">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="1.914065"
                                 y3="-1.268006"
                                 z3="-0.691963">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.787872"
                                 y3="1.807749"
                                 z3="-0.514016">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.473515"
                                 y3="0.835224"
                                 z3="-1.972839">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.35554"
                                 y3="-1.2196"
                                 z3="1.765866">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.338838"
                                 y3="0.560087"
                                 z3="1.754806">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.031807"
                                 y3="0.582699"
                                 z3="0.830984">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.036622"
                                 y3="-1.182305"
                                 z3="0.991889">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.803715"
                                 y3="1.783517"
                                 z3="-2.002647">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.826394"
                                 y3="0.003891"
                                 z3="-1.98937">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.37697"
                                 y3="-1.24571"
                                 z3="0.284534">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.697881"
                                 y3="-0.268527"
                                 z3="1.736955">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="5.520797"
                                 y3="0.881553"
                                 z3="-0.371807">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.269879"
                                 y3="1.840102"
                                 z3="0.457925">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-0.522894"
                                 y3="-1.390011"
                                 z3="-1.513806">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.69557"
                                 y3="0.377256"
                                 z3="-1.584463">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.885783"
                                 y3="-0.655168"
                                 z3="-1.414818">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-2.586633"
                                 y3="0.354106"
                                 z3="1.356147">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-1.584841"
                                 y3="2.178819"
                                 z3="-0.232441">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.089185"
                                 y3="1.910525"
                                 z3="-1.151789">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-4.459921"
                                 y3="2.588911"
                                 z3="0.850563">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-2.971227"
                                 y3="2.815742"
                                 z3="1.814911">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-3.289931"
                                 y3="3.881572"
                                 z3="0.416856">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-2.636786"
                                 y3="-3.846766"
                                 z3="-0.094823">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a38" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a32" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a15 a37" order="S"/>
                           <bond atomRefs2="a15 a35" order="S"/>
                        </bondArray>
                        <formula concise="C12H23NO2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">190.13389999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H23NO2/c1-2-13-11(12(14)15)9-8-10-6-4-3-5-7-10/h10-11,13-14H,2-9H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,14,10,8,9,5,6,7,11,4,12,13,3,1,2/E:(4,5)(6,7)/CRV:12.3,15.1/rA:38OO1NCCCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s5;s6;s8s9;s7;s3s11;s1s2s12;s3;s14;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s3;s14;s14;s15;s15;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="741">0.000000 2.320917 0.000000 3.632780 2.799026 0.000000 5.033262 4.898364 4.603713 0.000000 6.030778 6.055883 5.083124 1.552199 0.000000 6.048031 5.471827 5.515644 1.551743 2.543876 0.000000 3.917818 3.493094 3.120760 1.550925 2.585609 2.545038 0.000000 7.293153 7.418456 6.627710 2.571763 1.548317 2.974302 3.960943 0.000000 7.308365 6.949824 6.966501 2.576787 2.984988 1.546706 3.937354 2.548678 0.000000 8.019962 7.799098 7.280669 3.013172 2.558742 2.552016 4.443713 1.546468 1.547099 0.000000 3.079953 3.398777 2.587314 2.601826 3.154814 3.949271 1.543344 4.593549 5.174462 5.467343 0.000000 2.418019 2.479823 1.468160 4.013659 4.631236 5.152987 2.615007 6.121076 6.526623 6.913937 1.577246 0.000000 1.400868 1.251126 2.421391 4.502646 5.502360 5.404512 3.120783 6.893046 6.816014 7.504629 2.522268 1.523261 0.000000 4.889636 4.250458 1.470567 4.871349 4.904356 5.825119 3.630410 6.422744 7.152869 7.163874 3.108903 2.513376 3.799840 0.000000 6.078343 5.025771 2.471589 6.067396 6.081920 6.781262 4.832414 7.548722 8.124483 8.122462 4.569348 3.837046 4.874257 1.539145 0.000000 4.781542 5.070314 5.144375 1.113828 2.167508 2.168443 2.172348 2.813428 2.819136 3.384398 2.808777 4.262855 4.562656 5.562596 6.872879 0.000000 6.473754 6.180315 4.861989 2.179030 1.111712 2.824146 2.794190 2.184118 3.398731 2.839744 3.471203 4.739255 5.732986 4.457086 5.437913 3.083482 0.000000 5.717757 6.080213 4.888476 2.198499 1.107319 3.510873 2.843619 2.183610 3.989638 3.512749 2.823109 4.298100 5.325739 4.632015 5.942496 2.501660 1.781233 0.000000 5.730948 5.021335 5.614871 2.188942 3.506102 1.108512 2.761782 3.982408 2.191509 3.514398 4.183838 5.198223 5.130807 6.177798 7.104494 2.497632 3.832095 4.356396 0.000000 6.492463 5.587167 5.332273 2.178127 2.821928 1.111207 2.756392 3.386063 2.180049 2.829845 4.234894 5.272026 5.637498 5.492456 6.241539 3.083672 2.647221 3.836642 1.779800 0.000000 4.611857 3.739749 2.816938 2.177993 2.822193 2.795756 1.110509 4.241394 4.226347 4.585562 2.180449 2.869887 3.559051 3.070363 4.048522 3.087215 2.573131 3.192364 3.133961 2.544389 0.000000 3.543776 2.814634 3.355263 2.173331 3.525175 2.696316 1.109516 4.739397 4.161305 4.997567 2.180220 2.814839 2.740044 4.212600 5.291376 2.523389 3.778234 3.863250 2.444956 2.986331 1.773644 0.000000 8.067987 8.241941 7.140483 3.528354 2.190403 3.981063 4.768643 1.107651 3.512051 2.192123 5.232672 6.720814 7.652862 6.721894 7.787948 3.821055 2.506039 2.515945 5.031661 4.214392 4.917587 5.652817 0.000000 7.173955 7.589436 7.054084 2.850415 2.180642 3.384512 4.291176 1.110126 2.824908 2.177985 4.755257 6.330423 6.984777 6.990144 8.237346 2.637800 3.096150 2.495481 4.214515 4.067067 4.814055 4.965616 1.779820 0.000000 7.194306 7.116991 7.389688 2.859965 3.399302 2.181784 4.272887 2.829291 1.110114 2.180060 5.344291 6.742841 6.909882 7.695923 8.791889 2.649518 4.082245 4.225644 2.506233 3.094606 4.804061 4.398067 3.838754 2.652409 0.000000 8.088821 7.506805 7.667269 3.531900 3.989669 2.189612 4.731168 3.512137 1.107604 2.193240 6.086443 7.340514 7.530270 7.877429 8.716871 3.827301 4.224446 5.037596 2.528228 2.500401 4.890329 4.808061 4.358330 3.836561 1.779718 0.000000 8.952502 8.827648 8.369916 4.019874 3.519673 3.514871 5.500965 2.192204 2.193606 1.107541 6.470042 7.953106 8.518934 8.235091 9.196775 4.210893 3.848739 4.352694 4.359282 3.840662 5.689238 6.016257 2.534077 2.501560 2.502873 2.539045 0.000000 8.427028 7.959421 7.207026 3.418518 2.836525 2.830286 4.626715 2.179745 2.179814 1.110105 5.728127 7.064587 7.745373 6.947781 7.731087 4.066010 2.665722 3.839016 3.838903 2.655044 4.497192 5.228817 2.504980 3.091537 3.092534 2.503082 1.781030 0.000000 2.734839 3.716168 3.498449 2.823623 3.466198 4.228084 2.191424 4.693954 5.284620 5.650053 1.107801 2.193690 2.709718 4.122441 5.609087 2.574700 4.069999 3.024571 4.366998 4.761955 3.103352 2.575793 5.387930 4.591887 5.221448 6.251533 6.556704 6.106720 0.000000 3.972082 4.366207 2.873204 2.891792 2.856152 4.330082 2.188453 4.306087 5.401399 5.376601 1.106401 2.174494 3.454429 2.851268 4.356982 3.211485 3.059355 2.250667 4.804573 4.515725 2.513399 3.099343 4.732443 4.555382 5.644274 6.366959 6.353587 5.564796 1.777088 0.000000 2.505430 3.252853 2.110238 4.771887 5.192741 6.053637 3.530534 6.643843 7.338544 7.609058 2.173247 1.108148 2.134270 2.831089 4.167960 4.892508 5.359147 4.640704 6.156850 6.230572 3.836811 3.822377 7.144376 6.768884 7.482254 8.221625 8.609296 7.806218 2.476497 2.427285 0.000000 3.897549 2.422588 1.027504 4.584531 5.255812 5.227518 3.069815 6.762806 6.741751 7.203512 3.022209 2.092921 2.522668 2.118278 2.678286 5.204064 4.974624 5.272421 5.202835 4.945869 2.618241 3.061815 7.359433 7.241688 7.224924 7.320986 8.306290 7.072959 3.941775 3.496261 2.964181 0.000000 5.285791 4.691994 2.173666 4.135102 3.960761 5.063774 3.136633 5.438336 6.290149 6.167118 2.875471 2.882177 4.226369 1.119169 2.177794 4.932961 3.404728 3.766666 5.573965 4.686651 2.467871 3.927503 5.685634 6.090860 6.894770 7.024288 7.224432 5.905005 3.937788 2.421651 3.334958 2.618545 0.000000 4.975271 4.805339 2.099352 5.385486 5.259694 6.524473 4.238136 6.743879 7.773391 7.675365 3.345771 2.722284 4.123151 1.109079 2.175955 5.945335 4.919655 4.759057 6.924985 6.303603 3.878411 4.891996 6.946378 7.222328 8.232151 8.586705 8.706259 7.533390 4.196480 2.875328 2.587148 2.994118 1.783321 0.000000 6.094581 5.057829 2.721808 6.885221 7.007034 7.638147 5.538669 8.507911 9.036177 9.115446 5.116580 4.083065 4.949154 2.183583 1.103726 7.608081 6.442609 6.800932 7.860855 7.152406 4.861426 5.870344 8.779359 9.132938 9.649630 9.634105 10.199215 8.770649 6.076368 4.999111 4.258393 2.959591 3.099542 2.519631 0.000000 6.324368 4.904928 2.754250 5.956422 6.106722 6.426927 4.737756 7.532001 7.795120 7.897904 4.817723 4.174858 5.003553 2.194107 1.107048 6.843062 5.393420 6.166460 6.682876 5.769609 3.820312 5.070395 7.844685 8.281709 8.534251 8.266439 8.979827 7.431480 5.896020 4.762412 4.741905 2.533383 2.553309 3.103972 1.788192 0.000000 7.004860 6.084567 3.433776 6.552725 6.314649 7.271730 5.486762 7.697594 8.502520 8.307921 5.219210 4.682515 5.854613 2.191220 1.105023 7.404675 5.563394 6.138509 7.727427 6.671238 4.655044 6.086006 7.783036 8.453899 9.224310 9.097864 9.340826 7.830710 6.258877 4.797522 4.909213 3.717514 2.495653 2.527048 1.796650 1.786652 0.000000 0.995888 2.393671 4.356353 5.578672 6.723545 6.419660 4.516619 7.920122 7.664153 8.525906 3.917412 3.283555 1.966839 5.705530 6.792758 5.264677 7.192139 6.507115 5.940327 6.899153 5.221417 3.927774 8.764698 7.758193 7.490139 8.364003 9.432915 8.963706 3.538036 4.881568 3.462757 4.444677 6.118268 5.870966 6.755406 6.938872 7.772749 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C12H23NO2</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-2.727763"
                                 y3="-2.648097"
                                 z3="-0.880609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.800781"
                                 y3="-1.769998"
                                 z3="1.266544">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-2.696141"
                                 y3="0.818219"
                                 z3="0.206011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.722938"
                                 y3="-0.44385"
                                 z3="-0.064343">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.261768"
                                 y3="0.73921"
                                 z3="-0.91249">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.538328"
                                 y3="-0.572283"
                                 z3="1.249641">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.210204"
                                 y3="-0.317578"
                                 z3="0.253555">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="3.783789"
                                 y3="0.623723"
                                 z3="-1.172109">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="4.05925"
                                 y3="-0.69022"
                                 z3="0.994325">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="4.577247"
                                 y3="0.497684"
                                 z3="0.149293">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.706617"
                                 y3="-0.326553"
                                 z3="-0.987924">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.245602"
                                 y3="-0.290429"
                                 z3="-0.644522">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.628434"
                                 y3="-1.596494"
                                 z3="0.039552">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.374664"
                                 y3="2.185239"
                                 z3="-0.230427">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.058159"
                                 y3="3.215521"
                                 z3="0.686263">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="1.876248"
                                 y3="-1.377733"
                                 z3="-0.651687">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.052328"
                                 y3="1.688012"
                                 z3="-0.372293">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.725153"
                                 y3="0.796715"
                                 z3="-1.879388">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.178822"
                                 y3="-1.44791"
                                 z3="1.826556">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.34317"
                                 y3="0.323554"
                                 z3="1.877471">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.043851"
                                 y3="0.61786"
                                 z3="0.828456">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.076218"
                                 y3="-1.148777"
                                 z3="0.930384">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.137298"
                                 y3="1.500118"
                                 z3="-1.749911">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.978765"
                                 y3="-0.271968"
                                 z3="-1.798289">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.268732"
                                 y3="-1.638465"
                                 z3="0.456457">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.603256"
                                 y3="-0.743023"
                                 z3="1.957682">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="5.657903"
                                 y3="0.377998"
                                 z3="-0.061671">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.465064"
                                 y3="1.435445"
                                 z3="0.732691">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-0.509427"
                                 y3="-1.22339"
                                 z3="-1.607621">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.497837"
                                 y3="0.553575"
                                 z3="-1.625033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.787481"
                                 y3="-0.252049"
                                 z3="-1.610383">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-2.546857"
                                 y3="0.6385"
                                 z3="1.206601">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-1.276001"
                                 y3="2.39641"
                                 z3="-0.260183">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.744635"
                                 y3="2.312021"
                                 z3="-1.268264">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-4.152038"
                                 y3="3.068556"
                                 z3="0.679917">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-2.705726"
                                 y3="3.112003"
                                 z3="1.730595">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-2.834191"
                                 y3="4.245944"
                                 z3="0.355896">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-2.939142"
                                 y3="-3.489988"
                                 z3="-0.392418">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a38" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a32" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a15 a37" order="S"/>
                           <bond atomRefs2="a15 a35" order="S"/>
                        </bondArray>
                        <formula concise="C12H23NO2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">190.13389999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H23NO2/c1-2-13-11(12(14)15)9-8-10-6-4-3-5-7-10/h10-11,13-14H,2-9H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,14,10,8,9,5,6,7,11,4,12,13,3,1,2/E:(4,5)(6,7)/CRV:12.3,15.1/rA:38OO1NCCCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s5;s6;s8s9;s7;s3s11;s1s2s12;s3;s14;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s3;s14;s14;s15;s15;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.7768247 0.2744547 0.2322953</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= 9316 NPrTT= 46137 LenC2= 8454 LenP2D= 27414.</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= 196 RedAO= T EigKep= 1.55D-03 NBF= 196</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196</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= 193 193 193 193 193 MxSgAt= 38 MxSgA2= 38.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-674.973771289863</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-675.117589263736</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.143817973873</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-675.248895692518</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.131306428783</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-673.982104163538</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.266791528981</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-675.238584970125</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.256480806588</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-675.387922266950</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.149337296825</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-675.388865903126</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000943636176</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-675.389480682584</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000614779458</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-675.389508749635</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000028067052</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-675.389478749100</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000030000535</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-675.389477087942</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001661158</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-675.389479377294</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002289352</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-675.389479400352</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000023059</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-675.389479450061</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000049709</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-675.389479451828</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001767</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-675.389479451886</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000058</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-675.389479451893</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000007</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-675.389479452</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.718917720807e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.664104268242e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.271381846456e+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=190329617.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      136558 IEndB=      136558 NGot=   939524096 MDV=   753017068</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   753017068 LenY=   752978211</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=  19306 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    38.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     39 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=11111111111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 939523516 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=190204070.</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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">114 vectors produced by pass 0 Test12= 8.08D-15 1.00D-09 XBig12= 1.41D+02 3.91D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 114 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">114 vectors produced by pass 1 Test12= 8.08D-15 1.00D-09 XBig12= 6.83D+01 2.58D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">114 vectors produced by pass 2 Test12= 8.08D-15 1.00D-09 XBig12= 7.99D-02 2.73D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">114 vectors produced by pass 3 Test12= 8.08D-15 1.00D-09 XBig12= 2.82D-05 4.03D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">49 vectors produced by pass 4 Test12= 8.08D-15 1.00D-09 XBig12= 1.15D-09 4.46D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 5 Test12= 8.08D-15 1.00D-09 XBig12= 6.35D-14 3.17D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 8.88D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 508 with 117 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 139.64 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">151.186 1.609 140.332 -1.827 -0.415 127.407</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">200.672 4.204 221.829 -7.308 5.214 237.731</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">PT2335.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sat Dec  2 12:30:34 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="59">-18.81391 -18.77028 -13.97569 -10.03786 -9.94578 -9.91954 -9.89709 -9.89450 -9.88822 -9.88562 -9.88473 -9.88472 -9.88451 -9.88341 -9.88246 -1.01975 -0.93967 -0.82581 -0.75086 -0.71579 -0.68586 -0.66075 -0.64963 -0.62416 -0.57055 -0.55292 -0.53970 -0.52607 -0.50629 -0.48736 -0.46097 -0.42632 -0.42289 -0.41623 -0.40687 -0.40075 -0.38969 -0.38139 -0.37845 -0.37291 -0.36415 -0.34909 -0.34731 -0.32970 -0.32375 -0.31965 -0.31490 -0.31234 -0.30157 -0.29804 -0.29414 -0.29069 -0.28113 -0.27594 -0.26575 -0.25136 -0.24795 -0.23505 -0.16419</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="137">-0.05330 0.03460 0.06803 0.08657 0.08917 0.09968 0.10457 0.10575 0.11055 0.11589 0.11921 0.12552 0.13369 0.13822 0.14506 0.14730 0.15767 0.15900 0.16481 0.17395 0.17826 0.18165 0.18790 0.18801 0.19624 0.19831 0.19968 0.20479 0.20684 0.21087 0.21610 0.21819 0.22664 0.23317 0.23441 0.24662 0.25462 0.26695 0.27640 0.27893 0.29414 0.29969 0.30515 0.31244 0.31505 0.32165 0.33563 0.34790 0.35033 0.35443 0.36439 0.37087 0.37908 0.38437 0.39012 0.40689 0.41849 0.42948 0.44643 0.45291 0.45514 0.47068 0.48178 0.49331 0.49493 0.50184 0.50847 0.52501 0.53290 0.54484 0.58753 0.59678 0.59924 0.62886 0.66905 0.69515 0.71289 0.72769 0.75506 0.76354 0.79116 0.81175 0.82559 0.84386 0.85591 0.87753 0.89544 0.90801 0.92879 0.95124 0.95768 0.97992 0.98720 1.01474 1.02354 1.03445 1.04701 1.06124 1.07354 1.08238 1.09705 1.09890 1.10961 1.11654 1.12779 1.14837 1.15872 1.17300 1.18751 1.19592 1.22534 1.24172 1.25018 1.30305 1.33153 1.35567 1.41931 1.45162 1.53416 1.54544 1.61988 1.73343 22.40657 22.47891 22.53464 22.57722 22.60839 22.61597 22.63652 22.65582 22.67643 22.68577 22.69786 22.70954 31.53093 41.45786 41.53890</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="38">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="38">O O 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 H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="38">-0.414524 -0.237388 -0.331654 0.044483 -0.452694 -0.450634 -0.451168 -0.403413 -0.401745 -0.382967 -0.426537 -0.185121 0.135667 -0.326363 -0.690447 0.186006 0.186720 0.205739 0.199517 0.189720 0.197123 0.223043 0.196323 0.190027 0.191783 0.196365 0.198503 0.187330 0.224348 0.231125 0.261013 0.289281 0.182914 0.210772 0.233381 0.205695 0.209538 0.378239</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="15">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="15">O O N C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="15">-0.036285 -0.237388 -0.042373 0.230489 -0.060235 -0.061396 -0.031002 -0.017063 -0.013597 0.002865 0.028936 0.075893 0.135667 0.067323 -0.041833</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">6.10331013e-01 7.41113914e-02 -4.65696880e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.51186099e+02 1.60917176e+00 1.40332424e+02 -1.82717064e+00 -4.15425949e-01 1.27407477e+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">-14.6124 -0.0011 -0.0010 -0.0010 6.1713 9.5114 16.3817 31.5206 49.5333</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
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                        <array dataType="xsd:double" id="a1.67" size="3">0.000244151 -0.000041378 0.000154403</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.68" size="3">0.000020551 -0.000007412 -0.000006617</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.69" size="3">-0.000048406 0.000070546 0.000004509</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.70" size="3">0.000053323 0.000035714 -0.000037319</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.71" size="3">-0.000009117 -0.000038967 -0.000009195</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.72" size="3">0.000012213 -0.000011908 -0.000011357</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.73" size="3">-0.000001225 0.000004605 -0.000025315</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.74" size="3">-0.000008497 -0.000011209 -0.000015983</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.75" size="3">0.000020199 -0.000024035 0.000022487</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.587224"
                        y3="-2.064098"
                        z3="1.501829"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-2.807426"
                        y3="0.482326"
                        z3="0.360871"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.697183"
                        y3="-0.334303"
                        z3="-0.124711"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.064585"
                        y3="0.866564"
                        z3="-1.036992"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.591175"
                        y3="-0.33298"
                        z3="1.143628"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.198861"
                        y3="-0.35079"
                        z3="0.275448"/>
                  <atom elementType="C"
                        id="a8"
                        x3="3.574163"
                        y3="0.896773"
                        z3="-1.379845"/>
                  <atom elementType="C"
                        id="a9"
                        x3="4.100147"
                        y3="-0.305166"
                        z3="0.805205"/>
                  <atom elementType="C"
                        id="a10"
                        x3="4.446526"
                        y3="0.898516"
                        z3="-0.102918"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.777791"
                        y3="-0.496443"
                        z3="-0.910658"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.291513"
                        y3="-0.604316"
                        z3="-0.480875"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.500146"
                        y3="-1.917468"
                        z3="0.26238"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.652655"
                        y3="1.85861"
                        z3="-0.133554"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.388289"
                        y3="2.846074"
                        z3="0.789877"/>
                  <atom elementType="H"
                        id="a16"
                        x3="1.914065"
                        y3="-1.268006"
                        z3="-0.691963"/>
                  <atom elementType="H"
                        id="a17"
                        x3="1.787872"
                        y3="1.807749"
                        z3="-0.514016"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.473515"
                        y3="0.835224"
                        z3="-1.972839"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.35554"
                        y3="-1.2196"
                        z3="1.765866"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.338838"
                        y3="0.560087"
                        z3="1.754806"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.031807"
                        y3="0.582699"
                        z3="0.830984"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.036622"
                        y3="-1.182305"
                        z3="0.991889"/>
                  <atom elementType="H"
                        id="a23"
                        x3="3.803715"
                        y3="1.783517"
                        z3="-2.002647"/>
                  <atom elementType="H"
                        id="a24"
                        x3="3.826394"
                        y3="0.003891"
                        z3="-1.98937"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.37697"
                        y3="-1.24571"
                        z3="0.284534"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.697881"
                        y3="-0.268527"
                        z3="1.736955"/>
                  <atom elementType="H"
                        id="a27"
                        x3="5.520797"
                        y3="0.881553"
                        z3="-0.371807"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.269879"
                        y3="1.840102"
                        z3="0.457925"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-0.522894"
                        y3="-1.390011"
                        z3="-1.513806"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-0.69557"
                        y3="0.377256"
                        z3="-1.584463"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-2.885783"
                        y3="-0.655168"
                        z3="-1.414818"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-2.586633"
                        y3="0.354106"
                        z3="1.356147"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-1.584841"
                        y3="2.178819"
                        z3="-0.232441"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-3.089185"
                        y3="1.910525"
                        z3="-1.151789"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-4.459921"
                        y3="2.588911"
                        z3="0.850563"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-2.971227"
                        y3="2.815742"
                        z3="1.814911"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-3.289931"
                        y3="3.881572"
                        z3="0.416856"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-2.636786"
                        y3="-3.846766"
                        z3="-0.094823"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a38" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a3 a32" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a33" order="S"/>
                  <bond atomRefs2="a14 a34" order="S"/>
                  <bond atomRefs2="a15 a36" order="S"/>
                  <bond atomRefs2="a15 a37" order="S"/>
                  <bond atomRefs2="a15 a35" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">190.13389999999993</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C12H23NO2/c1-2-13-11(12(14)15)9-8-10-6-4-3-5-7-10/h10-11,13-14H,2-9H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,14,10,8,9,5,6,7,11,4,12,13,3,1,2/E:(4,5)(6,7)/CRV:12.3,15.1/rA:38OO1NCCCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s5;s6;s8s9;s7;s3s11;s1s2s12;s3;s14;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s3;s14;s14;s15;s15;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
