<?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-KIMIK2022</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000271305</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">16-Mar-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="0.24266"
                        y3="1.37704"
                        z3="-1.0976"/>
                  <atom elementType="O"
                        id="a2"
                        x3="1.72311"
                        y3="0.71572"
                        z3="2.50321"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-1.08696"
                        y3="0.31389"
                        z3="0.62557"/>
                  <atom elementType="N"
                        id="a4"
                        x3="2.36858"
                        y3="0.08625"
                        z3="1.39868"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.32081"
                        y3="-0.34379"
                        z3="0.40655"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.07139"
                        y3="-0.88482"
                        z3="-0.86159"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.25655"
                        y3="0.78286"
                        z3="0.20615"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.01555"
                        y3="1.46694"
                        z3="0.88013"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.72018"
                        y3="-0.7005"
                        z3="-0.27352"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.31075"
                        y3="0.96335"
                        z3="1.53685"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.00452"
                        y3="-1.24193"
                        z3="0.3780"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.99135"
                        y3="-0.10589"
                        z3="0.67378"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.05129"
                        y3="-1.43275"
                        z3="-1.88032"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.9215"
                        y3="0.21197"
                        z3="-1.52187"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.98195"
                        y3="-2.05275"
                        z3="-0.43171"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.79803"
                        y3="-1.21852"
                        z3="0.88666"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.53002"
                        y3="1.67835"
                        z3="0.83516"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-2.24593"
                        y3="2.02598"
                        z3="-0.05295"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.50306"
                        y3="2.17617"
                        z3="1.5666"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.00106"
                        y3="-1.53953"
                        z3="-0.4228"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.95727"
                        y3="-0.28362"
                        z3="-1.27646"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.99339"
                        y3="1.81515"
                        z3="1.70896"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.0764"
                        y3="0.5420"
                        z3="2.53506"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-2.7467"
                        y3="-1.76444"
                        z3="1.32102"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.46756"
                        y3="-1.99583"
                        z3="-0.28346"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-4.88518"
                        y3="-0.50132"
                        z3="1.19032"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-4.35379"
                        y3="0.34105"
                        z3="-0.27121"/>
                  <atom elementType="H"
                        id="a28"
                        x3="0.50646"
                        y3="-0.62716"
                        z3="-2.39398"/>
                  <atom elementType="H"
                        id="a29"
                        x3="1.55188"
                        y3="-2.01901"
                        z3="-2.65978"/>
                  <atom elementType="H"
                        id="a30"
                        x3="0.31215"
                        y3="-2.08996"
                        z3="-1.40144"/>
                  <atom elementType="H"
                        id="a31"
                        x3="3.27353"
                        y3="-0.09666"
                        z3="-2.51155"/>
                  <atom elementType="H"
                        id="a32"
                        x3="3.81359"
                        y3="0.45061"
                        z3="-0.93344"/>
                  <atom elementType="H"
                        id="a33"
                        x3="2.35341"
                        y3="1.14527"
                        z3="-1.65075"/>
                  <atom elementType="H"
                        id="a34"
                        x3="3.70579"
                        y3="-1.74472"
                        z3="0.33411"/>
                  <atom elementType="H"
                        id="a35"
                        x3="2.40777"
                        y3="-2.88152"
                        z3="-0.00634"/>
                  <atom elementType="H"
                        id="a36"
                        x3="3.55468"
                        y3="-2.44306"
                        z3="-1.27851"/>
                  <atom elementType="H"
                        id="a37"
                        x3="2.91783"
                        y3="0.87273"
                        z3="1.02009"/>
                  <atom elementType="H"
                        id="a38"
                        x3="0.10408"
                        y3="0.71743"
                        z3="-1.81481"/>
                  <atom elementType="H"
                        id="a39"
                        x3="1.53729"
                        y3="-0.04296"
                        z3="3.1383"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a38" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a39" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a37" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a13 a28" order="S"/>
                  <bond atomRefs2="a13 a30" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a14 a33" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a15 a34" order="S"/>
                  <bond atomRefs2="a15 a35" order="S"/>
                  <bond atomRefs2="a15 a36" order="S"/>
               </bondArray>
               <formula concise="C11H24N2O2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">192.1298999999999</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/C11H24N2O2/c1-11(2,3)9(12-15)10(14)13-7-5-4-6-8-13/h9-10,12,14-15H,4-8H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,14,15,12,10,11,8,9,5,7,6,4,3,1,2/E:(1,2,3)(5,6)(7,8)/rA:39OONNCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s5;s1s3s5;s3;s3;s8;s9;s10s11;s6;s6;s6;s5;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s4;s1;s2;/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-29444.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=000271305.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">000271305</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="39">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="39">16 16 14 14 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 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="39">15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="39">0 0 2 2 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 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="39">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="39">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="39">1 1 2 2 3 3 3 4 4 5 5 5 6 6 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 14 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="39">7 38 4 39 7 8 9 5 37 6 7 16 13 14 15 17 10 18 19 11 20 21 12 22 23 12 24 25 26 27 28 29 30 31 32 33 34 35 36</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="39">1.4328 0.9842 1.4258 1.0067 1.4835 1.5022 1.4961 1.5057 1.0313 1.5698 1.5627 1.1265 1.5423 1.5367 1.5421 1.128 1.537 1.1119 1.1122 1.5385 1.1151 1.1117 1.5334 1.1051 1.1085 1.5336 1.1085 1.1047 1.1055 1.1064 1.0999 1.0963 1.0989 1.0948 1.095 1.1002 1.0979 1.0943 1.0943</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="39">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="74">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 A74</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="74">7 4 7 7 8 2 2 5 4 4 4 6 6 7 5 5 5 13 13 14 1 1 1 3 3 5 3 3 3 10 10 18 3 3 3 11 11 20 8 8 8 12 12 22 9 9 9 12 12 24 10 10 10 11 11 26 6 6 6 28 28 29 6 6 6 31 31 32 6 6 6 34 34 35</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="74">1 2 3 3 3 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 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="74">38 39 8 9 9 5 37 37 6 7 16 7 16 16 13 14 15 14 15 15 3 5 17 5 17 17 10 18 19 18 19 19 11 20 21 20 21 21 12 22 23 22 23 23 12 24 25 24 25 25 11 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="74">112.7377 103.8603 111.4121 115.3241 111.1395 108.7548 100.8835 110.2754 107.3384 110.6399 105.3013 118.0669 107.3721 107.3631 109.8645 111.4453 108.5518 109.6119 107.795 109.4923 112.3059 114.9772 100.401 110.6458 108.2321 109.6171 109.9876 111.8271 108.0134 110.4077 109.4819 107.0279 109.7209 108.5219 112.2205 109.2841 109.6313 107.3924 111.2223 109.5452 109.3377 110.5458 109.6094 106.459 110.9865 109.3882 109.6646 109.558 110.5679 106.5698 109.8451 110.1997 110.1482 110.2075 110.2001 106.1839 112.0804 110.9536 111.6854 106.6085 107.9619 107.2867 111.4118 112.0448 111.7243 106.5737 107.4142 107.3828 111.7939 111.8478 111.3138 106.6954 107.1452 107.7757</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="74">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 38 39 39 8 8 8 9 9 9 7 7 7 9 9 9 7 7 7 8 8 8 2 2 2 37 37 37 4 4 4 7 7 7 16 16 16 4 4 4 6 6 6 16 16 16 5 5 5 14 14 14 15 15 15 5 5 5 13 13 13 15 15 15 5 5 5 13 13 13 14 14 14 3 3 3 18 18 18 19 19 19 3 3 3 20 20 20 21 21 21 8 8 8 22 22 22 23 23 23 9 9 9 24 24 24 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="110">1 1 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="110">7 7 7 4 4 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="110">3 5 17 5 37 1 5 17 1 5 17 10 18 19 10 18 19 11 20 21 11 20 21 6 7 16 6 7 16 13 14 15 13 14 15 13 14 15 1 3 17 1 3 17 1 3 17 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 12 22 23 12 22 23 12 22 23 12 24 25 12 24 25 12 24 25 11 26 27 11 26 27 11 26 27 10 26 27 10 26 27 10 26 27</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="110">-70.84 56.8604 174.3806 89.687 -154.3397 -68.9996 161.036 40.9133 58.8888 -71.0756 168.8017 -170.4256 66.5236 -50.9895 59.4669 -63.5838 178.903 172.002 52.6556 -65.8595 -59.9735 -179.3199 62.1649 173.8178 43.7044 -71.9962 64.0623 -66.0511 178.2482 176.1278 -62.1805 58.4818 -58.0723 63.6194 -175.7184 63.3387 -174.9696 -54.3073 113.5567 -117.9104 1.3801 -10.6195 117.9134 -122.7962 -132.0351 -3.5022 115.7882 74.0326 -166.9132 -47.2628 -48.7478 70.3064 -170.0432 -167.8517 -48.7975 70.8529 -168.0272 72.6749 -47.876 -46.1891 -165.4871 73.9621 71.8635 -47.4344 -167.9853 -58.2596 61.3215 -178.0483 -177.2164 -57.6353 62.9949 63.6035 -176.8154 -56.1852 -56.7776 -179.2821 64.4087 67.1026 -55.402 -171.7111 -175.314 62.1815 -54.1277 57.9295 -63.0744 -179.6138 176.8071 55.8032 -60.7362 -65.7394 173.2568 56.7173 54.8477 176.4543 -66.7162 176.7728 -61.6206 55.2089 -66.1794 55.4272 172.2567 -55.3647 -176.9666 66.1681 65.5391 -56.0629 -172.9281 -177.2958 61.1022 -55.763</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">233</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">234</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">39</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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= 9591 NPrTT= 47358 LenC2= 9025 LenP2D= 29669.</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= 198 RedAO= T EigKep= 2.18D-03 NBF= 198</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198</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 15 out of a maximum of 233</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="111">0.00095 0.00219 0.00280 0.00330 0.00398 0.00490 0.00550 0.00574 0.00652 0.00746 0.00851 0.01104 0.01775 0.02152 0.02695 0.03412 0.03962 0.04145 0.04236 0.04321 0.04436 0.04754 0.04898 0.04984 0.05002 0.05285 0.05392 0.05422 0.05476 0.05531 0.05576 0.05604 0.05693 0.05812 0.05862 0.06089 0.06419 0.06715 0.07288 0.07830 0.07936 0.08006 0.08365 0.08426 0.08941 0.09021 0.09315 0.11937 0.12332 0.12503 0.14124 0.14888 0.15006 0.15373 0.15727 0.15852 0.15995 0.16003 0.16010 0.16021 0.16093 0.16119 0.16306 0.16361 0.17081 0.18920 0.19619 0.20562 0.21592 0.23371 0.24587 0.25201 0.26901 0.27506 0.28183 0.28234 0.28547 0.28697 0.29117 0.29188 0.30057 0.30249 0.31036 0.31655 0.31913 0.32307 0.32386 0.32409 0.32658 0.32749 0.32759 0.32987 0.33079 0.33123 0.33179 0.33289 0.33799 0.33850 0.33977 0.34083 0.34241 0.34289 0.34332 0.34429 0.35274 0.37558 0.38328 0.41038 0.42781 0.46915 0.50714</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.78669721D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00095557 0.00000148 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000149 0.00000027 0.00000027</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="223">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 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 A74 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="223">2.85923 1.87193 2.84711 1.87476 2.75052 2.81143 2.79683 2.85071 1.96081 2.99590 2.98819 2.09104 2.93561 2.94449 2.94546 2.08462 2.91393 2.10975 2.08891 2.91983 2.08344 2.11855 2.91970 2.09218 2.09246 2.91854 2.09281 2.09269 2.09071 2.09800 2.09062 2.09039 2.08804 2.09028 2.08918 2.08476 2.08245 2.09217 2.09106 1.90004 1.78417 1.98045 2.07983 1.96938 1.89476 1.77366 1.89664 1.83878 1.91009 1.83725 2.11937 1.87846 1.86154 1.97220 1.95317 1.87584 1.91064 1.85620 1.89125 1.99811 1.99086 1.74760 1.99862 1.83980 1.85625 1.94101 1.93615 1.88336 1.90758 1.92535 1.86900 1.93807 1.90085 1.95188 1.90644 1.89116 1.87395 1.93006 1.90667 1.90233 1.93193 1.91161 1.88032 1.93833 1.89745 1.90440 1.90811 1.93386 1.88042 1.91452 1.93270 1.90889 1.92963 1.90990 1.86750 1.99776 1.89705 1.94839 1.86230 1.87978 1.87285 1.91410 1.93836 1.94983 1.86532 1.89707 1.89676 1.92879 1.93992 1.92165 1.88818 1.90175 1.88235 -1.19323 1.15673 3.13151 1.94663 -2.33913 -1.12680 2.80999 0.77607 1.25778 -1.08862 -3.12253 -2.85524 1.30092 -0.74136 0.99484 -1.13218 3.10873 2.90830 0.80829 -1.26000 -0.98585 -3.08587 1.12903 -3.02522 0.95245 -1.04239 1.34260 -0.96291 -2.95775 -3.13011 -0.96371 1.11069 -0.95000 1.21639 -2.99239 1.19922 -2.91757 -0.84317 1.76145 -2.17201 -0.14759 -0.38547 1.96425 -2.29451 -2.54262 -0.19289 1.83153 1.10108 -3.10237 -1.03997 -1.08845 0.99129 3.05369 -3.12818 -1.04843 1.01397 -3.03948 1.18590 -0.93494 -0.83904 -2.89684 1.26550 1.17845 -0.87935 -3.00020 -0.98114 1.11556 -3.08292 -3.09794 -1.00124 1.08347 1.13261 -3.05387 -0.96916 -0.97710 -3.10754 1.12528 1.16645 -0.96399 -3.01436 -3.06619 1.08655 -0.96381 0.96839 -1.13165 3.10511 3.06508 0.96505 -1.08138 -1.18180 3.00135 0.95492 0.96278 3.09730 -1.13203 3.07832 -1.07034 0.98351 -1.13405 1.00047 3.05432 -0.96024 -3.09659 1.13395 1.13347 -1.00288 -3.05553 -3.07980 1.06704 -0.98561</array>
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                        <array dataType="xsd:double" dictRef="cc:delta.total" size="223">0.00001 -0.00006 0.00039 0.00001 -0.00006 -0.00007 -0.00008 0.00014 0.00007 -0.00027 0.00000 -0.00002 -0.00002 -0.00002 0.00009 -0.00006 0.00003 0.00001 0.00000 -0.00005 0.00000 -0.00005 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00008 -0.00002 0.00000 -0.00003 0.00000 0.00005 0.00003 -0.00001 -0.00003 0.00032 -0.00028 0.00018 -0.00037 -0.00011 -0.00026 -0.00013 -0.00007 -0.00025 0.00013 0.00016 0.00000 0.00004 -0.00005 -0.00003 -0.00007 -0.00019 0.00028 0.00005 -0.00006 -0.00007 -0.00009 0.00012 -0.00006 -0.00007 0.00023 0.00000 0.00008 0.00011 -0.00004 -0.00020 0.00005 -0.00002 -0.00004 -0.00024 0.00011 0.00015 0.00005 0.00004 0.00011 -0.00012 0.00000 -0.00002 -0.00001 -0.00005 0.00008 0.00001 0.00003 -0.00003 -0.00004 0.00003 -0.00002 0.00000 0.00005 -0.00002 -0.00004 0.00022 0.00008 -0.00015 -0.00009 -0.00017 0.00010 0.00008 -0.00004 0.00030 0.00008 -0.00014 -0.00029 0.00003 -0.00003 -0.00005 -0.00004 -0.00002 0.00012 -0.00510 -0.00535 -0.00506 0.00116 0.00092 -0.00081 -0.00055 -0.00075 -0.00122 -0.00096 -0.00116 -0.00036 -0.00036 -0.00053 0.00015 0.00015 -0.00002 -0.00003 -0.00013 -0.00002 -0.00033 -0.00042 -0.00032 -0.00015 -0.00006 -0.00014 0.00016 0.00025 0.00017 -0.00075 -0.00045 -0.00067 -0.00080 -0.00050 -0.00073 -0.00083 -0.00053 -0.00075 0.00054 0.00028 0.00031 0.00076 0.00051 0.00054 0.00075 0.00050 0.00053 0.00000 0.00009 0.00018 -0.00011 -0.00002 0.00007 -0.00022 -0.00013 -0.00004 -0.00013 -0.00025 -0.00006 -0.00001 -0.00013 0.00006 0.00017 0.00005 0.00024 -0.00009 -0.00014 -0.00005 0.00002 -0.00003 0.00007 -0.00031 -0.00036 -0.00027 0.00010 0.00000 0.00002 0.00017 0.00007 0.00010 0.00009 -0.00001 0.00001 0.00021 0.00015 0.00015 0.00022 0.00016 0.00016 0.00043 0.00037 0.00036 -0.00022 -0.00015 -0.00021 -0.00005 0.00002 -0.00004 -0.00008 -0.00001 -0.00007 0.00008 0.00005 0.00008 0.00016 0.00014 0.00017 0.00012 0.00009 0.00013</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="223">2.85924 1.87187 2.84750 1.87477 2.75046 2.81136 2.79675 2.85085 1.96087 2.99564 2.98819 2.09102 2.93560 2.94447 2.94555 2.08457 2.91396 2.10976 2.08892 2.91977 2.08344 2.11849 2.91972 2.09219 2.09246 2.91854 2.09281 2.09269 2.09072 2.09800 2.09070 2.09037 2.08803 2.09026 2.08918 2.08481 2.08248 2.09216 2.09103 1.90037 1.78388 1.98063 2.07946 1.96927 1.89450 1.77353 1.89657 1.83853 1.91022 1.83741 2.11936 1.87850 1.86149 1.97216 1.95311 1.87565 1.91092 1.85626 1.89119 1.99805 1.99077 1.74771 1.99856 1.83973 1.85647 1.94101 1.93623 1.88348 1.90754 1.92515 1.86905 1.93805 1.90081 1.95164 1.90656 1.89131 1.87401 1.93010 1.90679 1.90221 1.93193 1.91159 1.88031 1.93828 1.89753 1.90441 1.90814 1.93383 1.88039 1.91455 1.93268 1.90889 1.92968 1.90988 1.86746 1.99798 1.89713 1.94824 1.86222 1.87961 1.87295 1.91418 1.93832 1.95013 1.86540 1.89693 1.89647 1.92882 1.93988 1.92160 1.88814 1.90173 1.88247 -1.19832 1.15138 3.12645 1.94778 -2.33821 -1.12762 2.80944 0.77533 1.25655 -1.08958 -3.12369 -2.85561 1.30056 -0.74189 0.99499 -1.13203 3.10871 2.90827 0.80815 -1.26002 -0.98618 -3.08629 1.12872 -3.02537 0.95240 -1.04253 1.34276 -0.96266 -2.95759 -3.13086 -0.96416 1.11001 -0.95080 1.21589 -2.99312 1.19839 -2.91810 -0.84393 1.76198 -2.17174 -0.14728 -0.38471 1.96476 -2.29397 -2.54186 -0.19240 1.83206 1.10107 -3.10228 -1.03979 -1.08856 0.99127 3.05376 -3.12839 -1.04856 1.01393 -3.03962 1.18565 -0.93501 -0.83905 -2.89697 1.26555 1.17862 -0.87930 -2.99996 -0.98123 1.11542 -3.08296 -3.09792 -1.00126 1.08354 1.13231 -3.05423 -0.96942 -0.97700 -3.10754 1.12530 1.16662 -0.96392 -3.01426 -3.06611 1.08654 -0.96381 0.96860 -1.13150 3.10526 3.06530 0.96520 -1.08123 -1.18137 3.00171 0.95528 0.96256 3.09715 -1.13224 3.07827 -1.07032 0.98347 -1.13413 1.00046 3.05425 -0.96016 -3.09654 1.13403 1.13363 -1.00274 -3.05535 -3.07968 1.06713 -0.98548</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000087 0.000018 0.007859 0.000955</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">-4.018772e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="39">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="39">1 1 2 2 3 3 3 4 4 5 5 5 6 6 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 14 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="39">7 38 4 39 7 8 9 5 37 6 7 16 13 14 15 17 10 18 19 11 20 21 12 22 23 12 24 25 26 27 28 29 30 31 32 33 34 35 36</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="39">1.513 0.9906 1.5066 0.9921 1.4555 1.4877 1.48 1.5085 1.0376 1.5854 1.5813 1.1065 1.5535 1.5582 1.5587 1.1031 1.542 1.1164 1.1054 1.5451 1.1025 1.1211 1.545 1.1071 1.1073 1.5444 1.1075 1.1074 1.1064 1.1102 1.1063 1.1062 1.1049 1.1061 1.1055 1.1032 1.102 1.1071 1.1065</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="39">-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-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</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="74">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 A74</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="74">7 4 7 7 8 2 2 5 4 4 4 6 6 7 5 5 5 13 13 14 1 1 1 3 3 5 3 3 3 10 10 18 3 3 3 11 11 20 8 8 8 12 12 22 9 9 9 12 12 24 10 10 10 11 11 26 6 6 6 28 28 29 6 6 6 31 31 32 6 6 6 34 34 35</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="74">1 2 3 3 3 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 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="74">38 39 8 9 9 5 37 37 6 7 16 7 16 16 13 14 15 14 15 15 3 5 17 5 17 17 10 18 19 18 19 19 11 20 21 20 21 21 12 22 23 22 23 23 12 24 25 24 25 25 11 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="74">108.8645 102.2252 113.4714 119.1655 112.8371 108.5618 101.623 108.6694 105.3543 109.44 105.2667 121.4307 107.6279 106.6585 112.9985 111.9086 107.4776 109.4714 106.3527 108.3607 114.4835 114.0676 100.13 114.5124 105.4128 106.3551 111.2117 110.9335 107.9087 109.2963 110.3144 107.0861 111.0435 108.9108 111.8343 109.2312 108.3555 107.3696 110.5843 109.2444 108.9957 110.6916 109.5272 107.7347 111.0583 108.7158 109.1143 109.3266 110.8019 107.7404 109.6937 110.7355 109.3713 110.5599 109.4293 107.0 114.4632 108.6932 111.6343 106.7021 107.7033 107.3063 109.6699 111.0601 111.717 106.8749 108.6941 108.6764 110.5114 111.1491 110.1024 108.1848 108.9625 107.8509</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="74">-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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 38 39 39 8 8 8 9 9 9 7 7 7 9 9 9 7 7 7 8 8 8 2 2 2 37 37 37 4 4 4 7 7 7 16 16 16 4 4 4 6 6 6 16 16 16 5 5 5 14 14 14 15 15 15 5 5 5 13 13 13 15 15 15 5 5 5 13 13 13 14 14 14 3 3 3 18 18 18 19 19 19 3 3 3 20 20 20 21 21 21 8 8 8 22 22 22 23 23 23 9 9 9 24 24 24 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="109">1 1 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="109">7 7 7 4 4 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="109">3 5 17 5 37 1 5 17 1 5 17 10 18 19 10 18 19 11 20 21 11 20 21 6 7 16 6 7 16 13 14 15 13 14 15 13 14 15 1 3 17 1 3 17 1 3 17 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 12 22 23 12 22 23 12 22 23 12 24 25 12 24 25 12 24 25 11 26 27 11 26 27 11 26 27 10 26 27 10 26 27 10 26</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="109">-68.3668 66.2758 179.4224 111.5335 -134.0221 -64.561 161.0004 44.4658 72.0652 -62.3733 -178.9079 -163.5934 74.5373 -42.4766 57.0003 -64.869 178.1171 166.6334 46.3114 -72.1925 -56.4852 -176.8072 64.6889 -173.3325 54.5715 -59.7244 76.9252 -55.1708 -169.4667 -179.3419 -55.2165 63.6377 -54.4312 69.6943 -171.4516 68.7101 -167.1644 -48.3103 100.9235 -124.4473 -8.4561 -22.0858 112.5434 -131.4655 -145.6812 -11.052 104.9392 63.087 -177.7526 -59.5857 -62.3636 56.7968 174.9637 -179.2313 -60.0709 58.096 -174.1494 67.9471 -53.5684 -48.0735 -165.977 72.5076 67.5204 -50.3831 -171.8986 -56.2153 63.9169 -176.6381 -177.4989 -57.3667 62.0783 64.894 -174.9738 -55.5288 -55.9838 -178.0489 64.4737 66.8324 -55.2327 -172.71 -175.68 62.2548 -55.2225 55.4845 -64.8389 177.9095 175.6164 55.293 -61.9586 -67.7122 171.9644 54.7128 55.1632 177.4625 -64.8605 176.3749 -61.3258 56.3512 -64.9765 57.3228 174.9999 -55.0177 -177.4215 64.9705 64.9431 -57.4607 -175.0687 -176.4594 61.1368</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="0.242658"
                                 y3="1.377036"
                                 z3="-1.097601">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.723109"
                                 y3="0.715721"
                                 z3="2.503206">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-1.086965"
                                 y3="0.313886"
                                 z3="0.625566">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="2.368581"
                                 y3="0.086252"
                                 z3="1.398681">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.320811"
                                 y3="-0.343792"
                                 z3="0.40655">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.071391"
                                 y3="-0.88482"
                                 z3="-0.861589">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.256553"
                                 y3="0.782855"
                                 z3="0.20615">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.015546"
                                 y3="1.466935"
                                 z3="0.880126">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.720184"
                                 y3="-0.700498"
                                 z3="-0.273516">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.310748"
                                 y3="0.963354"
                                 z3="1.536851">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.004521"
                                 y3="-1.241925"
                                 z3="0.377995">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.991354"
                                 y3="-0.105888"
                                 z3="0.673778">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.051293"
                                 y3="-1.432754"
                                 z3="-1.880319">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.921498"
                                 y3="0.211972"
                                 z3="-1.521865">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.981945"
                                 y3="-2.052746"
                                 z3="-0.431712">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.798029"
                                 y3="-1.218516"
                                 z3="0.886657">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.530022"
                                 y3="1.678345"
                                 z3="0.835156">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-2.245927"
                                 y3="2.025977"
                                 z3="-0.052953">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.503058"
                                 y3="2.176167"
                                 z3="1.566603">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.00106"
                                 y3="-1.539528"
                                 z3="-0.422796">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.957268"
                                 y3="-0.28362"
                                 z3="-1.276464">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.99339"
                                 y3="1.815152"
                                 z3="1.708962">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.076401"
                                 y3="0.541995"
                                 z3="2.535057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.746701"
                                 y3="-1.764441"
                                 z3="1.321017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.467558"
                                 y3="-1.995833"
                                 z3="-0.283459">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.885175"
                                 y3="-0.501317"
                                 z3="1.190321">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.35379"
                                 y3="0.341048"
                                 z3="-0.271207">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.506464"
                                 y3="-0.627157"
                                 z3="-2.393978">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.551878"
                                 y3="-2.019009"
                                 z3="-2.659782">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.312149"
                                 y3="-2.089964"
                                 z3="-1.401435">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.273528"
                                 y3="-0.096662"
                                 z3="-2.51155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.81359"
                                 y3="0.450609"
                                 z3="-0.933437">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="2.35341"
                                 y3="1.145267"
                                 z3="-1.650745">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.705787"
                                 y3="-1.744717"
                                 z3="0.33411">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="2.407765"
                                 y3="-2.881518"
                                 z3="-0.006339">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="3.55468"
                                 y3="-2.443062"
                                 z3="-1.278514">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="2.917829"
                                 y3="0.872727"
                                 z3="1.020089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="0.104083"
                                 y3="0.717431"
                                 z3="-1.814811">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="1.537294"
                                 y3="-0.042961"
                                 z3="3.138297">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a38" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a39" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a37" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a15 a35" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                        </bondArray>
                        <formula concise="C11H24N2O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">192.1298999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H24N2O2/c1-11(2,3)9(12-15)10(14)13-7-5-4-6-8-13/h9-10,12,14-15H,4-8H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,14,15,12,10,11,8,9,5,7,6,4,3,1,2/E:(1,2,3)(5,6)(7,8)/rA:39OONNCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s5;s1s3s5;s3;s3;s8;s9;s10s11;s6;s6;s6;s5;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s4;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="780">0.000000 3.949036 0.000000 2.422290 3.403457 0.000000 3.523790 1.425777 3.548284 0.000000 2.527080 2.383354 2.505573 1.505684 0.000000 2.918212 3.742309 3.691035 2.477927 1.569796 0.000000 1.432833 2.726125 1.483537 2.523499 1.562734 2.686046 0.000000 3.003160 4.144424 1.502194 4.625554 3.825478 5.026667 2.466707 0.000000 2.974561 4.644580 1.496091 4.487005 3.136460 3.841334 2.517520 2.473033 0.000000 4.442765 5.131752 2.489470 5.748319 4.943435 6.175409 3.811690 1.537020 2.928434 0.000000 4.424987 5.540703 2.481705 5.628151 4.417687 5.237268 3.842378 2.927137 1.538548 2.509976 0.000000 4.823246 6.056149 2.934963 6.403997 5.324200 6.302457 4.365003 2.533805 2.531628 1.533427 1.533593 0.000000 3.026790 4.927735 3.728587 3.846358 2.547204 1.542285 3.145455 5.043189 3.286198 6.037035 4.646076 5.806227 0.000000 2.951874 4.229787 4.548585 2.975082 2.567072 1.536749 3.227054 5.631953 4.892462 6.982923 6.390695 7.260124 2.516203 0.000000 4.439652 4.226443 4.824398 2.881296 2.526375 1.542062 3.984377 6.251719 4.895265 7.250523 6.095148 7.323883 2.492041 2.514167 0.000000 3.314002 2.685196 2.443282 2.105047 1.126475 2.188417 2.182148 3.889459 2.820592 4.697378 3.836492 4.921529 2.786790 3.515166 2.683938 0.000000 1.977098 2.265500 2.126105 2.496522 2.213163 3.438688 1.127979 2.554728 3.457090 3.969270 4.607599 4.863370 4.162267 3.664008 4.640897 2.909688 0.000000 2.775873 4.899384 2.175968 5.211857 4.306805 5.269333 2.806224 1.111863 2.785448 2.188718 3.382361 2.849474 5.116028 5.670150 6.641542 4.547007 2.935214 0.000000 3.283918 3.663097 2.127622 4.402900 3.958554 5.295512 2.624573 1.112162 3.421751 2.177049 3.917976 3.492353 5.606272 5.742246 6.480140 4.157066 2.217263 1.788120 0.000000 3.241688 4.590069 2.131100 4.161180 2.740198 3.171930 2.714890 3.430103 1.115076 3.929287 2.178001 3.492801 2.519509 4.434204 4.015943 2.248208 3.779069 3.794641 4.244538 0.000000 2.762145 5.369335 2.175353 5.099625 3.685371 4.094344 2.869933 2.778258 1.111711 3.361784 2.179982 2.823568 3.276673 4.910009 5.314060 3.625574 3.807211 2.629552 3.786805 1.794544 0.000000 5.100279 5.875196 3.445991 6.600003 5.882011 7.118929 4.624510 2.172577 3.927618 1.105071 3.477795 2.182202 6.991470 7.798981 8.258233 5.730360 4.609068 2.490466 2.520387 4.975169 4.178924 0.000000 4.990957 4.802759 2.766956 5.580939 4.964940 6.330305 4.073132 2.172493 3.357260 1.108547 2.800081 2.172844 6.358698 7.248608 7.227583 4.563752 4.145750 3.096722 2.466542 4.169973 4.057313 1.773198 0.000000 4.965366 5.246711 2.749149 5.440331 4.404446 5.362044 4.092821 3.342269 2.174453 2.793850 1.108506 2.172298 4.978286 6.642038 5.997713 3.612729 4.777630 4.062738 4.139487 2.477646 3.092401 3.810278 2.627212 0.000000 5.079840 6.485449 3.439237 6.420685 5.112126 5.678780 4.672240 3.931034 2.175157 3.477773 1.104673 2.182328 4.825664 6.872270 6.451458 4.490949 5.543603 4.209569 4.968659 2.512218 2.489721 4.332418 3.812821 1.774125 0.000000 5.920935 6.846478 3.925545 7.280496 6.257266 7.263003 5.390274 3.493567 3.492801 2.178110 2.178356 1.105485 6.748189 8.295112 8.181045 5.736322 5.848199 3.859867 4.330037 4.332018 3.834718 2.535803 2.483642 2.487094 2.532833 0.000000 4.783674 6.690773 3.387785 6.931358 5.755819 6.567667 4.655999 2.839115 2.832085 2.178136 2.178943 1.106394 5.911898 7.383131 7.718097 5.505827 5.183051 2.707343 3.856408 3.847121 2.672839 2.494783 3.089858 3.090469 2.499314 1.768619 0.000000 2.401453 5.221681 3.541500 4.284938 2.930258 2.205358 2.968376 4.633089 3.075662 5.705458 4.515395 5.469297 1.099850 2.701316 3.465660 3.346234 3.967770 4.482764 5.251953 2.643976 2.727055 6.561073 6.204774 5.067315 4.703235 6.475555 5.391256 0.000000 3.960756 5.845042 4.816576 4.644378 3.501733 2.188556 4.212111 6.116312 4.259005 7.081762 5.531069 6.745374 1.096286 2.854468 2.647740 3.712992 5.189336 6.130317 6.692867 3.428046 4.152017 8.033474 7.413910 5.864243 5.553574 7.652603 6.793532 1.760907 0.000000 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5.657735 6.125577 5.128388 5.910851 4.690858 5.001285 3.932150 4.324796 5.416507 2.689083 5.212060 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.9483163 0.3698442 0.3284560</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="55">-9.92408 -9.91916 -9.91527 -9.90511 -9.89288 -9.88781 -9.88558 -9.88247 -9.87231 -9.87228 -0.97801 -0.93931 -0.82237 -0.77483 -0.72238 -0.71292 -0.67459 -0.63511 -0.62753 -0.61541 -0.58102 -0.55577 -0.54146 -0.49709 -0.48676 -0.46250 -0.44876 -0.43881 -0.42763 -0.40845 -0.39895 -0.39685 -0.38421 -0.37792 -0.37049 -0.36811 -0.35545 -0.34826 -0.34142 -0.33360 -0.32874 -0.32622 -0.31991 -0.29956 -0.29146 -0.29058 -0.28184 -0.27832 -0.27188 -0.26618 -0.26160 -0.24247 -0.22325 -0.16924 -0.16228</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="138">0.03304 0.04288 0.06422 0.07671 0.08557 0.09254 0.10217 0.10942 0.11202 0.12006 0.12117 0.12554 0.12782 0.13041 0.13749 0.14330 0.14785 0.15814 0.16319 0.16764 0.17632 0.18132 0.18774 0.19223 0.19414 0.20303 0.20859 0.21260 0.21591 0.21764 0.22371 0.23232 0.23718 0.24217 0.24491 0.25139 0.27182 0.27561 0.28953 0.29301 0.29384 0.30027 0.30988 0.32083 0.32583 0.33820 0.35014 0.35947 0.37030 0.37232 0.37463 0.38370 0.38941 0.40772 0.41840 0.43262 0.44120 0.45005 0.45381 0.46770 0.48329 0.49717 0.50389 0.51074 0.51669 0.52494 0.53673 0.53817 0.54929 0.57798 0.60524 0.61926 0.62799 0.68591 0.69577 0.71084 0.74651 0.76369 0.78818 0.83799 0.84636 0.85260 0.87134 0.89203 0.90627 0.92455 0.94002 0.96283 0.97539 0.97760 0.98664 1.00006 1.01649 1.02887 1.04033 1.04929 1.05556 1.08476 1.09986 1.11072 1.11560 1.12473 1.13751 1.14707 1.16272 1.16940 1.18502 1.20581 1.21255 1.22687 1.24147 1.29289 1.30856 1.31229 1.35679 1.38491 1.42426 1.45554 1.47064 1.53425 1.57948 1.73734 1.78359 22.46881 22.51573 22.58731 22.59580 22.62706 22.65614 22.66424 22.67884 22.68421 22.68924 22.70617 31.49504 31.56875 41.48458 41.56103</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="198">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="198">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
                     <array dataType="xsd:double" dictRef="cc:eigenvalues" size="198">-18.77798 -18.74663 -14.02327 -13.98081 -9.96044 -9.92408 -9.91916 -9.91527 -9.90511 -9.89288 -9.88781 -9.88558 -9.88247 -9.87231 -9.87228 -0.97801 -0.93931 -0.82237 -0.77483 -0.72238 -0.71292 -0.67459 -0.63511 -0.62753 -0.61541 -0.58102 -0.55577 -0.54146 -0.49709 -0.48676 -0.46250 -0.44876 -0.43881 -0.42763 -0.40845 -0.39895 -0.39685 -0.38421 -0.37792 -0.37049 -0.36811 -0.35545 -0.34826 -0.34142 -0.33360 -0.32874 -0.32622 -0.31991 -0.29956 -0.29146 -0.29058 -0.28184 -0.27832 -0.27188 -0.26618 -0.26160 -0.24247 -0.22325 -0.16924 -0.16228 0.03304 0.04288 0.06422 0.07671 0.08557 0.09254 0.10217 0.10942 0.11202 0.12006 0.12117 0.12554 0.12782 0.13041 0.13749 0.14330 0.14785 0.15814 0.16319 0.16764 0.17632 0.18132 0.18774 0.19223 0.19414 0.20303 0.20859 0.21260 0.21591 0.21764 0.22371 0.23232 0.23718 0.24217 0.24491 0.25139 0.27182 0.27561 0.28953 0.29301 0.29384 0.30027 0.30988 0.32083 0.32583 0.33820 0.35014 0.35947 0.37030 0.37232 0.37463 0.38370 0.38941 0.40772 0.41840 0.43262 0.44120 0.45005 0.45381 0.46770 0.48329 0.49717 0.50389 0.51074 0.51669 0.52494 0.53673 0.53817 0.54929 0.57798 0.60524 0.61926 0.62799 0.68591 0.69577 0.71084 0.74651 0.76369 0.78818 0.83799 0.84636 0.85260 0.87134 0.89203 0.90627 0.92455 0.94002 0.96283 0.97539 0.97760 0.98664 1.00006 1.01649 1.02887 1.04033 1.04929 1.05556 1.08476 1.09986 1.11072 1.11560 1.12473 1.13751 1.14707 1.16272 1.16940 1.18502 1.20581 1.21255 1.22687 1.24147 1.29289 1.30856 1.31229 1.35679 1.38491 1.42426 1.45554 1.47064 1.53425 1.57948 1.73734 1.78359 22.46881 22.51573 22.58731 22.59580 22.62706 22.65614 22.66424 22.67884 22.68421 22.68924 22.70617 31.49504 31.56875 41.48458 41.56103</array>
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                             dataType="xsd:double"
                             dictRef="g:orbitalcoeff"
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                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">15  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">39  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </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="198">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="198">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  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|39  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
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                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.9391 -2.0826 -1.0205</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.5021</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-93.5050 -97.1798 -92.0253</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.5278 -2.7325 0.6146</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">0.7317 -2.9431 2.2114 -0.5278 -2.7325 0.6146</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-7.7742 21.0265 -28.4984 -3.4582 16.5176 -19.1510 -1.6909 -3.8988 -6.7339 -1.0478</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3235.5308 -832.8102 -903.1659 200.9176 231.9065 175.4703 -130.5085 264.6757 -177.0194 -674.4976 -718.3045 -312.5602 -40.0561 80.2330 33.1806</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
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                                 id="a1"
                                 x3="0.298842"
                                 y3="1.606947"
                                 z3="-1.060831">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.741871"
                                 y3="0.60587"
                                 z3="2.601003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-1.154211"
                                 y3="0.362508"
                                 z3="0.543281">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="2.383849"
                                 y3="0.183951"
                                 z3="1.304944">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.305101"
                                 y3="-0.309481"
                                 z3="0.373015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.072339"
                                 y3="-0.893043"
                                 z3="-0.885628">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.193757"
                                 y3="0.804624"
                                 z3="0.217654">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="-2.09237"
                                 y3="1.481584"
                                 z3="0.827734">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
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                                 y3="-0.716018"
                                 z3="-0.259305">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.358693"
                                 y3="0.978256"
                                 z3="1.549404">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="C"
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                                 x3="-3.040583"
                                 y3="-1.265226"
                                 z3="0.433047">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="-4.048353"
                                 y3="-0.13205"
                                 z3="0.725547">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.115149"
                                 y3="-1.442191"
                                 z3="-1.978998">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.03511"
                                 y3="0.156465"
                                 z3="-1.517655">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.920775"
                                 y3="-2.105414"
                                 z3="-0.395968">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="H"
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                                 y3="-1.159128"
                                 z3="0.900033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.432549"
                                 y3="1.586933"
                                 z3="0.957842">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-2.387346"
                                 y3="2.003923"
                                 z3="-0.113843">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.560575"
                                 y3="2.219686"
                                 z3="1.455685">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.043571"
                                 y3="-1.533367"
                                 z3="-0.382506">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.056158"
                                 y3="-0.362591"
                                 z3="-1.284896">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-4.047857"
                                 y3="1.829114"
                                 z3="1.713248">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.073279"
                                 y3="0.579388"
                                 z3="2.542134">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.744758"
                                 y3="-1.747426"
                                 z3="1.385124">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.497813"
                                 y3="-2.04171"
                                 z3="-0.210654">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.931717"
                                 y3="-0.526633"
                                 z3="1.262196">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.413916"
                                 y3="0.293472"
                                 z3="-0.232506">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a28"
                                 x3="0.45298"
                                 y3="-0.68082"
                                 z3="-2.432617">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a29"
                                 x3="1.721952"
                                 y3="-1.866145"
                                 z3="-2.80101">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.475544"
                                 y3="-2.254764"
                                 z3="-1.589733">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a31"
                                 x3="3.469884"
                                 y3="-0.250853"
                                 z3="-2.449636">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a32"
                                 x3="3.879806"
                                 y3="0.3794"
                                 z3="-0.840144">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a33"
                                 x3="2.513122"
                                 y3="1.099303"
                                 z3="-1.75356">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a34"
                                 x3="3.597496"
                                 y3="-1.799442"
                                 z3="0.418158">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a35"
                                 x3="2.272833"
                                 y3="-2.9201"
                                 z3="-0.018883">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a36"
                                 x3="3.523162"
                                 y3="-2.510175"
                                 z3="-1.231273">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="2.744579"
                                 y3="1.088291"
                                 z3="0.946213">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="0.11251"
                                 y3="1.01053"
                                 z3="-1.829479">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="2.074841"
                                 y3="-0.081673"
                                 z3="3.233963">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a38" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a39" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a37" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a15 a35" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                        </bondArray>
                        <formula concise="C11H24N2O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">192.1298999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H24N2O2/c1-11(2,3)9(12-15)10(14)13-7-5-4-6-8-13/h9-10,12,14-15H,4-8H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,14,15,12,10,11,8,9,5,7,6,4,3,1,2/E:(1,2,3)(5,6)(7,8)/rA:39OONNCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s5;s1s3s5;s3;s3;s8;s9;s10s11;s6;s6;s6;s5;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s4;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="780">0.000000 4.061221 0.000000 2.496631 3.561002 0.000000 3.459634 1.506626 3.623518 0.000000 2.596376 2.447972 2.555146 1.508530 0.000000 3.070169 3.809533 3.745505 2.460804 1.585365 0.000000 1.513039 2.848950 1.455512 2.522685 1.581282 2.761951 0.000000 3.049637 4.314251 1.487746 4.684882 3.867492 5.091096 2.461067 0.000000 3.214309 4.720610 1.480019 4.531832 3.168716 3.900185 2.531519 2.472450 0.000000 4.537195 5.221138 2.500234 5.802368 4.979270 6.239170 3.797842 1.541985 2.942095 0.000000 4.651108 5.574307 2.494007 5.681970 4.449946 5.293334 3.845988 2.932550 1.545106 2.525996 0.000000 5.011323 6.130951 2.941746 6.465971 5.367982 6.374783 4.373878 2.537740 2.547053 1.545041 1.544424 0.000000 3.287344 5.056060 3.843023 3.877914 2.617457 1.553459 3.274511 5.168596 3.439037 6.190594 4.808262 5.974344 0.000000 3.130455 4.340251 4.673363 2.896888 2.604740 1.558158 3.391857 5.792050 5.046195 7.138831 6.537621 7.435768 2.540628 0.000000 4.593278 4.209835 4.855753 2.902168 2.535175 1.558671 4.035032 6.284555 4.897150 7.261213 6.077085 7.329441 2.491212 2.527321 0.000000 3.432106 2.614994 2.526604 2.092639 1.106532 2.190957 2.174407 3.940141 2.884798 4.748017 3.901092 4.989336 2.906833 3.526199 2.634808 0.000000 2.023195 2.318790 2.046676 2.428253 2.167892 3.498224 1.103135 2.530463 3.413234 3.885093 4.524695 4.804929 4.273940 3.866219 4.653762 2.775421 0.000000 2.875757 5.135696 2.155616 5.299958 4.384408 5.373718 2.865362 1.116431 2.792216 2.182178 3.378335 2.833002 5.255661 5.898035 6.718809 4.624999 3.045357 0.000000 3.188374 3.849975 2.108725 4.441331 3.972525 5.326245 2.571537 1.105406 3.406573 2.187043 3.921839 3.500400 5.689103 5.849611 6.497507 4.176696 2.149597 1.787042 0.000000 3.481920 4.608291 2.112739 4.188541 2.754082 3.220565 2.712448 3.413882 1.102511 3.924324 2.173726 3.495739 2.686479 4.558479 4.005428 2.301955 3.702936 3.793459 4.210896 0.000000 3.078199 5.519343 2.163679 5.169104 3.748273 4.181540 2.946551 2.804550 1.121088 3.395250 2.176045 2.839696 3.421184 5.122949 5.347661 3.707302 3.876104 2.661098 3.797965 1.791746 0.000000 5.161265 5.983760 3.448614 6.651324 5.918105 7.184781 4.612772 2.174589 3.942452 1.107136 3.496920 2.195841 7.140781 7.962720 8.275936 5.778771 4.550091 2.475100 2.530900 4.972343 4.214179 0.000000 5.040677 4.815583 2.779437 5.609568 4.966424 6.355704 4.015901 2.171475 3.349098 1.107280 2.802127 2.181032 6.486166 7.346643 7.195087 4.578468 3.976928 3.090958 2.481778 4.139682 4.070383 1.788482 0.000000 5.147622 5.210202 2.773151 5.480809 4.415134 5.393580 4.063351 3.341078 2.170705 2.798794 1.107465 2.178036 5.129267 6.742241 5.949682 3.656158 4.625560 4.055523 4.140682 2.462596 3.085603 3.820650 2.619286 0.000000 5.333862 6.509177 3.441098 6.468737 5.138995 5.727269 4.681106 3.932826 2.175838 3.498193 1.107402 2.196900 4.976534 7.015648 6.421579 4.555353 5.475416 4.196387 4.968810 2.512220 2.460042 4.357433 3.824686 1.788911 0.000000 6.107975 6.900126 3.946766 7.350120 6.303625 7.335134 5.397573 3.504794 3.511032 2.195811 2.193034 1.106354 6.921573 8.465490 8.179467 5.808629 5.773659 3.843309 4.352505 4.340074 3.844922 2.556208 2.513029 2.507635 2.553591 0.000000 4.961998 6.783810 3.351461 6.970320 5.782504 6.626151 4.657743 2.815190 2.827261 2.181199 2.181409 1.110212 6.052546 7.560315 7.718747 5.558946 5.155404 2.654564 3.834298 3.836543 2.664013 2.505625 3.094783 3.093231 2.508545 1.781804 0.000000 2.671972 5.352957 3.539430 4.294817 2.955601 2.249564 3.049209 4.667407 3.111303 5.756551 4.556155 5.526043 1.106311 2.864542 3.502488 3.387955 4.079012 4.544448 5.252259 2.677584 2.777464 6.614038 6.226618 5.092969 4.732643 6.532257 5.429218 0.000000 4.137129 5.940792 4.942013 4.636794 3.559692 2.176784 4.310536 6.238921 4.472006 7.268402 5.788088 6.981412 1.106187 2.731728 2.697899 3.871870 5.264530 6.251769 6.751922 3.688905 4.339745 8.205130 7.584462 6.122852 5.829813 7.910452 6.993571 1.775105 0.000000 3.901765 5.229635 3.749128 4.238881 2.885251 2.213549 3.564534 5.137959 3.032231 5.916753 4.175401 5.507457 1.104942 3.517186 2.725167 2.743301 4.609840 5.339551 5.782824 2.070150 3.175335 6.931731 6.139942 4.413334 4.211273 6.352827 5.678238 1.785571 1.780941 0.000000 3.928830 5.406381 5.542203 3.932607 3.557679 2.193550 4.354477 6.684397 5.701174 8.008276 7.192008 8.162094 2.680589 1.106131 2.821076 4.359922 4.920749 6.696796 6.830857 5.127293 5.648561 8.841509 8.271641 7.454320 7.534521 9.189159 8.207694 3.047436 2.405805 3.704208 0.000000 3.791949 4.057530 5.220678 2.622497 2.928382 2.210909 3.858330 6.297898 5.787339 7.646204 7.226174 8.097449 3.501216 1.105546 2.700247 3.832815 4.071176 6.514889 6.185081 5.301674 5.998668 8.453953 7.734674 7.304797 7.790205 9.104047 8.316395 3.924688 3.680191 4.369176 1.776435 0.000000 2.374997 4.449778 4.389496 3.195157 2.822465 2.217440 3.058099 5.293371 4.888800 6.738132 6.419959 7.121457 2.909354 1.103207 3.504205 3.869312 3.452284 5.246102 5.305612 4.632581 4.820280 7.456395 7.066199 6.752815 6.955420 8.195369 7.137704 2.806090 3.242990 3.927891 1.795226 1.794551 0.000000 4.967093 3.740813 5.221915 2.488609 2.734428 2.201708 4.290315 6.580840 5.520566 7.575215 6.659556 7.831583 3.469298 2.808775 1.101984 2.880222 4.666442 7.111043 6.620842 4.717134 6.076901 8.561255 7.393872 6.415755 7.127237 8.664866 8.305803 4.389329 3.726279 3.739722 3.261694 2.531872 3.780866 0.000000 5.047420 4.424725 4.778721 3.376385 2.811659 2.213686 4.272245 6.256723 4.613654 7.026435 5.583479 6.948726 2.714130 3.506086 1.107129 2.454445 4.965278 6.780287 6.579268 3.613002 5.184959 8.093604 6.883759 5.340658 5.840266 7.699051 7.421947 3.761962 3.025644 2.478001 3.803468 3.760789 4.384341 1.789304 0.000000 5.232206 5.250626 5.768810 3.871530 3.512348 2.199881 4.916525 7.190817 5.675799 8.201295 6.884954 8.173889 2.738285 2.726019 1.106543 3.689919 5.579463 7.520627 7.445516 4.746536 5.978611 9.209775 8.203477 6.834775 7.110219 9.035308 8.476743 3.770382 2.474511 3.079237 2.567446 2.937656 3.784349 1.797579 1.789204 0.000000 3.206066 1.994113 3.986186 1.037615 2.086725 2.780869 2.667950 4.854358 5.011859 6.133993 6.266616 6.905205 4.197051 2.650161 3.468753 2.952082 2.365219 5.319657 4.480398 4.794650 5.489078 6.875634 6.054207 6.194091 7.078327 7.850691 7.298299 4.449458 4.880178 4.770278 3.721715 2.232115 2.709698 3.057010 4.149838 4.277452 0.000000 0.990582 4.737905 2.766678 3.958134 2.831198 2.890566 2.059066 3.484849 3.000359 4.844290 4.498898 5.014621 2.653956 3.060760 4.432879 3.560040 2.864232 3.190535 3.879893 3.146691 2.623958 5.525364 5.426429 5.109205 4.997119 6.112737 4.853146 1.827665 3.436486 3.294149 3.639731 3.945837 2.403452 5.009285 4.836849 4.938194 3.826003 0.000000 4.944782 0.992079 4.226564 1.971588 2.971434 4.198733 3.663621 5.059581 5.235684 5.786577 5.950923 6.617265 5.472384 4.853525 4.241171 2.855743 3.265286 5.955554 4.655618 4.991068 6.128960 6.591745 5.236293 5.424157 6.838246 7.292305 7.366214 5.924487 6.303156 5.527035 5.854747 4.479826 5.144140 3.632901 4.321676 5.285224 2.655403 5.539142 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.9099849 0.3559579 0.3199694</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= 194 194 194 194 195 MxSgAt= 39 MxSgA2= 39.</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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= 9591 NPrTT= 47358 LenC2= 8981 LenP2D= 29422.</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= 198 RedAO= T EigKep= 2.28D-03 NBF= 198</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198</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= 196 196 196 196 196 MxSgAt= 39 MxSgA2= 39.</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">-692.146098731658</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-692.247644192173</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.101545460515</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-692.502086720788</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.254442528615</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-692.504495282636</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002408561848</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-692.510424538636</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005929256000</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-692.510602941567</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000178402931</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-692.510617207676</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000014266108</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-692.510662674650</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000045466974</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-692.510663292656</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000618006</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-692.510663358687</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000066030</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-692.510663509496</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000150809</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-692.510663516812</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000007315</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-692.510663517138</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000327</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-692.510663517157</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000019</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-692.510663517198</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000041</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">-692.510663517</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">15</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.894844925078e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.945684827698e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.398332505164e+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=198153367.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      138616 IEndB=      138616 NGot=   939524096 MDV=   745310930</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   745310930 LenY=   745271285</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=  19701 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">-3.69474132e-01 -8.19366172e-01 -4.01503442e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="39">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="39">8 8 7 7 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 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000470121 0.024624646 -0.025896920</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.020427654 0.003192165 0.046021676</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002186500 0.009132955 0.002038838</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014747644 -0.012976080 -0.027139158</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002528858 -0.009894167 0.003641358</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003041134 -0.001368495 0.002535794</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007310355 -0.000937574 0.018237420</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004990211 -0.003008022 0.007103362</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008217201 -0.005492599 0.011819531</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001424659 0.004923248 0.004302984</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000391747 -0.004815614 -0.001612187</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006086563 -0.001753981 0.001941981</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001566934 -0.004154488 -0.001459633</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002463751 0.009080886 -0.002270429</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005302847 -0.000047943 0.003922522</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004727851 0.008583016 -0.003839870</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005532182 -0.016756107 -0.001504261</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000637766 -0.000362864 -0.002785988</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000361696 -0.002973493 -0.002704012</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007893343 0.006931683 0.003190910</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002033491 0.002120924 -0.003705686</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000972737 0.001891846 -0.000679944</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001374796 -0.000623908 -0.001258713</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001325155 0.001678871 -0.000332102</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000559546 -0.000964678 -0.002420746</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000973346 -0.000515104 0.000569460</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000922635 0.001211708 -0.002293845</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002434312 -0.002794119 -0.005721257</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004670865 -0.001974071 -0.003970426</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001141321 -0.002964999 -0.001264858</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002548957 -0.004539756 -0.006061840</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006714610 0.000002092 0.004235617</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000961736 0.000680005 -0.000339775</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000422649 0.002920669 0.002901626</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005696478 -0.005889448 0.002421525</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002302913 -0.002203810 -0.008159893</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003095947 -0.000504350 -0.005727684</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001965372 -0.001021963 0.000912816</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002295592 0.011562916 -0.004648191</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.046021676</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.007942344</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">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">-692.526406568965</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-692.526452309461</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000045740496</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-692.526450034382</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002275079</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-692.526453271918</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003237536</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-692.526580745990</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000127474072</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-692.526581555715</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000809725</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-692.526581466297</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000089418</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-692.526581610518</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000144222</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-692.526581614837</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004319</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-692.526581615260</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000422</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-692.526581615297</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000037</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-692.526581615316</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000019</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-692.526581615</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">12</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.889956426180e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.911124246732e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.381433083617e+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=198153367.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      138616 IEndB=      138616 NGot=   939524096 MDV=   745310930</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   745310930 LenY=   745271285</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=  19701 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">
                  <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="198">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198</array>
                     <array dataType="xsd:string" dictRef="x:label" size="198">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="198">-18.777838 -18.744647 -14.028542 -13.985109 -9.960974 -9.928883 -9.921697 -9.917374 -9.908343 -9.892204 -9.889591 -9.888274 -9.884741 -9.875430 -9.874751 -0.949125 -0.912100 -0.829846 -0.777827 -0.720175 -0.713668 -0.676233 -0.632366 -0.618511 -0.609686 -0.580485 -0.557377 -0.537682 -0.488279 -0.483256 -0.454618 -0.446233 -0.431611 -0.414150 -0.406308 -0.400710 -0.393674 -0.381502 -0.373613 -0.370888 -0.365200 -0.351797 -0.348423 -0.336696 -0.335356 -0.327432 -0.324239 -0.316500 -0.298709 -0.288941 -0.286647 -0.280473 -0.280277 -0.274361 -0.270577 -0.264735 -0.229599 -0.223512 -0.185152 -0.164498 0.012804 0.029793 0.063605 0.078339 0.085110 0.095054 0.102583 0.104893 0.109754 0.113340 0.115523 0.121277 0.125236 0.130879 0.134634 0.142577 0.148007 0.154318 0.160179 0.164772 0.165566 0.178319 0.184257 0.188277 0.192849 0.197532 0.204841 0.205624 0.213321 0.215917 0.221986 0.226185 0.229695 0.238819 0.241251 0.247282 0.265041 0.268182 0.275810 0.288026 0.291639 0.300692 0.306001 0.312024 0.320831 0.335655 0.348607 0.350354 0.364804 0.368675 0.380556 0.384239 0.390060 0.397431 0.403150 0.419021 0.433632 0.446915 0.453735 0.463613 0.471952 0.486508 0.491796 0.503380 0.515684 0.525737 0.530427 0.545688 0.560357 0.573260 0.598697 0.607869 0.622724 0.677779 0.685651 0.706932 0.730837 0.751648 0.804710 0.838202 0.846069 0.850029 0.879437 0.883697 0.909014 0.914652 0.930307 0.951613 0.959064 0.976749 0.985076 0.998276 1.001690 1.016889 1.032080 1.039457 1.054131 1.063221 1.087968 1.102366 1.110678 1.126151 1.137011 1.144878 1.156664 1.166568 1.185135 1.192163 1.202194 1.216426 1.233169 1.267955 1.301579 1.313573 1.327310 1.372434 1.408042 1.453778 1.471982 1.503026 1.575546 1.661263 1.749534 22.470535 22.516876 22.584314 22.597227 22.622127 22.651392 22.659260 22.672420 22.678603 22.683841 22.694442 31.484589 31.561009 41.465716 41.538106</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="198">29.119408 29.118034 22.049311 22.047907 15.960151 15.958080 15.961540 15.958112 15.958177 15.955990 15.957690 15.958431 15.957629 15.956086 15.956216 2.430193 2.420026 1.888495 1.818157 1.544780 1.517679 1.429714 1.656217 1.362160 1.335355 1.496385 1.433057 1.497369 1.292067 1.348489 1.348616 1.554852 1.319672 1.263633 1.166085 1.125804 1.155559 1.156655 1.088550 1.348003 1.158579 1.318441 1.288071 1.247045 1.527701 1.230814 1.365387 1.087051 1.150587 1.443869 1.401023 1.367254 1.140213 1.465936 1.458548 1.583293 2.284122 2.204720 2.056183 1.848648 2.621795 1.549383 1.410572 1.243765 1.343574 1.409683 1.243986 1.416748 1.231401 1.318443 1.252820 1.197830 1.161266 1.187915 1.177029 1.230343 1.167287 1.703834 1.216027 1.342712 1.165752 1.168340 1.158563 1.522032 1.443756 1.386237 1.461628 1.353098 1.410204 1.363684 1.518892 1.353119 1.533292 1.379267 1.583328 1.554696 1.681952 1.632801 1.659504 1.300702 1.441054 1.270104 1.269155 1.409195 1.571971 1.578809 1.642222 1.873832 1.732259 2.301002 1.684498 2.027104 1.415270 2.081126 2.127346 2.415323 2.238002 2.445927 1.835070 2.013434 2.324787 2.094957 2.251657 2.101395 2.225504 1.979565 2.225783 1.900040 2.302592 2.024962 2.003805 2.136889 1.962794 2.485933 2.222058 2.324093 2.267131 1.789599 2.503237 2.926298 2.826850 2.744683 2.772526 2.872775 3.005491 2.564940 2.832660 3.006449 2.995846 3.114687 3.038020 2.784900 2.870455 2.986236 3.021914 2.881078 2.772819 2.780311 2.866952 2.692933 2.617784 2.659891 2.696878 2.643313 2.777088 2.736138 2.744474 2.753301 2.814210 2.719702 2.706841 2.726200 2.811076 2.895605 2.730596 2.787684 2.985490 3.513561 3.017257 3.645463 4.141748 4.630525 4.832235 57.412331 57.415915 57.403735 57.409178 57.400064 57.398137 57.397773 57.378196 57.384517 57.389162 57.379639 80.069373 80.073022 105.851035 105.847036</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">6.889956426180D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT3990.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-03-16T02:31:20.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="39">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="39">O O N N 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 H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="39">-0.401233 -0.436084 -0.090186 -0.288424 -0.197593 0.331470 -0.165034 -0.349623 -0.344455 -0.397252 -0.409518 -0.405393 -0.746035 -0.798825 -0.743762 0.240911 0.250726 0.197138 0.210916 0.193369 0.177031 0.193261 0.201101 0.202517 0.191523 0.214188 0.193787 0.193223 0.231605 0.221921 0.218664 0.211817 0.276585 0.254703 0.206785 0.210456 0.279865 0.310353 0.359500</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="55">-9.92888 -9.92170 -9.91737 -9.90834 -9.89220 -9.88959 -9.88827 -9.88474 -9.87543 -9.87475 -0.94912 -0.91210 -0.82985 -0.77783 -0.72018 -0.71367 -0.67623 -0.63237 -0.61851 -0.60969 -0.58048 -0.55738 -0.53768 -0.48828 -0.48326 -0.45462 -0.44623 -0.43161 -0.41415 -0.40631 -0.40071 -0.39367 -0.38150 -0.37361 -0.37089 -0.36520 -0.35180 -0.34842 -0.33670 -0.33536 -0.32743 -0.32424 -0.31650 -0.29871 -0.28894 -0.28665 -0.28047 -0.28028 -0.27436 -0.27058 -0.26473 -0.22960 -0.22351 -0.18515 -0.16450</array>
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                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="198">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="198">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  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|39  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="198">1.13240 0.85940 0.94865 0.91006 1.32217 1.13327 0.96654 0.53974 0.40876 0.20972 1.13254 0.85926 0.96278 0.93343 1.26506 1.19622 0.90875 0.49646 0.45850 0.23584 1.15931 0.83096 0.82364 0.73159 0.91255 0.96831 1.15936 0.04638 0.10589 0.34177 1.15985 0.83033 0.87905 0.85985 1.02125 1.07918 0.77144 0.30972 0.28055 0.12752 1.17445 0.81390 0.72965 0.63087 0.82849 0.88439 0.84752 0.01945 0.11289 0.08357 1.17443 0.81404 0.72619 0.48866 0.84884 0.85593 0.83748 -0.01301 -0.01681 -0.00805 1.17456 0.81388 0.74571 0.60993 0.83052 0.88694 0.78092 0.06987 0.16760 0.11677 1.17433 0.81419 0.73198 0.62189 0.86282 0.84136 0.92514 0.07608 0.10774 0.18721 1.17431 0.81420 0.72912 0.63339 0.89932 0.85777 0.87708 0.09970 0.12257 0.14708 1.17429 0.81422 0.72351 0.62553 0.87665 0.89140 0.89199 0.08869 0.13604 0.16741 1.17429 0.81422 0.72365 0.62685 0.86474 0.88406 0.90922 0.07170 0.15415 0.17726 1.17430 0.81428 0.72417 0.61363 0.88578 0.86784 0.90052 0.16605 0.08734 0.16686 1.17428 0.81420 0.72392 0.71969 0.90345 0.90198 0.89215 0.17426 0.21870 0.19477 1.17424 0.81426 0.72031 0.72622 0.89750 0.90701 0.90495 0.19796 0.19642 0.22477 1.17427 0.81423 0.72481 0.70740 0.90266 0.87416 0.92158 0.21128 0.16937 0.21917 0.51505 0.24796 0.51728 0.22968 0.51163 0.29543 0.51660 0.27181 0.52133 0.26636 0.51200 0.31810 0.51384 0.29393 0.51230 0.28461 0.51231 0.28547 0.51385 0.29503 0.51564 0.26904 0.51288 0.29795 0.51811 0.28829 0.50986 0.27163 0.51316 0.27593 0.51104 0.28393 0.51195 0.26957 0.50716 0.23640 0.50812 0.23609 0.51195 0.29036 0.51104 0.28345 0.50466 0.20712 0.49320 0.19152 0.48543 0.15446</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="39">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="39">O O N N 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 H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="39">-0.430698 -0.448833 -0.079747 -0.318736 -0.125185 0.292299 -0.196707 -0.342727 -0.354548 -0.389723 -0.400133 -0.400774 -0.717394 -0.763641 -0.718928 0.236991 0.253041 0.192933 0.211591 0.212304 0.169901 0.192224 0.203087 0.202216 0.191118 0.215315 0.189173 0.193598 0.218508 0.210911 0.205039 0.218472 0.256446 0.255790 0.197694 0.205510 0.288218 0.315286 0.360110</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">-2.80525680e-01 -8.78778893e-01 -2.61203219e-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">-0.7130 -2.2336 -0.6639</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.4369</scalar>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-1.1525 0.2831 0.3741</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">1.7835 -4.3635 2.5800 -1.1525 0.2831 0.3741</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-5.0957 16.5533 -23.8107 -3.3003 14.5495 -7.9987 10.8936 -3.6284 -4.1489 -1.3788</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3335.6326 -886.1746 -913.0108 197.8645 269.3731 182.1229 -124.0885 321.8661 -181.4261 -694.9531 -693.8628 -319.7621 -39.8194 88.3845 30.1434</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">-692.5265816</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.769E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.728E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">1.3259912,-3.2441617,1.9181705,-0.856858,0.2104644,0.2781219</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C11H24N2O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.2805257 -0.8787789 -0.2612032</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="0.29884167"
                        y3="1.60694696"
                        z3="-1.06083069">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000027156 -0.000026762 -0.000073699</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000080983 0.000028951 0.000048908</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000003980 0.000053625 0.000031716</array>
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                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000041442 -0.000075476 0.000016365</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000031429 0.000004749 -0.000022938</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000046820 0.000010303 0.000020131</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000052075 -0.000051268 -0.000007056</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000007042 -0.000037473 0.000000250</array>
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000000417 -0.000007189 0.000008494</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000009850 0.000004523 0.000009276</array>
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                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000009379 -0.000002770 0.000001723</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000000301 -0.000014217 0.000012259</array>
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000002670 0.000007192 -0.000015158</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000001278 0.000024554 0.000003486</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">0.000002965 0.000032119 -0.000020334</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">0.000016618 -0.000004290 0.000017288</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">-0.000005054 -0.000000170 0.000021994</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">0.000008074 0.000005700 -0.000000560</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">0.000020073 0.000011998 -0.000003199</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">0.000046609 0.000013467 -0.000001461</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.38" size="3">0.000032259 0.000018685 -0.000028954</array>
                     </property>
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                        id="a2"
                        x3="1.74187087"
                        y3="0.60586984"
                        z3="2.60100349"/>
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                        id="a3"
                        x3="-1.15421065"
                        y3="0.36250819"
                        z3="0.54328122"/>
                  <atom elementType="N"
                        id="a4"
                        x3="2.38384924"
                        y3="0.18395105"
                        z3="1.30494411"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.30510076"
                        y3="-0.30948057"
                        z3="0.37301538"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.07233854"
                        y3="-0.89304274"
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                  <atom elementType="C"
                        id="a7"
                        x3="0.19375687"
                        y3="0.80462436"
                        z3="0.21765381"/>
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                        x3="-2.09237031"
                        y3="1.48158407"
                        z3="0.82773442"/>
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                        x3="-1.77315522"
                        y3="-0.71601816"
                        z3="-0.25930468"/>
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                        y3="0.97825615"
                        z3="1.54940371"/>
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                        x3="-3.04058257"
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                        z3="0.41815753"/>
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                        y3="-2.92009995"
                        z3="-0.01888319"/>
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                        y3="-2.51017486"
                        z3="-1.23127349"/>
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                        x3="2.74457895"
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                        x3="0.11251019"
                        y3="1.0105303"
                        z3="-1.82947906"/>
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                        id="a39"
                        x3="2.07484071"
                        y3="-0.08167256"
                        z3="3.2339634"/>
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               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a38" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a39" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a37" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a13 a28" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a13 a30" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a14 a33" order="S"/>
                  <bond atomRefs2="a15 a35" order="S"/>
                  <bond atomRefs2="a15 a36" order="S"/>
                  <bond atomRefs2="a15 a34" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">192.1298999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C11H24N2O2/c1-11(2,3)9(12-15)10(14)13-7-5-4-6-8-13/h9-10,12,14-15H,4-8H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,14,15,12,10,11,8,9,5,7,6,4,3,1,2/E:(1,2,3)(5,6)(7,8)/rA:39OONNCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s5;s1s3s5;s3;s3;s8;s9;s10s11;s6;s6;s6;s5;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s4;s1;s2;/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-KIMIK2077</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000271305</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">16-Mar-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">111</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C11H24N2O2)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
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                        x3="1.74187"
                        y3="0.60587"
                        z3="2.6010"/>
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                        x3="-1.15421"
                        y3="0.36251"
                        z3="0.54328"/>
                  <atom elementType="N"
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                        y3="0.18395"
                        z3="1.30494"/>
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                        x3="1.3051"
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                        x3="2.07234"
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                        x3="0.19376"
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                        z3="0.21765"/>
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                        id="a10"
                        x3="-3.35869"
                        y3="0.97826"
                        z3="1.5494"/>
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                        id="a11"
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                        y3="-1.26523"
                        z3="0.43305"/>
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                        id="a12"
                        x3="-4.04835"
                        y3="-0.13205"
                        z3="0.72555"/>
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                        id="a13"
                        x3="1.11515"
                        y3="-1.44219"
                        z3="-1.9790"/>
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                        id="a14"
                        x3="3.03511"
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                        z3="-1.51766"/>
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                        id="a15"
                        x3="2.92078"
                        y3="-2.10541"
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                        id="a18"
                        x3="-2.38735"
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                        x3="-2.05616"
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                        z3="-1.2849"/>
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                        id="a22"
                        x3="-4.04786"
                        y3="1.82911"
                        z3="1.71325"/>
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                        id="a23"
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                        z3="2.54213"/>
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                        x3="-3.49781"
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                        y3="-1.79944"
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                        x3="2.27283"
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                        z3="-0.01888"/>
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                        z3="-1.23127"/>
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                        y3="1.08829"
                        z3="0.94621"/>
                  <atom elementType="H"
                        id="a38"
                        x3="0.11251"
                        y3="1.01053"
                        z3="-1.82948"/>
                  <atom elementType="H"
                        id="a39"
                        x3="2.07484"
                        y3="-0.08167"
                        z3="3.23396"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a38" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a39" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a37" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a13 a28" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a13 a30" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a14 a33" order="S"/>
                  <bond atomRefs2="a15 a35" order="S"/>
                  <bond atomRefs2="a15 a36" order="S"/>
                  <bond atomRefs2="a15 a34" order="S"/>
               </bondArray>
               <formula concise="C11H24N2O2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">192.1298999999999</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/C11H24N2O2/c1-11(2,3)9(12-15)10(14)13-7-5-4-6-8-13/h9-10,12,14-15H,4-8H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,14,15,12,10,11,8,9,5,7,6,4,3,1,2/E:(1,2,3)(5,6)(7,8)/rA:39OONNCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s5;s1s3s5;s3;s3;s8;s9;s10s11;s6;s6;s6;s5;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s4;s1;s2;/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-2065.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=000271305-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000271305</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="39">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="39">16 16 14 14 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 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="39">15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="39">0 0 2 2 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 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="39">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000345 0.000095 0.088382 0.027711</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">-2.387865e-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">1148.1689296952</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">198</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">456</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">198</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">60</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="0.298842"
                                 y3="1.606947"
                                 z3="-1.060831">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.741871"
                                 y3="0.60587"
                                 z3="2.601003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-1.154211"
                                 y3="0.362508"
                                 z3="0.543281">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="2.383849"
                                 y3="0.183951"
                                 z3="1.304944">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.305101"
                                 y3="-0.309481"
                                 z3="0.373015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.072339"
                                 y3="-0.893043"
                                 z3="-0.885628">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.193757"
                                 y3="0.804624"
                                 z3="0.217654">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.09237"
                                 y3="1.481584"
                                 z3="0.827734">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.773155"
                                 y3="-0.716018"
                                 z3="-0.259305">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.358693"
                                 y3="0.978256"
                                 z3="1.549404">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.040583"
                                 y3="-1.265226"
                                 z3="0.433047">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-4.048353"
                                 y3="-0.13205"
                                 z3="0.725547">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.115149"
                                 y3="-1.442191"
                                 z3="-1.978998">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.03511"
                                 y3="0.156465"
                                 z3="-1.517655">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.920775"
                                 y3="-2.105414"
                                 z3="-0.395968">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.831005"
                                 y3="-1.159128"
                                 z3="0.900033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.432549"
                                 y3="1.586933"
                                 z3="0.957842">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-2.387346"
                                 y3="2.003923"
                                 z3="-0.113843">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.560575"
                                 y3="2.219686"
                                 z3="1.455685">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.043571"
                                 y3="-1.533367"
                                 z3="-0.382506">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.056158"
                                 y3="-0.362591"
                                 z3="-1.284896">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-4.047857"
                                 y3="1.829114"
                                 z3="1.713248">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.073279"
                                 y3="0.579388"
                                 z3="2.542134">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.744758"
                                 y3="-1.747426"
                                 z3="1.385124">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.497813"
                                 y3="-2.04171"
                                 z3="-0.210654">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.931717"
                                 y3="-0.526633"
                                 z3="1.262196">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.413916"
                                 y3="0.293472"
                                 z3="-0.232506">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.45298"
                                 y3="-0.68082"
                                 z3="-2.432617">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.721952"
                                 y3="-1.866145"
                                 z3="-2.80101">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.475544"
                                 y3="-2.254764"
                                 z3="-1.589733">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.469884"
                                 y3="-0.250853"
                                 z3="-2.449636">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.879806"
                                 y3="0.3794"
                                 z3="-0.840144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="2.513122"
                                 y3="1.099303"
                                 z3="-1.75356">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.597496"
                                 y3="-1.799442"
                                 z3="0.418158">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="2.272833"
                                 y3="-2.9201"
                                 z3="-0.018883">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="3.523162"
                                 y3="-2.510175"
                                 z3="-1.231273">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="2.744579"
                                 y3="1.088291"
                                 z3="0.946213">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="0.11251"
                                 y3="1.01053"
                                 z3="-1.829479">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="2.074841"
                                 y3="-0.081673"
                                 z3="3.233963">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a38" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a39" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a37" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a15 a35" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                        </bondArray>
                        <formula concise="C11H24N2O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">192.1298999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H24N2O2/c1-11(2,3)9(12-15)10(14)13-7-5-4-6-8-13/h9-10,12,14-15H,4-8H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,14,15,12,10,11,8,9,5,7,6,4,3,1,2/E:(1,2,3)(5,6)(7,8)/rA:39OONNCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s5;s1s3s5;s3;s3;s8;s9;s10s11;s6;s6;s6;s5;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s4;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="780">0.000000 4.061221 0.000000 2.496631 3.561002 0.000000 3.459633 1.506625 3.623518 0.000000 2.596376 2.447972 2.555147 1.508530 0.000000 3.070169 3.809533 3.745506 2.460805 1.585365 0.000000 1.513040 2.848949 1.455513 2.522685 1.581282 2.761951 0.000000 3.049637 4.314251 1.487746 4.684882 3.867492 5.091097 2.461067 0.000000 3.214309 4.720610 1.480018 4.531832 3.168716 3.900185 2.531518 2.472450 0.000000 4.537195 5.221138 2.500234 5.802368 4.979270 6.239171 3.797842 1.541986 2.942095 0.000000 4.651108 5.574307 2.494007 5.681970 4.449946 5.293335 3.845989 2.932550 1.545107 2.525997 0.000000 5.011323 6.130951 2.941745 6.465971 5.367982 6.374784 4.373878 2.537740 2.547053 1.545041 1.544424 0.000000 3.287344 5.056060 3.843023 3.877913 2.617457 1.553459 3.274511 5.168596 3.439036 6.190593 4.808262 5.974344 0.000000 3.130455 4.340251 4.673363 2.896888 2.604740 1.558157 3.391857 5.792050 5.046195 7.138831 6.537621 7.435768 2.540628 0.000000 4.593278 4.209835 4.855753 2.902169 2.535175 1.558671 4.035032 6.284554 4.897150 7.261213 6.077086 7.329441 2.491211 2.527321 0.000000 3.432107 2.614994 2.526605 2.092639 1.106533 2.190958 2.174408 3.940141 2.884798 4.748017 3.901093 4.989336 2.906834 3.526199 2.634808 0.000000 2.023195 2.318790 2.046677 2.428252 2.167892 3.498224 1.103135 2.530463 3.413233 3.885093 4.524695 4.804929 4.273940 3.866219 4.653762 2.775421 0.000000 2.875758 5.135696 2.155615 5.299958 4.384408 5.373719 2.865362 1.116430 2.792216 2.182177 3.378334 2.833002 5.255661 5.898035 6.718809 4.624999 3.045357 0.000000 3.188375 3.849975 2.108725 4.441331 3.972526 5.326246 2.571537 1.105406 3.406573 2.187044 3.921839 3.500400 5.689103 5.849611 6.497508 4.176696 2.149597 1.787043 0.000000 3.481920 4.608291 2.112739 4.188541 2.754082 3.220565 2.712448 3.413882 1.102511 3.924324 2.173726 3.495738 2.686479 4.558479 4.005429 2.301955 3.702936 3.793459 4.210896 0.000000 3.078199 5.519343 2.163679 5.169105 3.748273 4.181541 2.946551 2.804550 1.121088 3.395250 2.176045 2.839696 3.421184 5.122949 5.347662 3.707303 3.876104 2.661097 3.797965 1.791747 0.000000 5.161266 5.983760 3.448615 6.651324 5.918105 7.184782 4.612773 2.174590 3.942452 1.107136 3.496921 2.195841 7.140781 7.962720 8.275937 5.778772 4.550091 2.475099 2.530900 4.972343 4.214179 0.000000 5.040678 4.815583 2.779437 5.609568 4.966425 6.355705 4.015901 2.171476 3.349098 1.107280 2.802127 2.181032 6.486166 7.346643 7.195088 4.578468 3.976928 3.090957 2.481778 4.139682 4.070383 1.788482 0.000000 5.147622 5.210202 2.773150 5.480808 4.415134 5.393580 4.063350 3.341078 2.170705 2.798794 1.107466 2.178036 5.129266 6.742240 5.949681 3.656158 4.625559 4.055523 4.140682 2.462595 3.085603 3.820651 2.619286 0.000000 5.333862 6.509177 3.441098 6.468737 5.138995 5.727270 4.681106 3.932826 2.175838 3.498193 1.107401 2.196900 4.976533 7.015647 6.421579 4.555353 5.475416 4.196386 4.968810 2.512220 2.460042 4.357433 3.824686 1.788911 0.000000 6.107976 6.900126 3.946766 7.350120 6.303626 7.335135 5.397573 3.504794 3.511032 2.195811 2.193033 1.106354 6.921573 8.465490 8.179467 5.808630 5.773659 3.843309 4.352506 4.340073 3.844922 2.556208 2.513029 2.507636 2.553591 0.000000 4.961998 6.783810 3.351461 6.970320 5.782505 6.626152 4.657743 2.815190 2.827261 2.181199 2.181409 1.110212 6.052547 7.560315 7.718748 5.558947 5.155404 2.654564 3.834298 3.836544 2.664013 2.505625 3.094783 3.093231 2.508545 1.781804 0.000000 2.671972 5.352956 3.539430 4.294816 2.955600 2.249564 3.049209 4.667407 3.111302 5.756551 4.556154 5.526043 1.106311 2.864541 3.502488 3.387955 4.079011 4.544448 5.252260 2.677584 2.777464 6.614038 6.226618 5.092968 4.732643 6.532257 5.429218 0.000000 4.137129 5.940791 4.942013 4.636794 3.559691 2.176784 4.310536 6.238920 4.472005 7.268402 5.788088 6.981412 1.106187 2.731728 2.697898 3.871870 5.264530 6.251770 6.751922 3.688905 4.339746 8.205130 7.584462 6.122851 5.829813 7.910452 6.993571 1.775105 0.000000 3.901765 5.229635 3.749128 4.238881 2.885251 2.213550 3.564535 5.137959 3.032231 5.916754 4.175401 5.507457 1.104942 3.517186 2.725167 2.743302 4.609840 5.339551 5.782824 2.070150 3.175336 6.931731 6.139942 4.413333 4.211273 6.352827 5.678238 1.785571 1.780941 0.000000 3.928830 5.406381 5.542203 3.932607 3.557679 2.193550 4.354478 6.684397 5.701174 8.008277 7.192009 8.162095 2.680590 1.106131 2.821076 4.359923 4.920749 6.696797 6.830857 5.127294 5.648561 8.841510 8.271641 7.454320 7.534521 9.189159 8.207695 3.047437 2.405805 3.704209 0.000000 3.791949 4.057530 5.220678 2.622497 2.928381 2.210909 3.858330 6.297897 5.787338 7.646204 7.226174 8.097449 3.501216 1.105546 2.700247 3.832815 4.071176 6.514889 6.185081 5.301674 5.998668 8.453953 7.734675 7.304797 7.790205 9.104047 8.316395 3.924688 3.680190 4.369177 1.776434 0.000000 2.374997 4.449778 4.389496 3.195157 2.822465 2.217440 3.058100 5.293371 4.888799 6.738133 6.419960 7.121457 2.909354 1.103207 3.504204 3.869313 3.452284 5.246103 5.305612 4.632581 4.820280 7.456395 7.066199 6.752815 6.955420 8.195369 7.137704 2.806090 3.242990 3.927891 1.795226 1.794551 0.000000 4.967093 3.740813 5.221916 2.488609 2.734428 2.201709 4.290315 6.580840 5.520567 7.575215 6.659557 7.831583 3.469298 2.808776 1.101985 2.880222 4.666442 7.111044 6.620842 4.717135 6.076902 8.561256 7.393872 6.415755 7.127237 8.664867 8.305804 4.389330 3.726279 3.739723 3.261695 2.531872 3.780866 0.000000 5.047420 4.424725 4.778721 3.376385 2.811658 2.213686 4.272245 6.256723 4.613654 7.026435 5.583479 6.948726 2.714129 3.506086 1.107129 2.454444 4.965278 6.780287 6.579268 3.613002 5.184959 8.093604 6.883759 5.340657 5.840265 7.699051 7.421947 3.761961 3.025644 2.478001 3.803468 3.760789 4.384341 1.789305 0.000000 5.232206 5.250626 5.768810 3.871530 3.512348 2.199880 4.916525 7.190817 5.675799 8.201295 6.884955 8.173889 2.738286 2.726019 1.106542 3.689919 5.579463 7.520627 7.445516 4.746537 5.978612 9.209775 8.203477 6.834774 7.110219 9.035309 8.476743 3.770383 2.474511 3.079238 2.567447 2.937656 3.784349 1.797579 1.789204 0.000000 3.206066 1.994112 3.986186 1.037615 2.086725 2.780869 2.667950 4.854358 5.011858 6.133993 6.266616 6.905205 4.197051 2.650161 3.468753 2.952082 2.365219 5.319657 4.480398 4.794650 5.489078 6.875634 6.054207 6.194090 7.078326 7.850691 7.298299 4.449457 4.880178 4.770279 3.721715 2.232115 2.709699 3.057010 4.149838 4.277452 0.000000 0.990582 4.737904 2.766678 3.958134 2.831198 2.890566 2.059066 3.484848 3.000358 4.844290 4.498898 5.014621 2.653956 3.060760 4.432879 3.560040 2.864232 3.190535 3.879894 3.146691 2.623957 5.525364 5.426429 5.109205 4.997119 6.112737 4.853146 1.827665 3.436486 3.294149 3.639731 3.945837 2.403452 5.009286 4.836849 4.938194 3.826003 0.000000 4.944782 0.992080 4.226564 1.971587 2.971434 4.198733 3.663621 5.059581 5.235684 5.786578 5.950924 6.617265 5.472383 4.853524 4.241171 2.855743 3.265286 5.955554 4.655618 4.991068 6.128960 6.591746 5.236293 5.424156 6.838246 7.292305 7.366214 5.924486 6.303156 5.527035 5.854747 4.479825 5.144140 3.632901 4.321675 5.285224 2.655403 5.539142 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C11H24N2O2</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-0.297369"
                                 y3="0.082757"
                                 z3="2.051702">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.030049"
                                 y3="2.748313"
                                 z3="-0.923446">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="1.272609"
                                 y3="0.239045"
                                 z3="0.116784">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-1.997074"
                                 y3="1.669497"
                                 z3="-0.510001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.235502"
                                 y3="0.377023"
                                 z3="-0.351313">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.338996"
                                 y3="-0.731302"
                                 z3="-0.091894">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.033219"
                                 y3="0.594444"
                                 z3="0.652527">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.405572"
                                 y3="0.847758"
                                 z3="0.864615">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.532696"
                                 y3="-1.163284"
                                 z3="-0.278539">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.710883"
                                 y3="0.787652"
                                 z3="0.045915">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.825815"
                                 y3="-1.272595"
                                 z3="-1.117139">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="4.029751"
                                 y3="-0.668072"
                                 z3="-0.361936">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.738446"
                                 y3="-2.148918"
                                 z3="0.115326">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.250978"
                                 y3="-0.371462"
                                 z3="1.119163">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.228706"
                                 y3="-0.814002"
                                 z3="-1.369012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.788181"
                                 y3="0.178679"
                                 z3="-1.343774">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.015564"
                                 y3="1.678931"
                                 z3="0.84853">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.559876"
                                 y3="0.333137"
                                 z3="1.843274">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.140589"
                                 y3="1.897455"
                                 z3="1.087872">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.681056"
                                 y3="-1.530251"
                                 z3="-0.874842">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.631919"
                                 y3="-1.836171"
                                 z3="0.612649">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.537474"
                                 y3="1.216042"
                                 z3="0.645065">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.595362"
                                 y3="1.409757"
                                 z3="-0.862771">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.678952"
                                 y3="-0.726756"
                                 z3="-2.069489">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.009752"
                                 y3="-2.33659"
                                 z3="-1.362943">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.941193"
                                 y3="-0.708836"
                                 z3="-0.987741">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.234134"
                                 y3="-1.269287"
                                 z3="0.548745">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.087195"
                                 y3="-2.245091"
                                 z3="1.004453">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.567407"
                                 y3="-2.869053"
                                 z3="0.249044">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.156418"
                                 y3="-2.477381"
                                 z3="-0.76459">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.935851"
                                 y3="-1.213427"
                                 z3="1.332632">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.883036"
                                 y3="0.507017"
                                 z3="0.89331">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.660017"
                                 y3="-0.157739"
                                 z3="2.02589">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.656414"
                                 y3="0.173498"
                                 z3="-1.606247">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-2.641637"
                                 y3="-1.155363"
                                 z3="-2.243401">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-4.053495"
                                 y3="-1.534751"
                                 z3="-1.21191">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-2.289914"
                                 y3="1.999905"
                                 z3="0.428999">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-0.375458"
                                 y3="-0.904305"
                                 z3="2.022335">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-1.313462"
                                 y3="2.938767"
                                 z3="-1.854911">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a38" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a39" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a37" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a15 a35" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                        </bondArray>
                        <formula concise="C11H24N2O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">192.1298999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H24N2O2/c1-11(2,3)9(12-15)10(14)13-7-5-4-6-8-13/h9-10,12,14-15H,4-8H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,14,15,12,10,11,8,9,5,7,6,4,3,1,2/E:(1,2,3)(5,6)(7,8)/rA:39OONNCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s5;s1s3s5;s3;s3;s8;s9;s10s11;s6;s6;s6;s5;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s4;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.9099850 0.3559579 0.3199694</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= 9591 NPrTT= 47358 LenC2= 8981 LenP2D= 29422.</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= 198 RedAO= T EigKep= 2.28D-03 NBF= 198</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198</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= 196 196 196 196 196 MxSgAt= 39 MxSgA2= 39.</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">-692.166457069223</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-692.256573727606</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.090116658383</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-692.508810818361</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.252237090755</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-692.516600856223</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.007790037862</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-692.526120403904</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.009519547682</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-692.526524431697</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000404027792</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-692.526544076474</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000019644777</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-692.526548647627</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004571154</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-692.526508094200</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000040553427</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-692.526509013472</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000919272</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-692.526508951526</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000061946</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-692.526509161435</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000209909</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-692.526509167300</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005865</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-692.526509167773</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000473</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-692.526509167853</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000079</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-692.526509167852</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000001</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">-692.526509168</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.889960031583e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.911124667015e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.381433224994e+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=198153703.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      138952 IEndB=      138952 NGot=   402653184 MDV=   208439682</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   208439682 LenY=   208400037</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=  19701 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=    39.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     40 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=111111111111111111111111111111111111111</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= 402652592 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=198026015.</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= 19701 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 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">117 vectors produced by pass 0 Test12= 8.28D-15 1.00D-09 XBig12= 1.27D+02 1.68D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 117 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">117 vectors produced by pass 1 Test12= 8.28D-15 1.00D-09 XBig12= 1.36D+01 9.43D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">117 vectors produced by pass 2 Test12= 8.28D-15 1.00D-09 XBig12= 2.74D-02 1.86D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">117 vectors produced by pass 3 Test12= 8.28D-15 1.00D-09 XBig12= 7.64D-06 2.48D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">50 vectors produced by pass 4 Test12= 8.28D-15 1.00D-09 XBig12= 4.11D-10 3.98D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 5 Test12= 8.28D-15 1.00D-09 XBig12= 2.81D-14 1.77D-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 521 with 120 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 140.38 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">160.702 4.236 136.750 -2.162 -0.439 123.680</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">221.546 7.273 226.220 -5.140 -4.411 215.255</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">PT2679.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-03-16T02:42:54.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="60">-18.77783 -18.74465 -14.02853 -13.98513 -9.96097 -9.92886 -9.92169 -9.91738 -9.90834 -9.89221 -9.88959 -9.88828 -9.88474 -9.87541 -9.87475 -0.94912 -0.91210 -0.82985 -0.77781 -0.72017 -0.71367 -0.67624 -0.63237 -0.61851 -0.60968 -0.58048 -0.55738 -0.53768 -0.48828 -0.48325 -0.45461 -0.44622 -0.43160 -0.41414 -0.40631 -0.40071 -0.39367 -0.38150 -0.37361 -0.37089 -0.36521 -0.35180 -0.34842 -0.33670 -0.33535 -0.32743 -0.32424 -0.31650 -0.29871 -0.28894 -0.28664 -0.28047 -0.28028 -0.27436 -0.27058 -0.26474 -0.22959 -0.22351 -0.18515 -0.16452</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="138">0.01281 0.02979 0.06361 0.07834 0.08512 0.09505 0.10258 0.10489 0.10975 0.11333 0.11552 0.12127 0.12524 0.13088 0.13464 0.14258 0.14802 0.15433 0.16018 0.16477 0.16556 0.17832 0.18425 0.18828 0.19284 0.19754 0.20485 0.20563 0.21332 0.21592 0.22198 0.22618 0.22970 0.23881 0.24125 0.24728 0.26504 0.26818 0.27581 0.28803 0.29164 0.30069 0.30598 0.31203 0.32083 0.33566 0.34859 0.35035 0.36482 0.36868 0.38058 0.38423 0.39006 0.39744 0.40313 0.41903 0.43365 0.44689 0.45375 0.46361 0.47197 0.48650 0.49181 0.50337 0.51570 0.52573 0.53042 0.54572 0.56035 0.57328 0.59870 0.60787 0.62273 0.67779 0.68566 0.70696 0.73085 0.75169 0.80474 0.83821 0.84607 0.85005 0.87945 0.88371 0.90903 0.91466 0.93033 0.95162 0.95906 0.97676 0.98509 0.99828 1.00170 1.01689 1.03208 1.03946 1.05413 1.06324 1.08798 1.10238 1.11067 1.12616 1.13701 1.14488 1.15667 1.16656 1.18515 1.19216 1.20217 1.21644 1.23318 1.26795 1.30158 1.31357 1.32731 1.37243 1.40807 1.45378 1.47199 1.50303 1.57553 1.66125 1.74952 22.47054 22.51688 22.58431 22.59723 22.62212 22.65140 22.65926 22.67242 22.67861 22.68384 22.69445 31.48461 31.56099 41.46572 41.53811</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="39">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="39">O O N N 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 H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="39">-0.430725 -0.448817 -0.079653 -0.318875 -0.124511 0.292132 -0.196769 -0.342516 -0.354764 -0.390007 -0.400050 -0.400783 -0.717603 -0.763599 -0.718963 0.236874 0.253091 0.192903 0.211559 0.212333 0.169908 0.192245 0.203142 0.202215 0.191100 0.215348 0.189192 0.193614 0.218510 0.210988 0.204996 0.218482 0.256408 0.255780 0.197700 0.205514 0.288206 0.315283 0.360111</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 N C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="15">-0.115443 -0.088705 -0.079653 -0.030669 0.112363 0.292132 0.056322 0.061945 0.027477 0.005381 -0.006735 0.003757 -0.094492 -0.083713 -0.059968</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">8.29389738e-02 -7.77621831e-01 -5.54812948e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.60702241e+02 4.23600299e+00 1.36750351e+02 -2.16191713e+00 -4.38535191e-01 1.23679831e+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">-13.3421 -8.7667 0.0003 0.0005 0.0008 13.5773 35.7879 47.4500 63.7459</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="111">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="111">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="111">35.1446 47.3126 63.6930 101.5260 122.4730 134.3021 180.9404 201.4702 207.1318 228.1360 237.9357 248.5204 254.6257 266.1824 273.9345 279.7985 312.2837 324.3225 342.4692 354.7627 368.6257 406.9656 419.7273 443.2692 465.5663 490.1943 507.2536 623.9259 647.5861 731.6680 769.0772 791.2604 807.5999 808.7129 851.1211 858.0927 883.5811 910.7427 921.7545 930.5677 935.9583 944.5895 955.8308 979.8765 1008.3194 1021.5271 1041.0570 1063.0020 1078.5282 1089.0748 1103.6357 1123.8060 1142.9367 1149.2335 1185.6349 1189.2564 1217.2519 1221.3035 1234.7836 1253.1936 1261.6065 1267.3531 1280.7399 1306.3108 1328.9223 1333.1912 1339.4769 1345.1755 1349.4744 1352.7329 1370.4690 1371.2986 1377.7143 1403.1347 1417.8410 1434.1163 1453.7846 1454.4388 1457.3121 1463.4152 1468.4889 1472.6110 1480.8196 1480.9089 1482.5447 1490.9353 1508.4690 2836.9226 2896.1184 2966.5295 2969.9109 2972.5627 2978.4131 2982.7588 2984.8776 3017.2106 3032.7268 3036.4547 3043.6225 3052.9125 3053.9039 3056.0871 3059.5360 3061.9582 3064.6044 3075.9509 3090.7305 3101.0567 3350.1764 3554.2517 3559.4544</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="111">3.8144 3.2995 3.3885 2.9809 3.3695 3.3479 2.9267 2.7199 1.2409 1.7274 2.2928 1.9754 1.9288 1.5799 1.4477 1.6815 1.5324 1.5351 2.5672 2.2101 2.4815 2.2416 2.5910 2.9012 3.2168 1.9944 2.5516 3.5071 3.0058 4.6845 3.2518 4.0855 1.6539 2.9490 2.0909 1.7185 2.7763 2.0583 1.9110 1.7046 2.4612 1.2808 1.2977 2.4880 1.6332 1.5009 2.1167 2.0790 1.5677 1.5619 2.1076 2.7780 1.3752 1.4385 2.0756 1.6737 2.2734 1.6052 2.4394 1.7093 1.3070 1.2106 1.6628 1.4667 1.2795 1.3133 1.4081 1.4498 1.3849 1.1657 1.2384 1.2966 1.1963 1.2024 1.2268 1.0745 1.0609 1.0916 1.0574 1.0879 1.0946 1.0681 1.0623 1.0778 1.0570 1.0552 1.0549 1.0713 1.0693 1.0629 1.0361 1.0365 1.0367 1.0608 1.0612 1.0845 1.0950 1.0916 1.1029 1.1023 1.0906 1.0927 1.0983 1.0923 1.0961 1.0959 1.0999 1.0981 1.0750 1.0682 1.0653</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="111">0.0028 0.0044 0.0081 0.0181 0.0298 0.0356 0.0565 0.0650 0.0314 0.0530 0.0765 0.0719 0.0737 0.0660 0.0640 0.0776 0.0880 0.0951 0.1774 0.1639 0.1987 0.2187 0.2689 0.3359 0.4108 0.2824 0.3868 0.8044 0.7427 1.4776 1.1332 1.5071 0.6356 1.1364 0.8924 0.7455 1.2771 1.0059 0.9566 0.8697 1.2703 0.6733 0.6985 1.4075 0.9783 0.9228 1.3516 1.3841 1.0745 1.0915 1.5125 2.0671 1.0584 1.1194 1.7191 1.3947 1.9847 1.4106 2.1914 1.5816 1.2257 1.1457 1.6070 1.4747 1.3314 1.3753 1.4885 1.5457 1.4859 1.2568 1.3704 1.4366 1.3379 1.3948 1.4531 1.3020 1.3210 1.3605 1.3231 1.3727 1.3907 1.3647 1.3725 1.3926 1.3688 1.3819 1.4142 5.0801 5.2840 5.5109 5.3844 5.3962 5.4187 5.5606 5.5704 5.8171 5.9338 5.9297 6.0197 6.0529 5.9928 6.0126 6.0575 6.0336 6.0650 6.1091 6.1904 6.2218 7.1085 7.9505 7.9520</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="111">0.5456 0.3861 0.1392 0.4043 1.1994 0.3526 0.5724 0.0678 1.8616 6.1878 10.8313 13.8271 5.3701 17.0609 21.8259 22.4682 119.7904 83.7493 2.2333 3.1645 3.8224 5.6391 20.1298 2.1570 20.8647 3.3080 0.6179 2.8625 12.6883 58.3585 8.0419 46.8572 11.7346 62.7150 3.9712 3.4483 30.1802 2.1125 4.1677 6.4292 36.8943 7.0021 1.9654 44.5931 30.6502 0.2859 20.6030 22.1092 11.8567 35.2961 11.4131 6.6072 21.5055 15.0037 78.2873 0.6772 13.2175 22.7568 18.1108 33.4703 2.8152 16.7051 6.9450 26.2161 8.8511 9.4644 1.1900 3.4881 1.3843 14.7760 19.1438 10.3669 16.7544 20.2518 6.5230 6.4347 9.7842 7.2219 10.5589 12.7590 10.5761 1.9574 6.8356 2.3572 5.5671 11.1506 19.5663 74.9757 71.9850 38.9579 48.3332 37.6086 32.7730 34.7004 35.8813 13.6884 72.0649 40.0034 24.9636 61.9383 42.4905 40.4925 28.9087 34.5738 45.4350 59.8157 11.5351 18.0189 0.9059 14.9719 2.9441</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="39">8 8 7 7 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 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="12987">-0.01 0.19 -0.02 -0.18 0.07 0.00 0.01 0.01 -0.02 -0.09 0.01 0.08 0.00 0.05 -0.01 0.06 -0.02 0.00 0.02 0.08 -0.06 0.02 -0.10 0.05 -0.05 0.02 -0.12 0.06 -0.13 0.11 -0.02 0.00 -0.06 -0.01 -0.13 0.04 0.13 0.02 0.04 0.02 -0.04 -0.02 0.08 -0.08 -0.01 -0.04 0.12 -0.04 0.06 0.10 -0.13 -0.05 -0.16 0.03 0.07 -0.09 0.10 -0.04 0.13 -0.19 -0.14 -0.06 -0.17 0.05 -0.22 0.17 0.14 -0.07 0.14 0.07 0.08 -0.03 -0.07 0.01 -0.13 0.02 -0.15 0.09 -0.10 -0.20 0.01 0.18 0.08 0.01 0.16 -0.01 0.11 0.10 -0.01 0.03 0.07 -0.08 -0.01 -0.02 -0.09 -0.06 -0.01 0.02 -0.01 0.04 -0.11 -0.03 0.11 -0.07 0.00 0.11 -0.12 -0.01 -0.02 -0.02 0.11 -0.07 0.19 0.04 -0.31 0.10 0.05 -0.06 0.03 0.07 0.09 -0.06 -0.09 0.00 -0.04 0.10 0.06 -0.02 -0.06 0.03 -0.03 0.02 0.00 0.00 0.02 -0.01 -0.01 0.06 0.01 -0.11 0.13 -0.01 0.01 -0.06 -0.03 0.01 0.06 -0.06 0.13 -0.15 -0.03 0.07 -0.15 -0.02 0.00 0.12 -0.04 0.07 -0.04 0.06 -0.05 -0.02 0.06 -0.07 0.04 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</module>
