<?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-KIMIK2120</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000033205</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">2-May-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-1.0552"
                        y3="1.4367"
                        z3="-0.1553"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-2.7588"
                        y3="-0.8113"
                        z3="0.0965"/>
                  <atom elementType="N"
                        id="a3"
                        x3="4.2407"
                        y3="-2.5572"
                        z3="0.1828"/>
                  <atom elementType="C" id="a4" x3="0.0037" y3="2.2775" z3="0.2819"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-3.2503"
                        y3="0.5611"
                        z3="0.2138"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.1586"
                        y3="1.4792"
                        z3="0.7400"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.1896"
                        y3="2.1687"
                        z3="-0.6838"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-3.7994"
                        y3="-1.6818"
                        z3="-0.4493"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.3087"
                        y3="-1.3060"
                        z3="1.3971"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.9992"
                        y3="0.9146"
                        z3="-0.4539"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.5179"
                        y3="3.7068"
                        z3="0.3589"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-4.2793"
                        y3="-1.1826"
                        z3="-1.8016"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.7379"
                        y3="-2.7092"
                        z3="1.2832"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.0594"
                        y3="0.9457"
                        z3="0.4375"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.6667"
                        y3="-0.2429"
                        z3="-1.1388"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.8073"
                        y3="-0.2124"
                        z3="0.6496"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.4146"
                        y3="-1.4010"
                        z3="-0.9265"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.4849"
                        y3="-1.3858"
                        z3="-0.0323"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.3235"
                        y3="1.9651"
                        z3="1.2851"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-4.1328"
                        y3="0.6221"
                        z3="0.8629"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-3.5242"
                        y3="0.9573"
                        z3="-0.7696"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.6089"
                        y3="2.4776"
                        z3="0.7410"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-1.8563"
                        y3="1.2670"
                        z3="1.7702"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.8583"
                        y3="3.0320"
                        z3="-0.5719"/>
                  <atom elementType="H"
                        id="a25"
                        x3="0.8378"
                        y3="2.1871"
                        z3="-1.7237"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.4054"
                        y3="-2.6875"
                        z3="-0.6284"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-4.6543"
                        y3="-1.7771"
                        z3="0.2321"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-1.4819"
                        y3="-0.7050"
                        z3="1.7856"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-3.1116"
                        y3="-1.2898"
                        z3="2.1448"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-1.1501"
                        y3="3.8675"
                        z3="1.2381"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-1.1016"
                        y3="3.9710"
                        z3="-0.5298"/>
                  <atom elementType="H"
                        id="a32"
                        x3="0.3082"
                        y3="4.4203"
                        z3="0.4519"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-4.9382"
                        y3="-0.3128"
                        z3="-1.7183"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-3.4436"
                        y3="-0.9379"
                        z3="-2.4664"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-4.8653"
                        y3="-1.9676"
                        z3="-2.2934"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-2.5151"
                        y3="-3.4685"
                        z3="1.1532"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-1.0192"
                        y3="-2.7897"
                        z3="0.4602"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-1.2051"
                        y3="-2.9649"
                        z3="2.2062"/>
                  <atom elementType="H"
                        id="a39"
                        x3="3.3166"
                        y3="1.8538"
                        z3="0.9750"/>
                  <atom elementType="H"
                        id="a40"
                        x3="0.8337"
                        y3="-0.2653"
                        z3="-1.8357"/>
                  <atom elementType="H"
                        id="a41"
                        x3="4.6386"
                        y3="-0.1880"
                        z3="1.3496"/>
                  <atom elementType="H"
                        id="a42"
                        x3="2.1525"
                        y3="-2.3093"
                        z3="-1.4631"/>
                  <atom elementType="H"
                        id="a43"
                        x3="5.0174"
                        y3="-2.5467"
                        z3="0.8305"/>
                  <atom elementType="H"
                        id="a44"
                        x3="4.0076"
                        y3="-3.4079"
                        z3="-0.3119"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a3 a43" order="S"/>
                  <bond atomRefs2="a3 a44" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a29" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a12 a35" order="S"/>
                  <bond atomRefs2="a12 a34" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a13 a38" order="S"/>
                  <bond atomRefs2="a13 a37" order="S"/>
                  <bond atomRefs2="a13 a36" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a39" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a40" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a41" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a42" order="S"/>
               </bondArray>
               <formula concise="C 15 H 26 N 2 O 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">224.17329999999987</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/C15H26N2O/c1-4-17(5-2)10-11-18-13(3)12-14-6-8-15(16)9-7-14/h6-9,13H,4-5,10-12,16H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,11,8,9,14,15,16,17,5,6,7,4,10,18,3,2,1/E:(1,2)(4,5)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,14.3,15.3/rA:44ONNCCCCCCC3CCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s1s5;s4;s2;s2;s7;s4;s8;s9;s10;s10;s14;s15;s3s16s17;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s15;s16;s17;s3;s3;/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-5533.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=000033205.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=21GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-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=-1,14=-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=-1,14=-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">000033205</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="44">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="44">16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="44">15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="44">0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="44">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="44">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="44">1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 16 16 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="44">4 6 5 8 9 18 43 44 7 11 19 6 20 21 22 23 10 24 25 12 26 27 13 28 29 14 15 30 31 32 33 34 35 36 37 38 16 39 17 40 18 41 18 42</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="44">1.421 1.4216 1.4625 1.4624 1.4625 1.4106 1.0114 1.0113 1.5332 1.5234 1.0983 1.5204 1.0972 1.095 1.0953 1.0944 1.5103 1.0977 1.0979 1.5193 1.0949 1.0974 1.5191 1.0935 1.0973 1.3855 1.3854 1.0948 1.0956 1.0955 1.0944 1.0956 1.0961 1.0943 1.0956 1.096 1.3948 1.0861 1.3949 1.0863 1.3949 1.087 1.3948 1.087</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="44">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="79">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 A75 A76 A77 A78 A79</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="79">4 5 5 8 18 18 43 1 1 1 7 7 11 2 2 2 6 6 20 1 1 1 5 5 22 4 4 4 10 10 24 2 2 2 12 12 26 2 2 2 13 13 28 7 7 14 4 4 4 30 30 31 8 8 8 33 33 34 9 9 9 36 36 37 10 10 16 10 10 17 14 14 18 15 15 18 3 3 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="79">1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="79">6 8 9 9 43 44 44 7 11 19 11 19 19 6 20 21 20 21 21 5 22 23 22 23 23 10 24 25 24 25 25 12 26 27 26 27 27 13 28 29 28 29 29 14 15 15 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 16 39 39 17 40 40 18 41 41 18 42 42 16 17 17</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="79">111.5262 110.4504 110.4585 110.4605 120.0345 120.0308 119.9345 109.9128 108.3932 109.2503 111.2988 109.2633 108.6863 110.6777 111.7115 110.5833 109.8287 105.7793 108.0586 108.742 110.3007 111.8792 104.8069 114.0192 106.8254 112.1889 110.5586 110.3362 108.1178 109.2593 106.1743 111.1855 110.5955 111.9808 105.6573 109.5814 107.5866 111.1866 111.2689 112.0739 104.4898 109.8569 107.6413 119.3068 119.33 121.3632 112.0879 111.5715 110.9252 107.9618 105.7643 108.2735 112.5557 111.8737 109.4458 109.1439 106.3481 107.1879 112.5175 111.7571 109.5738 109.0068 106.4652 107.2523 119.3079 121.2225 119.4694 119.3235 121.2253 119.451 120.0111 119.2968 120.6921 119.9988 119.2969 120.7042 120.0123 119.9923 119.9954</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="79">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="103">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="103">6 6 6 4 4 4 8 8 8 9 9 9 5 5 5 9 9 9 5 5 5 8 8 8 43 43 44 44 1 1 1 11 11 11 19 19 19 1 1 1 7 7 7 19 19 19 2 2 2 20 20 20 21 21 21 4 4 24 24 25 25 2 2 2 26 26 26 27 27 27 2 2 2 28 28 28 29 29 29 7 7 15 15 7 7 14 14 10 10 39 39 10 10 40 40 14 14 41 41 15 15 42 42</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="103">1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 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 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="103">4 4 4 6 6 6 5 5 5 5 5 5 8 8 8 8 8 8 9 9 9 9 9 9 18 18 18 18 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="103">7 11 19 5 22 23 6 20 21 6 20 21 12 26 27 12 26 27 13 28 29 13 28 29 16 17 16 17 10 24 25 10 24 25 10 24 25 30 31 32 30 31 32 30 31 32 1 22 23 1 22 23 1 22 23 14 15 14 15 14 15 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 16 39 16 39 17 40 17 40 18 41 18 41 18 42 18 42 3 17 3 17 3 16 3 16</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="103">178.1611 -59.9965 58.2819 179.9983 65.5885 -53.1711 -178.2305 59.0495 -61.3447 59.2692 -63.4508 176.1551 57.5029 174.5586 -65.4573 -179.998 -62.9423 57.0418 -177.5051 -61.4754 59.1076 60.0005 176.0303 -63.3868 -0.0809 179.9504 -179.9582 0.073 -78.4937 160.732 43.5841 161.4117 40.6374 -76.5104 41.3777 -79.3966 163.4555 75.8446 -45.3745 -166.1814 -163.1663 75.6146 -45.1923 -42.7914 -164.0106 75.1826 59.2582 177.2048 -66.3349 -176.9332 -58.9866 57.4737 -60.553 57.3936 173.8539 -90.013 90.0024 32.1606 -147.824 147.2978 -32.6868 -75.7669 47.5591 166.2074 164.2041 -72.4699 46.1785 48.5617 171.8877 -69.464 -74.6553 48.3731 167.1122 165.2129 -71.7586 46.9804 49.9907 173.0192 -68.2418 -179.985 0.1627 -0.0007 -179.853 179.992 -0.1419 0.0077 179.8739 -0.0073 -179.9529 179.8476 -0.0979 -0.0067 179.9179 -179.8752 0.0493 -179.9604 0.0083 -0.0156 179.9531 179.9675 -0.0012 0.044 -179.9247</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="103">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">236</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">264</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">44</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 12880 NPrTT= 64002 LenC2= 11620 LenP2D= 36544.</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= 232 RedAO= T EigKep= 6.09D-04 NBF= 232</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232</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 25 out of a maximum of 236</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="126">0.00127 0.00154 0.00248 0.00410 0.00433 0.00513 0.00568 0.00674 0.01047 0.01549 0.01552 0.01599 0.01658 0.01978 0.02123 0.02132 0.02160 0.02180 0.02208 0.02244 0.02328 0.02621 0.03421 0.04045 0.04322 0.04443 0.04569 0.04976 0.05178 0.05470 0.05554 0.05566 0.05591 0.05591 0.05657 0.05685 0.05701 0.05749 0.05812 0.06118 0.06662 0.08534 0.09528 0.09575 0.09630 0.09713 0.11400 0.12938 0.13009 0.13252 0.13337 0.14441 0.15453 0.15568 0.15744 0.15935 0.15986 0.15999 0.16000 0.16012 0.16020 0.16030 0.16037 0.16067 0.16077 0.16194 0.16572 0.18086 0.19215 0.20116 0.20872 0.21816 0.22215 0.22731 0.23066 0.23326 0.24794 0.24994 0.26453 0.27309 0.28336 0.29361 0.30187 0.30887 0.31104 0.31646 0.32796 0.33700 0.33760 0.33911 0.33952 0.33980 0.34097 0.34135 0.34151 0.34177 0.34193 0.34206 0.34244 0.34305 0.34337 0.34360 0.34419 0.34522 0.34599 0.34696 0.35130 0.35157 0.35250 0.35610 0.36176 0.38193 0.39056 0.40771 0.42323 0.42664 0.43332 0.43560 0.44849 0.45746 0.45771 0.46210 0.46604 0.47847 0.51392 0.55094</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.34679378D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00092716 0.00000058</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000028 0.00000001</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="226">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 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 A75 A76 A77 A78 A79 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="226">2.80392 2.76684 2.80552 2.81337 2.81145 2.64656 1.91835 1.91833 2.92105 2.91269 2.10370 2.90104 2.11587 2.08684 2.10425 2.10257 2.88176 2.09225 2.09677 2.91151 2.08843 2.11808 2.91127 2.09122 2.11918 2.67994 2.68754 2.08855 2.08837 2.09010 2.08698 2.08517 2.09089 2.08874 2.08599 2.09051 2.66603 2.07516 2.66241 2.07325 2.68916 2.07426 2.69265 2.07557 2.00151 1.96925 1.95538 1.97548 2.10914 2.10716 2.06679 1.84785 1.93013 1.89347 1.96155 1.91174 1.91695 1.98138 1.94559 1.90349 1.89673 1.86771 1.86374 1.87790 1.93133 1.92235 1.90872 1.93678 1.88711 2.01311 1.89240 1.85261 1.90500 1.93341 1.86076 1.97017 1.88080 1.94162 1.89488 1.91681 1.85499 1.97828 1.87715 1.94365 1.88849 1.91689 1.85387 2.10227 2.12922 2.05160 1.94573 1.92456 1.93043 1.88833 1.88044 1.89269 1.95372 1.92410 1.92606 1.87389 1.88363 1.90073 1.95616 1.91866 1.92513 1.88792 1.87633 1.89810 2.12778 2.08235 2.07305 2.11402 2.08392 2.08523 2.09889 2.09476 2.08954 2.11165 2.08676 2.08475 2.11115 2.10962 2.06241 2.76028 -1.39372 0.70965 -2.93019 1.26866 -0.81697 -2.57712 1.55707 -0.49651 1.45212 -0.69688 -2.75045 1.31091 -2.88003 -0.85315 -2.72873 -0.63648 1.39040 -2.73279 -0.64602 1.37847 1.29972 -2.89670 -0.87221 -0.01028 3.13244 -3.13657 0.00615 -1.39344 2.74810 0.75462 2.78082 0.63916 -1.35431 0.64491 -1.49674 2.79297 0.99064 -1.10726 3.08252 3.05156 0.95367 -1.13974 -1.09867 3.08662 0.99321 1.30836 -2.87613 -0.79579 -2.79925 -0.70055 1.37979 -0.79261 1.30609 -2.89676 -2.29966 0.85679 -0.16473 2.99172 1.87895 -1.24779 -1.03948 1.04514 -3.13772 -3.12361 -1.03899 1.06134 1.13816 -3.06041 -0.96008 -1.09480 1.00543 3.09840 3.10811 -1.07485 1.01812 1.09157 -3.09139 -0.99842 -3.12460 0.01603 0.00279 -3.13977 3.12774 -0.02079 0.00059 3.13525 -0.00164 3.14132 3.14091 0.00069 -0.00514 -3.13840 -3.13980 0.01013 3.13985 -0.00284 -0.00311 3.13738 -3.13650 0.00619 -0.00323 3.13946</array>
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                        <array dataType="xsd:double" dictRef="cc:newval" size="226">2.80400 2.76676 2.80559 2.81329 2.81150 2.64655 1.91835 1.91833 2.92097 2.91267 2.10371 2.90104 2.11587 2.08683 2.10428 2.10257 2.88178 2.09227 2.09678 2.91151 2.08843 2.11814 2.91125 2.09122 2.11921 2.67997 2.68752 2.08855 2.08837 2.09010 2.08698 2.08518 2.09089 2.08874 2.08599 2.09052 2.66601 2.07517 2.66243 2.07325 2.68918 2.07426 2.69263 2.07557 2.00146 1.96931 1.95532 1.97538 2.10914 2.10716 2.06679 1.84782 1.93011 1.89343 1.96158 1.91176 1.91698 1.98137 1.94554 1.90357 1.89672 1.86771 1.86373 1.87791 1.93139 1.92234 1.90872 1.93679 1.88705 2.01317 1.89238 1.85265 1.90495 1.93339 1.86076 1.97031 1.88071 1.94169 1.89475 1.91682 1.85497 1.97837 1.87715 1.94362 1.88845 1.91688 1.85386 2.10217 2.12933 2.05160 1.94570 1.92455 1.93045 1.88835 1.88045 1.89269 1.95382 1.92413 1.92595 1.87392 1.88358 1.90073 1.95621 1.91868 1.92511 1.88786 1.87632 1.89811 2.12779 2.08234 2.07305 2.11401 2.08395 2.08520 2.09888 2.09475 2.08955 2.11166 2.08673 2.08477 2.11114 2.10963 2.06241 2.76077 -1.39322 0.71015 -2.92979 1.26901 -0.81656 -2.57740 1.55685 -0.49673 1.45198 -0.69696 -2.75054 1.31005 -2.88102 -0.85417 -2.72970 -0.63759 1.38926 -2.73284 -0.64607 1.37838 1.29971 -2.89670 -0.87225 -0.01014 3.13257 -3.13658 0.00613 -1.39308 2.74849 0.75501 2.78120 0.63959 -1.35389 0.64521 -1.49640 2.79331 0.99078 -1.10711 3.08266 3.05168 0.95378 -1.13963 -1.09848 3.08682 0.99341 1.30813 -2.87628 -0.79602 -2.79955 -0.70078 1.37948 -0.79293 1.30584 -2.89708 -2.30022 0.85627 -0.16531 2.99117 1.87831 -1.24839 -1.03991 1.04483 -3.13808 -3.12393 -1.03919 1.06108 1.13793 -3.06052 -0.96024 -1.09414 1.00606 3.09905 3.10875 -1.07424 1.01875 1.09224 -3.09074 -0.99775 -3.12455 0.01608 0.00279 -3.13976 3.12769 -0.02072 0.00058 3.13535 -0.00166 3.14129 3.14089 0.00065 -0.00512 -3.13837 -3.13989 0.01005 3.13986 -0.00282 -0.00308 3.13743 -3.13651 0.00616 -0.00325 3.13942</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">0.000032 0.000005 0.003999 0.000927</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-3.921605e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="44">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="44">1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 16 16 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="44">4 6 5 8 9 18 43 44 7 11 19 6 20 21 22 23 10 24 25 12 26 27 13 28 29 14 15 30 31 32 33 34 35 36 37 38 16 39 17 40 18 41 18 42</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="44">1.4838 1.4641 1.4846 1.4888 1.4878 1.4005 1.0151 1.0151 1.5458 1.5413 1.1132 1.5352 1.1197 1.1043 1.1135 1.1126 1.525 1.1072 1.1096 1.5407 1.1051 1.1208 1.5406 1.1066 1.1214 1.4182 1.4222 1.1052 1.1051 1.106 1.1044 1.1034 1.1064 1.1053 1.1039 1.1063 1.4108 1.0981 1.4089 1.0971 1.423 1.0977 1.4249 1.0983</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="44">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="79">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 A75 A76 A77 A78 A79</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="79">4 5 5 8 18 18 43 1 1 1 7 7 11 2 2 2 6 6 20 1 1 1 5 5 22 4 4 4 10 10 24 2 2 2 12 12 26 2 2 2 13 13 28 7 7 14 4 4 4 30 30 31 8 8 8 33 33 34 9 9 9 36 36 37 10 10 16 10 10 17 14 14 18 15 15 18 3 3 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="79">1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="79">6 8 9 9 43 44 44 7 11 19 11 19 19 6 20 21 20 21 21 5 22 23 22 23 23 10 24 25 24 25 25 12 26 27 26 27 27 13 28 29 28 29 29 14 15 15 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 16 39 39 17 40 40 18 41 41 18 42 42 16 17 17</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="79">114.6782 112.8294 112.0351 113.1866 120.8446 120.7314 118.4185 105.8738 110.5885 108.4879 112.3884 109.5343 109.8333 113.5249 111.4739 109.0618 108.6745 107.0118 106.7843 107.5956 110.6573 110.1426 109.3617 110.9695 108.1236 115.3425 108.4265 106.1468 109.1487 110.7764 106.6138 112.8824 107.7621 111.2464 108.5686 109.8254 106.2829 113.3472 107.553 111.363 108.2024 109.8295 106.2188 120.4511 121.9956 117.5481 111.4822 110.2694 110.6057 108.1935 107.7414 108.4429 111.9398 110.2429 110.3552 107.3662 107.9238 108.904 112.0798 109.9309 110.3021 108.1697 107.5055 108.7529 121.9131 119.31 118.7769 121.1245 119.3997 119.4746 120.2573 120.0207 119.722 120.9884 119.5623 119.4476 120.9597 120.8726 118.1677</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="79">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="102">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="102">6 6 6 4 4 4 8 8 8 9 9 9 5 5 5 9 9 9 5 5 5 8 8 8 43 43 44 44 1 1 1 11 11 11 19 19 19 1 1 1 7 7 7 19 19 19 2 2 2 20 20 20 21 21 21 4 4 24 24 25 25 2 2 2 26 26 26 27 27 27 2 2 2 28 28 28 29 29 29 7 7 15 15 7 7 14 14 10 10 39 39 10 10 40 40 14 14 41 41 15 15 42</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="102">1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 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 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="102">4 4 4 6 6 6 5 5 5 5 5 5 8 8 8 8 8 8 9 9 9 9 9 9 18 18 18 18 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="102">7 11 19 5 22 23 6 20 21 6 20 21 12 26 27 12 26 27 13 28 29 13 28 29 16 17 16 17 10 24 25 10 24 25 10 24 25 30 31 32 30 31 32 30 31 32 1 22 23 1 22 23 1 22 23 14 15 14 15 14 15 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 16 39 16 39 17 40 17 40 18 41 18 41 18 42 18 42 3 17 3 17 3 16 3</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="102">158.1522 -79.8545 40.6602 -167.8875 72.6887 -46.8088 -147.6583 89.2133 -28.4476 83.2003 -39.9281 -157.5891 75.1095 -165.0135 -48.8819 -156.3447 -36.4677 79.6639 -156.5773 -37.014 78.9806 74.4683 -165.9684 -49.9738 -0.589 179.4755 -179.7122 0.3523 -79.838 157.4543 43.2366 159.329 36.6213 -77.5964 36.9508 -85.757 160.0253 56.7592 -63.4413 176.6152 174.8416 54.6412 -65.3024 -62.9493 176.8502 56.9066 74.9635 -164.7901 -45.5955 -160.385 -40.1386 79.056 -45.4132 74.8333 -165.9722 -131.7606 49.0904 -9.4383 171.4127 107.6558 -71.4932 -59.5578 59.8821 -179.7779 -178.9699 -59.53 60.8101 65.2116 -175.3485 -55.0085 -62.7273 57.6068 177.5254 178.0815 -61.5844 58.3342 62.5422 -177.1236 -57.205 -179.0261 0.9187 0.1599 -179.8953 179.2062 -1.1909 0.0336 179.6365 -0.0942 179.9845 179.9607 0.0395 -0.2945 -179.817 -179.8971 0.5804 179.9001 -0.1628 -0.1784 179.7588 -179.708 0.3547 -0.185</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="102">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-1.0552"
                                 y3="1.4367"
                                 z3="-0.1553">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-2.7588"
                                 y3="-0.8113"
                                 z3="0.0965">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="4.2407"
                                 y3="-2.5572"
                                 z3="0.1828">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a4" x3="0.0037" y3="2.2775" z3="0.2819">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-3.2503"
                                 y3="0.5611"
                                 z3="0.2138">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.1586"
                                 y3="1.4792"
                                 z3="0.7400">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.1896"
                                 y3="2.1687"
                                 z3="-0.6838">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.7994"
                                 y3="-1.6818"
                                 z3="-0.4493">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.3087"
                                 y3="-1.3060"
                                 z3="1.3971">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.9992"
                                 y3="0.9146"
                                 z3="-0.4539">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.5179"
                                 y3="3.7068"
                                 z3="0.3589">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-4.2793"
                                 y3="-1.1826"
                                 z3="-1.8016">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.7379"
                                 y3="-2.7092"
                                 z3="1.2832">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.0594"
                                 y3="0.9457"
                                 z3="0.4375">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.6667"
                                 y3="-0.2429"
                                 z3="-1.1388">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.8073"
                                 y3="-0.2124"
                                 z3="0.6496">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.4146"
                                 y3="-1.4010"
                                 z3="-0.9265">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.4849"
                                 y3="-1.3858"
                                 z3="-0.0323">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.3235"
                                 y3="1.9651"
                                 z3="1.2851">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-4.1328"
                                 y3="0.6221"
                                 z3="0.8629">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.5242"
                                 y3="0.9573"
                                 z3="-0.7696">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.6089"
                                 y3="2.4776"
                                 z3="0.7410">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.8563"
                                 y3="1.2670"
                                 z3="1.7702">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.8583"
                                 y3="3.0320"
                                 z3="-0.5719">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.8378"
                                 y3="2.1871"
                                 z3="-1.7237">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.4054"
                                 y3="-2.6875"
                                 z3="-0.6284">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.6543"
                                 y3="-1.7771"
                                 z3="0.2321">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.4819"
                                 y3="-0.7050"
                                 z3="1.7856">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.1116"
                                 y3="-1.2898"
                                 z3="2.1448">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.1501"
                                 y3="3.8675"
                                 z3="1.2381">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.1016"
                                 y3="3.9710"
                                 z3="-0.5298">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="0.3082"
                                 y3="4.4203"
                                 z3="0.4519">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-4.9382"
                                 y3="-0.3128"
                                 z3="-1.7183">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.4436"
                                 y3="-0.9379"
                                 z3="-2.4664">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-4.8653"
                                 y3="-1.9676"
                                 z3="-2.2934">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-2.5151"
                                 y3="-3.4685"
                                 z3="1.1532">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-1.0192"
                                 y3="-2.7897"
                                 z3="0.4602">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-1.2051"
                                 y3="-2.9649"
                                 z3="2.2062">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="3.3166"
                                 y3="1.8538"
                                 z3="0.9750">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="0.8337"
                                 y3="-0.2653"
                                 z3="-1.8357">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="4.6386"
                                 y3="-0.1880"
                                 z3="1.3496">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="2.1525"
                                 y3="-2.3093"
                                 z3="-1.4631">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="5.0174"
                                 y3="-2.5467"
                                 z3="0.8305">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="4.0076"
                                 y3="-3.4079"
                                 z3="-0.3119">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a3 a43" order="S"/>
                           <bond atomRefs2="a3 a44" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a29" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a12 a35" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a13 a38" order="S"/>
                           <bond atomRefs2="a13 a37" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a39" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a40" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a41" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a42" order="S"/>
                        </bondArray>
                        <formula concise="C 15 H 26 N 2 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">224.17329999999987</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H26N2O/c1-4-17(5-2)10-11-18-13(3)12-14-6-8-15(16)9-7-14/h6-9,13H,4-5,10-12,16H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,11,8,9,14,15,16,17,5,6,7,4,10,18,3,2,1/E:(1,2)(4,5)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,14.3,15.3/rA:44ONNCCCCCCC3CCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s1s5;s4;s2;s2;s7;s4;s8;s9;s10;s10;s14;s15;s3s16s17;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s15;s16;s17;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="990">0.000000 2.831812 0.000000 6.641694 7.214473 0.000000 1.421041 4.148068 6.429332 0.000000 2.391939 1.462468 8.114175 3.679563 0.000000 1.421570 2.453716 7.586438 2.350038 1.520396 0.000000 2.419558 5.007907 5.691602 1.533223 4.806535 3.703115 0.000000 4.164386 1.462367 8.112280 5.538437 2.402460 3.754808 6.306462 0.000000 3.391697 1.462490 6.777512 4.408212 2.402680 2.865598 5.351802 2.402625 0.000000 3.113055 5.091192 4.181280 2.526048 5.303587 4.362507 1.510322 6.353352 5.187993 0.000000 2.388817 5.050120 7.868480 1.523448 4.169232 2.792729 2.523595 6.360695 5.423374 3.846143 0.000000 4.468317 2.460197 8.855381 5.887050 2.856776 4.247620 6.510726 1.519283 3.759012 6.755302 6.536216 0.000000 4.441154 2.460187 6.080924 5.376146 3.758435 4.244379 6.019406 2.882167 1.519130 5.487746 6.596043 4.278459 0.000000 4.185980 6.087264 3.705489 3.336945 6.325367 5.253918 2.499839 7.398196 5.899787 1.385491 4.519616 7.962396 6.089958 0.000000 3.346202 4.629697 3.705143 3.337121 5.162638 4.596568 2.500093 5.694216 4.833712 1.385442 4.755598 6.056175 4.851806 2.416010 0.000000 5.197240 6.616515 2.429779 4.560941 7.113223 6.201745 3.781527 7.824871 6.257809 2.399389 5.843970 8.505455 6.114303 1.394825 2.789529 0.000000 4.548275 5.306444 2.429400 4.561144 6.102558 5.655699 3.781836 6.238619 5.264761 2.399565 6.028385 6.754391 4.882358 2.789850 1.394855 2.415880 0.000000 5.347349 6.271398 1.410560 5.063323 7.015262 6.376030 4.281042 7.302228 5.967860 2.770720 6.489223 7.965834 5.546131 2.416124 2.415867 1.394918 1.394764 0.000000 2.062710 4.315291 6.083644 1.098306 3.986345 2.587287 2.160590 5.771163 4.200133 2.633561 2.144602 6.373500 5.108665 3.040189 3.543267 4.157190 4.538117 4.791505 0.000000 3.342443 2.128352 8.982538 4.493166 1.097205 2.155734 5.754320 2.672261 2.707449 6.278610 4.778796 3.221485 4.124289 7.212033 6.195904 7.986681 7.082608 7.928581 4.673383 0.000000 2.589044 2.112797 8.576272 3.910839 1.095021 2.101460 4.867727 2.672672 3.360737 5.532580 4.227423 2.492864 4.565970 6.693356 5.340621 7.558652 6.391834 7.427059 4.476857 1.774207 0.000000 2.073839 3.354805 8.519262 2.660168 2.088613 1.095250 4.068670 4.487172 3.851781 5.010523 2.455446 4.759424 5.287298 5.879494 5.405139 6.957879 6.561985 7.256601 3.026164 2.404165 2.330450 0.000000 2.092393 2.816933 7.370058 2.587614 2.205428 1.094407 4.014061 4.171000 2.638977 4.464940 3.120209 4.962784 4.007662 5.103276 4.811820 5.959927 5.712355 6.230150 2.339699 2.534076 3.054241 1.758184 0.000000 3.347689 6.044446 6.122463 2.176646 5.728915 4.501972 1.097710 7.365087 6.329225 2.125361 2.639710 7.546201 7.023918 2.610398 3.329122 3.977033 4.481819 4.738560 2.634831 6.615100 5.771895 4.689024 4.732749 0.000000 2.570297 5.023849 6.141893 2.174012 4.807322 3.943267 1.097950 6.172204 5.642836 2.140210 2.912839 6.127451 6.296779 3.338767 2.633265 4.495340 3.999536 4.757477 3.060501 5.817782 4.631388 4.247220 4.506894 1.755540 0.000000 4.770355 2.112747 7.690115 6.091127 3.359577 4.559432 6.685789 1.094872 2.685879 6.497328 7.085160 2.098767 2.536778 7.491991 5.653563 7.731911 5.967943 7.037471 6.262018 3.702234 3.649468 5.402585 4.877608 7.773185 6.554857 0.000000 4.840672 2.131684 8.929278 6.175696 2.727404 4.134002 7.110512 1.097380 2.661015 7.210056 6.870156 2.151741 3.237130 8.182726 6.647419 8.615177 7.173085 8.152889 6.315961 2.534962 3.123695 4.748169 4.411474 8.135590 7.050049 1.768909 0.000000 2.921651 2.120102 6.224770 3.655602 2.683431 2.514345 4.636054 3.364480 1.093495 4.444831 4.735900 4.574008 2.082009 5.016532 4.321959 5.432199 4.798189 5.332668 3.261810 3.104809 3.669234 3.534156 2.007286 5.538945 5.104942 3.668454 3.691461 0.000000 4.117407 2.132830 7.714406 5.089314 2.678401 3.247927 6.201816 2.712211 1.097254 6.142711 5.906160 4.116927 2.155018 6.781856 5.891535 7.160139 6.323301 6.947143 4.809716 2.518229 3.703164 4.051748 2.872861 7.124487 6.530841 3.119378 2.505156 1.768315 0.000000 2.803455 5.077631 8.452878 2.184874 4.048742 2.639915 3.471861 6.376585 5.304030 4.636871 1.094757 6.673468 6.603069 5.186306 5.520816 6.447304 6.719351 7.119993 2.406830 4.423787 4.258694 2.075338 2.746716 3.608965 3.943064 7.179013 6.719595 4.617099 5.591720 0.000000 2.562241 5.099898 8.465540 2.179102 4.098447 2.989767 2.919178 6.264084 5.746021 4.354573 1.095580 6.186667 6.951037 5.234695 5.078515 6.556609 6.432684 7.069568 3.057516 4.726830 3.874130 2.473283 3.629213 3.105560 2.892917 7.046477 6.800208 5.231700 6.234549 1.771591 0.000000 3.336079 6.074738 8.013893 2.170993 5.254811 3.849438 2.671401 7.410814 6.366481 3.996234 1.095524 7.583924 7.463736 4.431947 5.110898 5.809018 6.342274 6.636013 2.592771 5.858133 5.307704 3.516694 4.045525 2.319128 3.162419 8.091891 7.942448 5.590341 6.867764 1.746521 1.775709 0.000000 4.536674 2.879546 9.638657 5.927295 2.710299 4.120762 6.691634 2.186638 4.196002 7.157705 6.325425 1.094367 4.999365 8.378120 6.630642 9.060949 7.474944 8.656936 6.472614 2.860996 2.124284 4.388636 4.915639 7.661223 6.293783 3.029283 2.455368 4.937322 4.383439 6.369059 5.872221 7.391665 0.000000 4.084650 2.655830 8.287874 5.456723 3.076985 4.215993 5.856208 2.179145 4.043529 6.091468 6.173757 1.095551 4.484018 7.366790 5.325478 7.925362 6.074888 7.357280 6.057409 3.740700 2.545076 4.759178 5.032880 6.889077 5.352347 2.537874 3.074403 4.688498 4.636510 6.486550 5.773446 7.162596 1.784442 0.000000 5.538736 3.389099 9.455074 6.954150 3.910064 5.329932 7.507437 2.149076 4.538029 7.668911 7.624526 1.096124 4.808604 8.873894 6.853810 9.325018 7.428755 8.670462 7.429363 4.147931 3.560275 5.835986 6.002463 8.553734 7.078943 2.328474 2.541449 5.447917 4.820010 7.766762 7.248634 8.666432 1.753402 1.763928 0.000000 5.282468 2.869968 6.885708 6.334038 4.202460 4.977706 6.991237 2.722082 2.185977 6.494093 7.490304 4.131414 1.094293 7.146498 5.757188 7.129414 5.735996 6.460886 6.131807 4.408428 4.929822 5.961108 4.820754 8.022412 7.176650 2.139321 2.878443 3.017344 2.466945 7.462394 7.757360 8.408092 4.906666 4.513043 4.433418 0.000000 4.271135 2.659427 5.272339 5.172488 4.033160 4.427192 5.547366 3.127962 2.177604 4.864993 6.516600 4.280977 1.095600 5.530706 4.032003 5.474801 3.955048 4.743460 5.009134 4.636491 4.671985 5.509124 4.344382 6.575517 5.743379 2.624775 3.780389 2.513315 3.076640 6.703773 6.833297 7.331177 5.122446 4.227513 4.801109 1.782901 0.000000 4.997323 3.391579 5.823839 5.713745 4.537089 4.775870 6.359287 3.927903 2.150471 5.691589 6.956748 5.356282 1.095987 6.050376 5.181269 5.926501 5.036052 5.431440 5.243085 4.821043 5.442175 5.808466 4.303851 7.284577 6.794164 3.599059 4.147881 2.315312 2.538597 6.900865 7.456750 7.740079 6.030868 5.563524 5.885412 1.754572 1.764588 0.000000 4.534775 6.692160 4.575856 3.411043 6.736073 5.493029 2.715678 8.072580 6.465795 2.158563 4.303089 8.638688 6.816445 1.086142 3.403891 2.148454 3.875955 3.396761 3.011179 7.551372 7.116452 5.962838 5.266457 2.430575 3.679473 8.269195 8.790369 5.498194 7.250683 4.906691 5.125178 3.988863 8.949287 8.083138 9.603594 7.897301 6.373874 6.721718 0.000000 3.047703 4.115528 4.575456 3.411592 4.643538 4.316407 2.716228 5.039265 4.626957 2.158686 4.735047 5.194745 4.723697 3.404071 1.086306 3.875798 2.148419 3.396562 3.869675 5.721542 4.650012 5.100429 4.752532 3.676844 2.454960 5.029373 6.056359 4.320782 5.697313 5.519397 4.837044 5.240621 5.773289 4.375554 5.965393 5.514388 3.882910 5.270816 4.307599 0.000000 6.109315 7.528631 2.670741 5.357329 8.005369 7.025176 4.645896 8.755988 7.036843 3.381534 6.537618 9.510427 6.857158 2.147341 3.876511 1.087040 3.405610 2.162266 4.822871 8.822165 8.510818 7.746101 6.669157 4.668044 5.434368 8.652509 9.493789 6.157752 7.868412 7.068844 7.333439 6.387070 10.056972 8.969178 10.332596 7.872463 6.290515 6.526390 2.461088 4.962799 0.000000 5.102176 5.366304 2.670397 5.357341 6.343614 6.147517 4.646178 6.070145 5.393483 3.381644 6.829654 6.538508 4.778838 3.876825 2.147366 3.405709 1.087035 2.162251 5.400772 7.314942 6.586087 7.102352 6.270138 5.423124 4.691904 5.632940 7.034875 5.131929 6.462745 7.507097 7.134591 7.235757 7.370832 5.848392 7.075003 5.474967 3.740260 5.016677 4.962949 2.460894 4.311831 0.000000 7.329103 8.001228 1.011379 6.979331 8.854016 8.228672 6.259405 8.951084 7.451987 4.768628 8.364701 9.757938 6.772401 4.023067 4.518056 2.635531 3.342790 2.107289 6.526538 9.683414 9.370020 9.133020 7.916760 6.562662 6.811891 8.549373 9.720707 6.822388 8.329935 8.907646 9.042842 8.417778 10.516685 9.222056 10.380841 7.595552 6.052827 6.386466 4.719958 5.460472 2.444672 3.677582 0.000000 7.009038 7.259014 1.011313 6.979082 8.288934 7.938026 6.259225 7.996721 6.872722 4.768421 8.458669 8.708839 6.003607 4.518243 4.022537 3.343026 2.634963 2.107197 6.707617 9.158994 8.717366 8.917723 7.783004 6.794071 6.583680 7.454644 8.830853 6.468368 7.823345 9.051840 8.977726 8.691931 9.570002 8.140218 9.204844 6.685492 5.123185 5.805973 5.460685 4.719274 3.677839 2.444091 1.751125 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4988268 0.2427578 0.1856943</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="64">-9.92316 -9.90076 -9.89785 -9.89597 -9.88109 -9.87905 -9.87698 -9.87630 -9.87608 -9.87579 -9.87124 -9.86776 -9.86468 -0.94429 -0.83793 -0.82324 -0.75877 -0.71193 -0.68145 -0.67599 -0.66265 -0.65569 -0.62849 -0.59998 -0.55640 -0.55050 -0.54562 -0.52401 -0.50742 -0.48855 -0.46151 -0.46040 -0.44518 -0.42725 -0.42425 -0.40867 -0.40587 -0.38664 -0.38397 -0.38086 -0.37751 -0.36944 -0.36130 -0.34872 -0.34485 -0.33368 -0.32474 -0.32298 -0.31906 -0.31238 -0.31015 -0.30131 -0.29883 -0.29588 -0.28382 -0.27864 -0.27691 -0.27208 -0.25019 -0.24103 -0.20911 -0.18923 -0.15455 -0.14787</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="163">-0.01666 0.00756 0.07136 0.08087 0.08771 0.09528 0.10597 0.10657 0.11406 0.11969 0.12040 0.12331 0.12718 0.13367 0.14100 0.14419 0.14596 0.15226 0.15715 0.16087 0.16835 0.17032 0.17153 0.17757 0.18004 0.18562 0.18758 0.19462 0.19852 0.20030 0.20364 0.21020 0.21097 0.21718 0.22303 0.22651 0.23480 0.24235 0.24464 0.24905 0.25581 0.26644 0.27404 0.28085 0.28852 0.29973 0.30819 0.31386 0.31977 0.32218 0.32813 0.33524 0.33770 0.35361 0.35566 0.35738 0.36417 0.37057 0.37860 0.38395 0.38708 0.39199 0.39818 0.40325 0.41053 0.41520 0.42455 0.43097 0.43365 0.44736 0.45371 0.46092 0.46509 0.46971 0.47400 0.48210 0.48704 0.50118 0.50525 0.51718 0.52353 0.53257 0.54112 0.55907 0.57044 0.59329 0.61077 0.62181 0.66452 0.67873 0.68846 0.69178 0.70349 0.75580 0.78672 0.79330 0.80251 0.82016 0.84979 0.87770 0.87959 0.90022 0.91579 0.92270 0.93000 0.94407 0.95633 0.97389 0.98007 0.98397 0.99854 1.00425 1.01452 1.02596 1.04219 1.06561 1.07829 1.08557 1.10010 1.10278 1.11138 1.11666 1.12591 1.14298 1.14583 1.15021 1.15390 1.16604 1.18167 1.21289 1.21388 1.23928 1.24781 1.28219 1.30703 1.33372 1.34929 1.36634 1.39879 1.42119 1.42568 1.46048 1.51752 1.59492 1.84618 22.33760 22.51008 22.53476 22.56649 22.58637 22.59265 22.60932 22.65269 22.66866 22.67122 22.67527 22.67866 22.72361 22.74183 22.83588 31.51252 31.56589 41.58794</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="232">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232</array>
                     <array dataType="xsd:string"
                            delimiter="|"
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                        <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>
                        <scalar dataType="xsd:string" dictRef="x:label">40  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">41  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">42  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">43  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">44  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="232">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="232">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S|43  H  1S|2S|44  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="232">1.13229 0.85942 0.93903 0.91034 1.01282 1.26028 1.18014 0.16590 0.39633 0.36939 1.15942 0.83080 0.83897 0.74925 1.09306 0.90025 1.02663 0.22890 0.03211 0.16277 1.15902 0.83143 0.80841 0.75628 1.06606 0.97035 1.11993 0.35020 0.23030 0.41669 1.17440 0.81402 0.74923 0.49189 0.81514 0.83515 0.91963 -0.03596 0.03494 0.12100 1.17426 0.81409 0.73188 0.63319 0.89921 0.81830 0.94885 0.14944 0.04077 0.18377 1.17430 0.81411 0.74203 0.60649 0.80971 0.95324 0.86840 0.03535 0.17054 0.14784 1.17421 0.81406 0.72238 0.70348 0.89227 0.89950 0.90870 0.15073 0.15543 0.20227 1.17427 0.81421 0.73505 0.58812 0.86792 0.90125 0.89113 0.11198 0.14406 0.08433 1.17426 0.81421 0.73479 0.59144 0.93289 0.89898 0.83106 0.16026 0.08228 0.09662 1.17430 0.81395 0.75278 0.34982 0.87216 0.90270 0.85322 -0.06303 -0.17667 0.00015 1.17420 0.81426 0.72720 0.68188 0.92371 0.88512 0.92630 0.24188 0.15632 0.24393 1.17420 0.81431 0.72560 0.68434 0.92670 0.91803 0.88426 0.24182 0.22548 0.15659 1.17420 0.81430 0.72576 0.68263 0.91779 0.88214 0.92862 0.22224 0.14952 0.25073 1.17435 0.81401 0.75111 0.52874 0.87008 0.92360 0.84448 0.12366 0.19814 0.20530 1.17436 0.81399 0.75491 0.52832 0.87539 0.91322 0.84443 0.19518 0.05442 0.23624 1.17427 0.81411 0.74418 0.51568 0.88839 0.90805 0.86261 0.22537 0.08452 0.21226 1.17427 0.81409 0.74460 0.52220 0.87297 0.92859 0.85658 0.13201 0.21124 0.17884 1.17441 0.81407 0.76959 0.29014 0.85818 0.85534 0.86409 -0.03344 -0.09646 0.00179 0.52410 0.27359 0.51948 0.31146 0.51963 0.24178 0.52507 0.26935 0.52440 0.27432 0.51706 0.28969 0.51412 0.26149 0.52291 0.24935 0.52137 0.30920 0.52370 0.24637 0.52129 0.30525 0.51799 0.25440 0.51152 0.25521 0.51465 0.26341 0.51855 0.25972 0.51112 0.24809 0.51505 0.26919 0.51846 0.26522 0.51089 0.24456 0.51501 0.27186 0.52221 0.24373 0.51881 0.22918 0.52071 0.26261 0.52034 0.26086 0.49886 0.20572 0.49860 0.20441</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.0107 -0.5548 1.7681</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.8531</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-99.1666 -98.5364 -110.2149</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-7.3884 3.7946 3.1352</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">3.4727 4.1029 -7.5756 -7.3884 3.7946 3.1352</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">70.6291 -20.3934 -6.3343 47.3714 -37.7037 34.1047 12.8498 0.2647 -6.9005 -2.1520</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4953.5818 -2316.0440 -687.1038 -228.8378 166.9997 -128.6230 28.3200 -17.4204 -5.3238 -1097.5297 -989.5489 -513.3835 -16.6533 -2.2006 -13.0548</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-1.334877"
                                 y3="1.812444"
                                 z3="-0.044301">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-2.718584"
                                 y3="-0.900078"
                                 z3="0.342126">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="3.801782"
                                 y3="-2.718122"
                                 z3="-0.199751">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.146915"
                                 y3="2.57613"
                                 z3="0.410789">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-3.287092"
                                 y3="0.46751"
                                 z3="0.445015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.301442"
                                 y3="1.499924"
                                 z3="1.010126">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.952069"
                                 y3="2.317152"
                                 z3="-0.644922">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.268275"
                                 y3="-1.66911"
                                 z3="-0.808034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.800118"
                                 y3="-1.636946"
                                 z3="1.63201">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.686197"
                                 y3="0.987336"
                                 z3="-0.510197">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.485815"
                                 y3="4.073255"
                                 z3="0.550309">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.691781"
                                 y3="-1.214919"
                                 z3="-2.162703">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.763367"
                                 y3="-2.769873"
                                 z3="1.754532">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.10299"
                                 y3="0.941059"
                                 z3="-0.551878">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.992061"
                                 y3="-0.244539"
                                 z3="-0.357643">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.812799"
                                 y3="-0.273962"
                                 z3="-0.450595">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.688564"
                                 y3="-1.464598"
                                 z3="-0.25132">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.112109"
                                 y3="-1.503303"
                                 z3="-0.299594">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.178672"
                                 y3="2.1693"
                                 z3="1.394539">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-4.216078"
                                 y3="0.479275"
                                 z3="1.069919">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.576186"
                                 y3="0.814659"
                                 z3="-0.562658">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.859072"
                                 y3="2.414141"
                                 z3="1.315391">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.775764"
                                 y3="1.100034"
                                 z3="1.9055">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.686591"
                                 y3="3.144116"
                                 z3="-0.595567">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.454309"
                                 y3="2.393538"
                                 z3="-1.633623">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.011904"
                                 y3="-2.733229"
                                 z3="-0.655457">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.387556"
                                 y3="-1.616152"
                                 z3="-0.834258">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.614346"
                                 y3="-0.909007"
                                 z3="2.444544">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.830589"
                                 y3="-2.043874"
                                 z3="1.805583">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.33445"
                                 y3="4.233575"
                                 z3="1.239955">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-0.755755"
                                 y3="4.497993"
                                 z3="-0.433566">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="0.381433"
                                 y3="4.633332"
                                 z3="0.947172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.901117"
                                 y3="-0.149374"
                                 z3="-2.363832">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-1.595867"
                                 y3="-1.343004"
                                 z3="-2.173485">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-3.130302"
                                 y3="-1.809468"
                                 z3="-2.986378">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-1.912569"
                                 y3="-3.554074"
                                 z3="0.990018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-0.744546"
                                 y3="-2.362141"
                                 z3="1.63513">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-1.838846"
                                 y3="-3.25361"
                                 z3="2.746548">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="3.668213"
                                 y3="1.875476"
                                 z3="-0.667106">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-0.104249"
                                 y3="-0.243367"
                                 z3="-0.315642">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="4.909853"
                                 y3="-0.273748"
                                 z3="-0.486823">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="1.126478"
                                 y3="-2.401299"
                                 z3="-0.137282">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="4.81566"
                                 y3="-2.746039"
                                 z3="-0.242123">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="3.29828"
                                 y3="-3.593517"
                                 z3="-0.096471">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a3 a43" order="S"/>
                           <bond atomRefs2="a3 a44" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a29" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a12 a35" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a13 a38" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a13 a37" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a39" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a40" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a41" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a42" order="S"/>
                        </bondArray>
                        <formula concise="C 15 H 26 N 2 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">224.17329999999987</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H26N2O/c1-4-17(5-2)10-11-18-13(3)12-14-6-8-15(16)9-7-14/h6-9,13H,4-5,10-12,16H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,11,8,9,14,15,16,17,5,6,7,4,10,18,3,2,1/E:(1,2)(4,5)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,14.3,15.3/rA:44ONNCCCCCCC3CCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s1s5;s4;s2;s2;s7;s4;s8;s9;s10;s10;s14;s15;s3s16s17;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s15;s16;s17;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="990">0.000000 3.069485 0.000000 6.850946 6.790736 0.000000 1.483772 4.324607 6.632803 0.000000 2.420624 1.484616 7.798469 3.782614 0.000000 1.464149 2.525914 7.516985 2.481817 1.535166 0.000000 2.417768 4.979812 5.802847 1.545756 4.751802 3.740639 0.000000 4.054939 1.488771 7.173293 5.408372 2.477021 3.779318 5.807598 0.000000 4.105513 1.487758 6.936092 5.126488 2.464718 3.236568 5.907471 2.484757 0.000000 3.166189 4.867328 4.278142 2.594760 5.090801 4.298302 1.524961 5.629583 5.621648 0.000000 2.487114 5.455514 8.066529 1.541331 4.567235 3.182761 2.565148 6.523951 6.255595 3.919847 0.000000 3.936208 2.524680 6.948321 5.241303 3.159929 4.193993 5.296869 1.540702 3.819645 5.171789 6.339676 0.000000 4.941359 2.530507 5.898541 5.744416 3.810147 4.367474 6.245702 3.169096 1.540580 5.580780 7.064750 4.315619 0.000000 4.551002 6.170880 3.741913 3.763252 6.484690 5.653325 2.555142 6.889965 6.801629 1.418161 4.889273 6.389239 6.540029 0.000000 3.121539 3.832531 3.746742 3.137504 4.411624 3.970026 2.578060 4.514722 4.503125 1.422187 4.653154 4.215515 4.293131 2.428867 0.000000 5.569267 6.609039 2.457023 4.954225 7.194467 6.531794 3.864636 7.226051 7.065808 2.473229 6.195013 6.791633 6.495059 1.410803 2.822423 0.000000 4.463525 4.482612 2.457575 4.487188 5.382850 5.128332 3.872852 4.992195 4.870821 2.465563 6.003195 4.785723 4.200359 2.806799 1.408887 2.443297 0.000000 5.552930 5.896835 1.400501 5.269502 6.737085 6.327818 4.402375 6.402757 6.221204 2.877649 6.690694 6.102415 5.440027 2.457364 2.466264 1.423042 1.424888 0.000000 2.118594 4.350028 6.289323 1.113230 3.976079 2.597461 2.186185 5.609470 4.839120 2.701423 2.186164 5.687390 5.319448 3.721391 3.091660 4.751939 4.265423 4.996313 0.000000 3.364542 2.162126 8.724764 4.624862 1.119669 2.170514 5.747018 3.006759 2.607544 6.131211 5.205915 3.955201 4.128129 7.510808 5.448537 8.206230 6.355243 7.714176 4.719681 0.000000 2.507535 2.120009 8.188202 3.976214 1.104307 2.137337 4.771723 2.514782 3.380713 5.265477 4.626827 2.731575 4.637300 6.680381 4.693912 7.469589 5.745393 7.083462 4.445743 1.785288 0.000000 2.129313 3.457026 8.544165 2.863625 2.174886 1.113522 4.286844 4.620532 4.063869 5.101766 2.995056 5.029433 5.316711 6.418945 4.969794 7.406651 6.179012 7.321854 3.048623 2.376011 2.568981 0.000000 2.122176 2.708043 7.079507 2.658227 2.194816 1.112630 3.927735 4.154397 2.935159 4.222969 3.512912 4.769525 3.872870 5.464999 3.819758 6.218608 4.819831 5.960797 2.285657 2.653050 3.068349 1.802404 0.000000 3.347614 6.053127 6.244721 2.167280 5.743218 4.602828 1.107171 6.911077 6.924681 2.158469 2.625963 6.373950 7.238815 2.619457 3.467271 4.028032 4.621553 4.870134 2.680412 6.687057 5.755369 4.984745 4.735135 0.000000 2.462682 4.981841 6.276196 2.138792 4.693443 3.922005 1.109563 5.571745 6.123762 2.181064 2.911158 4.816510 6.561897 3.208641 2.979388 4.449109 4.280112 4.901929 3.048938 5.725912 4.459228 4.435720 4.378558 1.777483 0.000000 4.883551 2.107523 6.828925 6.126528 3.395806 4.604184 6.420245 1.105149 2.545426 5.994653 7.359567 2.163224 2.714449 7.134638 4.723770 7.257171 4.885402 6.256427 6.198148 3.840201 3.593681 5.513893 4.772887 7.524801 6.265396 0.000000 4.658127 2.163818 8.287472 6.091668 2.681270 4.178941 6.634631 1.120840 2.933065 6.616165 7.036331 2.191211 3.862548 7.920060 5.572141 8.318323 6.105901 7.519546 6.336215 2.836566 2.577001 4.816691 4.658905 7.720906 6.337212 1.781081 0.000000 3.903547 2.105019 7.171603 4.729752 2.519028 2.821065 5.715961 3.403621 1.106624 5.551692 5.739486 4.618040 2.159422 6.714851 4.615186 7.077663 5.107974 6.377755 4.287124 2.526354 3.597141 3.518264 2.242774 6.645912 6.079054 3.618818 3.794057 0.000000 4.951952 2.164840 7.920168 6.071190 2.907505 3.940754 6.920790 2.699563 1.121423 6.707160 7.083960 4.210860 2.191594 7.908348 5.583467 8.163596 5.918400 7.274959 5.830434 2.656329 3.720820 4.588902 3.757186 7.944812 7.062515 2.683687 2.731652 1.781976 0.000000 2.740655 5.392245 8.762404 2.201109 4.316015 2.908735 3.528967 6.540308 6.063407 4.767117 1.105213 6.565555 7.035413 5.808804 5.293248 7.047696 6.620550 7.419829 2.564111 4.735764 4.468084 2.374974 3.233695 3.699020 3.852642 7.412341 6.916872 5.434640 6.779159 0.000000 2.774723 5.795996 8.538041 2.185676 4.839872 3.669034 2.778021 6.669793 6.788483 4.277115 1.105116 6.274988 7.656692 5.249352 5.054922 6.606326 6.446736 7.141000 3.104503 5.512204 4.640952 3.438784 4.249444 2.797192 2.707974 7.578259 7.122731 6.401056 7.567325 1.790385 0.000000 3.447630 6.371405 8.188901 2.190647 5.573536 4.125533 2.867939 7.491454 7.064534 4.137586 1.106031 7.301917 7.749802 4.825650 5.086161 6.148948 6.350568 6.831493 2.512509 6.197448 5.703033 3.944777 4.249244 2.510228 3.417966 8.267368 8.060570 6.475672 7.941226 1.785996 1.793865 0.000000 3.417903 2.814087 7.497371 4.765766 2.901576 3.803076 4.887274 2.205655 4.264954 5.076566 5.670670 1.104382 5.012227 6.365652 4.380717 6.982311 5.220890 6.500237 5.383930 3.730278 2.151582 4.484424 4.588533 5.917846 4.272996 3.099537 2.588540 4.876449 4.673016 5.886592 5.470514 6.679233 0.000000 3.815545 2.790156 5.909416 4.912998 3.604822 4.326136 4.714363 2.183517 4.002301 4.355337 6.163369 1.103426 4.182503 5.470449 3.346831 5.776233 3.807492 5.069733 5.311879 4.550370 3.342444 5.280538 4.758036 5.779152 4.296094 2.498459 3.108322 4.748877 4.617161 6.543557 6.152263 7.026008 1.778949 0.000000 4.999761 3.474974 7.526270 6.298795 4.121125 5.254629 6.259166 2.187218 4.633389 6.095265 7.355807 1.106450 5.026641 7.235062 5.133529 7.549479 5.551662 6.802958 6.780290 4.782343 3.599900 6.034705 5.850680 7.311391 5.687236 2.510089 2.499936 5.529191 4.848530 7.589819 7.206899 8.325549 1.787737 1.798020 0.000000 5.495730 2.848353 5.896454 6.405657 4.284796 5.068976 6.734276 2.936667 2.208003 5.985496 7.772073 4.002307 1.105312 6.909378 4.605006 6.753839 4.344536 5.578185 6.106875 4.645475 4.925876 6.051555 4.745266 7.767482 6.918070 2.142407 3.634430 3.099115 2.573840 7.813076 8.258365 8.502816 4.880319 3.872580 4.509794 0.000000 4.538297 2.776025 4.915548 5.122763 3.985956 4.210714 5.474754 3.580300 2.179746 4.661539 6.531317 4.419432 1.103856 5.522470 3.386914 5.429561 3.206915 4.399380 4.630785 4.521576 4.789627 5.233195 3.622592 6.419137 5.893937 3.244288 4.463844 2.502579 3.107090 6.633824 7.165269 7.118831 5.053597 4.033477 5.230260 1.789176 0.000000 5.805835 3.477686 6.386244 6.504174 4.608819 5.081855 7.093988 4.145957 2.186285 6.404525 7.767697 5.383726 1.106252 7.273006 5.167644 7.144307 4.962902 6.070791 5.941907 4.732521 5.524492 5.934010 4.434587 8.033016 7.505648 3.636000 4.690348 2.487925 2.513149 7.653899 8.448288 8.388757 6.072948 5.283576 6.051434 1.783568 1.796513 0.000000 5.042100 7.036578 4.619243 4.025913 7.182998 6.212160 2.751910 7.790945 7.711183 2.177568 4.854718 7.227508 7.546235 1.098130 3.428123 2.165148 3.904866 3.443903 4.063694 8.193210 7.322401 6.842946 6.070955 2.354016 3.395839 8.115680 8.781505 7.543624 8.815187 5.850141 5.148168 4.584167 7.080607 6.351247 8.073267 7.960603 6.536829 8.263671 0.000000 2.411313 2.774649 4.625464 2.911887 3.348796 3.102319 2.789353 3.505175 3.605984 2.181325 4.419128 3.324285 3.663540 3.427106 1.097114 3.919491 2.170189 3.454367 2.970811 4.398765 3.637964 4.160730 3.087420 3.841941 3.000389 3.843091 4.527717 3.789761 4.650487 4.896558 4.787365 5.060906 3.467909 2.624063 4.329262 3.991935 2.950372 4.631133 4.341024 0.000000 6.598839 7.698863 2.699110 5.873535 8.282976 7.575589 4.733055 8.302529 8.111190 3.461623 7.006091 7.840868 7.469014 2.178243 3.920030 1.097652 3.442424 2.186034 5.647307 9.288332 8.555889 8.415992 7.232424 4.699260 5.318029 8.296488 9.400243 8.100002 9.207811 7.892341 7.407528 6.829521 8.034294 6.805331 8.558639 7.712784 6.390328 8.054762 2.488641 5.017115 0.000000 4.880834 4.155478 2.694723 5.166886 5.296106 5.318527 4.748884 4.505537 4.374104 3.454736 6.707616 4.482068 3.473616 3.905106 2.172151 3.440937 1.098342 2.185285 4.912757 6.188534 5.713001 6.417424 4.985509 5.592440 5.067673 4.183884 5.613092 4.783986 5.336196 7.209334 7.157571 7.156616 5.123497 3.560516 5.156335 3.440276 2.577539 4.223275 5.003193 2.490617 4.354604 0.000000 7.658199 7.779059 1.015147 7.306088 8.743778 8.381496 6.381653 8.174964 7.921019 4.878882 8.673890 7.899027 6.875376 4.077239 4.570641 2.675884 3.379483 2.109451 6.952760 9.679691 9.121645 9.378424 7.927890 6.679066 6.882798 7.838480 9.291203 8.111588 8.913123 9.419948 9.140751 8.690909 8.413856 6.841517 8.458512 6.887682 5.881101 7.312471 4.780758 5.520351 2.486156 3.706738 0.000000 7.119922 6.606787 1.015135 7.084577 7.755790 7.650137 6.382908 6.879630 6.633722 4.873828 8.574211 6.768152 5.452052 4.561570 4.074618 3.377807 2.673474 2.108297 6.720500 8.626337 8.179709 8.717701 7.196057 6.945671 6.804105 6.393041 7.970344 6.972984 7.539229 9.193019 9.056566 8.790804 7.445507 5.773342 7.270561 5.323059 4.567184 5.881187 5.511113 4.780036 3.710850 2.477857 1.744098 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4317308 0.2811249 0.1985385</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= 226 226 226 226 228 MxSgAt= 44 MxSgA2= 44.</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 12880 NPrTT= 64002 LenC2= 11703 LenP2D= 36883.</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= 232 RedAO= T EigKep= 5.43D-04 NBF= 232</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232</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= 230 230 230 230 230 MxSgAt= 44 MxSgA2= 44.</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">-770.400869130994</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-770.532807358570</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.131938227576</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-770.800340170464</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.267532811894</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-770.812189683647</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.011849513183</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-770.822676523804</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.010486840158</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-770.823415894757</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000739370953</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-770.823447072433</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000031177676</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-770.823450489391</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003416957</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-770.823302403836</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000148085555</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-770.823302849915</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000446079</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-770.823302824592</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000025323</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-770.823303008081</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000183489</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-770.823303017356</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000009275</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-770.823303017647</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000291</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-770.823303017665</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000018</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-770.823303017696</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000031</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">-770.823303018</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">7.680729183301e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.539189251424e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.627984713437e+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=371777816.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      183358 IEndB=      183358 NGot=  2818572288 MDV=  2453119025</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2453119025 LenY=  2453064760</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=  27028 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">4.21959786e-03 -2.18269138e-01 6.95633190e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="44">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="44">8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000233845 -0.023007819 -0.019766605</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002329009 -0.001937385 0.001366739</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004503383 0.007529794 -0.001260069</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011491350 0.025264963 -0.002085699</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.019098616 0.002568467 -0.004551362</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.024543668 0.005172274 -0.000406826</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003862993 -0.006779685 -0.002148044</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005211891 -0.002275817 -0.018257381</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.018249705 -0.009523400 -0.004064078</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.019881016 0.031235784 -0.010005066</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004761039 0.016266580 0.007618030</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010867015 -0.001785054 -0.008331418</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001077056 -0.011743187 0.007285981</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011384109 -0.005686905 0.008683095</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000018376 -0.016470886 -0.006225127</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008850780 0.011119850 0.012359808</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012579077 -0.005622086 -0.011800068</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.019241487 -0.029975390 0.005801121</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006200464 -0.003091104 0.009517558</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012417830 0.003315158 0.010507162</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001900099 -0.000957090 -0.005101075</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003761866 0.010628345 0.003046448</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003478894 -0.003948829 0.009825498</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000631284 0.006620875 0.003705397</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006664895 0.001801364 -0.003434124</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004985247 -0.004865137 0.004316332</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012600206 -0.002112923 0.010395962</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001689395 0.009075637 -0.000849844</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011826131 0.000893198 0.011069291</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004385014 0.001590158 0.004441940</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001750229 0.000247165 -0.006394421</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005219736 0.004366501 -0.000635693</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002718115 0.006026573 -0.001114699</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005592176 0.001986114 -0.000891149</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004302129 -0.004757966 -0.003480990</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003700899 -0.005585522 -0.002245516</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002391758 0.002215762 -0.005086865</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003440648 -0.002145243 0.005959145</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000929581 0.006714666 0.002204275</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005048717 0.001992578 -0.002242061</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006003382 -0.001946298 0.003947191</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000062848 -0.006820882 -0.002593349</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002654067 -0.002130239 0.001367667</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000911278 -0.003462960 -0.000447108</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.031235784</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.008938221</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-770.852740128560</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-770.852760440306</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000020311747</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-770.852760199617</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000240690</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-770.852760575734</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000376117</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-770.852760580065</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004331</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-770.852760582475</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002410</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-770.852760582633</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000159</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-770.852760582670</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000037</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">-770.852760583</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">8</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.667649489366e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.533233391773e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.625855930726e+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=371777816.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      183358 IEndB=      183358 NGot=  2818572288 MDV=  2453119025</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2453119025 LenY=  2453064760</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=  27028 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="232">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232</array>
                     <array dataType="xsd:string" dictRef="x:label" size="232">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="232">-18.743927 -13.992576 -13.978530 -9.937252 -9.932090 -9.931510 -9.913750 -9.912856 -9.909911 -9.882455 -9.881144 -9.881008 -9.880730 -9.878184 -9.878157 -9.877597 -9.871337 -9.869766 -0.914275 -0.826461 -0.822928 -0.743690 -0.705876 -0.678583 -0.670650 -0.650505 -0.649513 -0.624228 -0.595813 -0.552268 -0.551809 -0.534904 -0.521065 -0.500898 -0.495257 -0.456636 -0.454094 -0.438901 -0.425685 -0.415572 -0.409221 -0.392863 -0.388236 -0.377147 -0.371507 -0.363960 -0.358754 -0.354116 -0.348049 -0.339440 -0.333847 -0.329531 -0.327497 -0.319485 -0.316233 -0.309107 -0.305796 -0.299910 -0.291977 -0.286395 -0.281639 -0.278980 -0.271563 -0.248601 -0.241642 -0.201417 -0.189907 -0.152803 -0.151367 -0.014712 0.003875 0.068146 0.074639 0.083013 0.086934 0.089736 0.099939 0.104634 0.114872 0.116715 0.118460 0.121175 0.125684 0.128508 0.132754 0.135571 0.146355 0.148355 0.157096 0.161270 0.163901 0.167200 0.169724 0.170567 0.180034 0.182417 0.186715 0.188880 0.191385 0.196585 0.200614 0.204676 0.209676 0.216582 0.221001 0.228184 0.236328 0.238815 0.239332 0.257960 0.259294 0.273221 0.282207 0.287671 0.294426 0.296703 0.309123 0.311439 0.316152 0.322385 0.332395 0.334840 0.336819 0.340980 0.348880 0.354514 0.362244 0.368465 0.374174 0.378567 0.391205 0.392976 0.396441 0.406634 0.410790 0.414126 0.420227 0.425518 0.438356 0.444458 0.455644 0.463832 0.466223 0.470620 0.475592 0.477120 0.485736 0.491482 0.498969 0.506679 0.517003 0.530271 0.543224 0.556658 0.568693 0.601746 0.629856 0.644268 0.670107 0.685254 0.702361 0.710873 0.735137 0.751118 0.790328 0.803225 0.819742 0.860489 0.864372 0.875094 0.886608 0.912330 0.915984 0.921580 0.932655 0.951324 0.963121 0.969325 0.977705 0.986573 1.002007 1.011723 1.023057 1.032175 1.056512 1.064605 1.071118 1.084901 1.096134 1.103808 1.108407 1.117238 1.131177 1.143986 1.147878 1.151485 1.183045 1.200404 1.210429 1.213233 1.215026 1.249068 1.271047 1.295758 1.312960 1.351372 1.376916 1.394763 1.406954 1.434324 1.482291 1.546396 1.575001 1.780396 22.335873 22.494985 22.520219 22.554722 22.567521 22.579043 22.616413 22.634677 22.651165 22.656808 22.661870 22.677701 22.714533 22.740623 22.822179 31.508262 31.551801 41.557319</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="232">29.117757 22.047307 22.049655 15.960502 15.958824 15.957809 15.959257 15.957512 15.959299 15.955114 15.956388 15.955243 15.955226 15.956034 15.954783 15.956886 15.953910 15.956951 2.440606 1.729500 1.848508 1.527924 1.487736 1.397004 1.522105 1.585801 1.565157 1.530250 1.554282 1.424302 1.466514 1.382021 1.539124 1.440731 1.354605 1.355874 1.234135 1.257316 1.106747 1.126786 1.271534 1.159837 1.071296 1.202029 1.204885 1.211011 1.108353 1.230823 1.192835 1.248177 1.185122 1.126863 1.209682 1.207060 1.122456 1.245166 1.177554 1.235210 1.307187 1.371914 1.343046 1.321594 1.386467 1.841905 1.426746 1.122463 2.212771 1.672195 1.520806 1.330024 1.553705 1.299473 1.665526 1.183056 1.154961 1.146157 1.235238 1.176348 1.247550 1.450792 1.221683 1.427779 1.191929 1.220832 1.302391 1.267624 1.161859 1.265246 1.066773 1.264988 1.109953 1.171864 1.211074 1.237045 1.388177 1.207777 1.111020 1.369707 1.230821 1.274336 1.271624 1.173234 1.319573 1.175389 1.274475 1.395172 1.284006 1.280646 1.438633 1.451351 1.134540 1.362802 1.464598 1.508290 1.432119 1.426556 1.468140 1.432476 1.331218 1.457211 1.373638 1.606022 1.419291 1.560854 1.954912 1.550665 1.717810 1.928807 1.887449 1.820977 2.169750 2.075687 2.080719 1.900738 2.007276 2.271612 2.169214 2.025752 2.111224 2.017963 1.889645 2.030247 2.045324 1.956116 2.196760 2.166985 2.226687 2.159974 2.085814 1.899776 1.844330 2.015328 1.884701 1.866745 1.842032 1.948855 2.446954 2.223272 2.974727 2.395572 2.219387 2.161346 2.420557 1.967053 2.426000 2.474567 2.698085 2.530905 2.705314 2.694038 2.904223 2.968239 3.039345 3.149687 2.839129 2.946632 2.914347 2.813506 2.954662 2.891436 2.992115 2.894918 2.895383 2.880398 2.686596 2.704487 2.733422 2.701912 2.761750 2.791113 2.768134 2.620264 2.654751 2.712899 2.595917 2.617227 2.720998 2.685076 2.654537 2.679280 2.654729 2.875177 2.786353 2.835764 2.874083 2.717720 2.763199 2.897594 3.034348 3.109717 3.305990 3.342074 3.643852 5.168845 57.410425 57.404459 57.404515 57.412270 57.411219 57.409618 57.407538 57.382355 57.382081 57.382235 57.386327 57.398276 57.385927 57.397115 57.383166 80.070965 80.072489 105.846125</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">7.667649489366D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT7628.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Tue May  2 00:48:40 2017</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="44">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="44">O N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="44">-0.225924 -0.022167 -0.708658 0.080564 -0.393774 -0.322009 -0.623039 -0.312311 -0.316803 0.520617 -0.774799 -0.751329 -0.747941 -0.433458 -0.390462 -0.429443 -0.435424 0.502290 0.202310 0.169066 0.238592 0.205577 0.201281 0.193253 0.224389 0.227738 0.169432 0.229931 0.173459 0.227605 0.233270 0.221941 0.221738 0.240789 0.215755 0.216311 0.244544 0.213127 0.234061 0.252001 0.216685 0.218803 0.295422 0.296988</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="64">-9.93151 -9.91375 -9.91286 -9.90991 -9.88246 -9.88114 -9.88101 -9.88073 -9.87818 -9.87816 -9.87760 -9.87134 -9.86977 -0.91428 -0.82646 -0.82293 -0.74369 -0.70588 -0.67858 -0.67065 -0.65050 -0.64951 -0.62423 -0.59581 -0.55227 -0.55181 -0.53490 -0.52107 -0.50090 -0.49526 -0.45664 -0.45409 -0.43890 -0.42568 -0.41557 -0.40922 -0.39286 -0.38824 -0.37715 -0.37151 -0.36396 -0.35875 -0.35412 -0.34805 -0.33944 -0.33385 -0.32953 -0.32750 -0.31948 -0.31623 -0.30911 -0.30580 -0.29991 -0.29198 -0.28639 -0.28164 -0.27898 -0.27156 -0.24860 -0.24164 -0.20142 -0.18991 -0.15280 -0.15137</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="163">-0.01471 0.00387 0.06815 0.07464 0.08301 0.08693 0.08974 0.09994 0.10463 0.11487 0.11671 0.11846 0.12117 0.12568 0.12851 0.13275 0.13557 0.14636 0.14835 0.15710 0.16127 0.16390 0.16720 0.16972 0.17057 0.18003 0.18242 0.18671 0.18888 0.19139 0.19659 0.20061 0.20468 0.20968 0.21658 0.22100 0.22818 0.23633 0.23881 0.23933 0.25796 0.25929 0.27322 0.28221 0.28767 0.29443 0.29670 0.30912 0.31144 0.31615 0.32239 0.33239 0.33484 0.33682 0.34098 0.34888 0.35451 0.36224 0.36847 0.37417 0.37857 0.39120 0.39298 0.39644 0.40663 0.41079 0.41413 0.42023 0.42552 0.43836 0.44446 0.45564 0.46383 0.46622 0.47062 0.47559 0.47712 0.48574 0.49148 0.49897 0.50668 0.51700 0.53027 0.54322 0.55666 0.56869 0.60175 0.62986 0.64427 0.67011 0.68525 0.70236 0.71087 0.73514 0.75112 0.79033 0.80323 0.81974 0.86049 0.86437 0.87509 0.88661 0.91233 0.91598 0.92158 0.93265 0.95132 0.96312 0.96932 0.97771 0.98657 1.00201 1.01172 1.02306 1.03217 1.05651 1.06461 1.07112 1.08490 1.09613 1.10381 1.10841 1.11724 1.13118 1.14399 1.14788 1.15149 1.18304 1.20040 1.21043 1.21323 1.21503 1.24907 1.27105 1.29576 1.31296 1.35137 1.37692 1.39476 1.40695 1.43432 1.48229 1.54640 1.57500 1.78040 22.33587 22.49499 22.52022 22.55472 22.56752 22.57904 22.61641 22.63468 22.65117 22.65681 22.66187 22.67770 22.71453 22.74062 22.82218 31.50826 31.55180 41.55732</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="232">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232</array>
                        <array dataType="xsd:string"
                               delimiter="|"
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                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</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>
                           <scalar dataType="xsd:string" dictRef="x:label">40  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">41  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">42  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">43  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">44  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="232">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="232">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S|43  H  1S|2S|44  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="232">1.13240 0.85937 0.94252 0.92886 1.03455 1.26134 1.11242 0.22776 0.42044 0.36731 1.15941 0.83089 0.82921 0.76504 1.20530 0.89393 0.90538 0.40834 0.05604 0.05188 1.15902 0.83143 0.80895 0.75411 0.96892 0.95569 1.23175 0.20584 0.20515 0.57875 1.17451 0.81405 0.74807 0.52504 0.76486 0.84779 0.91062 -0.01361 0.03961 0.09867 1.17433 0.81416 0.73241 0.64213 0.88126 0.80788 0.94567 0.14890 0.04363 0.18561 1.17443 0.81414 0.74721 0.59975 0.83813 0.91985 0.82281 0.06472 0.12997 0.11488 1.17425 0.81409 0.72238 0.68725 0.89985 0.88691 0.89393 0.18404 0.14382 0.18019 1.17436 0.81426 0.73423 0.61319 0.89974 0.89351 0.82688 0.16590 0.15836 0.03810 1.17437 0.81426 0.73435 0.61064 0.90795 0.88851 0.82234 0.16037 0.10288 0.10425 1.17436 0.81403 0.75002 0.39833 0.90414 0.89356 0.79328 -0.26354 -0.18149 0.21460 1.17425 0.81430 0.72607 0.69398 0.91648 0.87097 0.92438 0.23214 0.13973 0.24565 1.17425 0.81433 0.72652 0.68607 0.92029 0.91638 0.86918 0.21713 0.20863 0.13963 1.17425 0.81432 0.72569 0.68902 0.89960 0.89193 0.91404 0.18954 0.17258 0.21530 1.17441 0.81403 0.75122 0.55388 0.92044 0.92295 0.76290 0.10974 0.18721 0.26203 1.17439 0.81391 0.75294 0.58364 0.96716 0.90388 0.74008 0.20904 0.01070 0.23118 1.17431 0.81415 0.74268 0.53426 0.91678 0.89970 0.81736 0.16459 0.07307 0.27836 1.17432 0.81410 0.74290 0.54325 0.89289 0.92900 0.81129 0.03289 0.19987 0.28579 1.17444 0.81410 0.76742 0.32320 0.92114 0.85175 0.78167 -0.18133 -0.10570 0.18187 0.51569 0.29855 0.51138 0.30761 0.51332 0.26684 0.51506 0.30718 0.51407 0.30242 0.51359 0.29510 0.50739 0.26379 0.51838 0.28191 0.51302 0.30485 0.51809 0.28158 0.51208 0.30487 0.51171 0.27050 0.50897 0.26437 0.50906 0.27722 0.51178 0.27105 0.50931 0.25202 0.50980 0.29059 0.51242 0.28246 0.50955 0.24717 0.50961 0.28410 0.51795 0.26172 0.50633 0.19131 0.51607 0.27487 0.51587 0.27557 0.49684 0.20542 0.49672 0.20450</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="44">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="44">O N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="44">-0.286973 -0.105441 -0.699615 0.090389 -0.375971 -0.225889 -0.586713 -0.318523 -0.319912 0.502720 -0.737939 -0.672403 -0.686261 -0.458810 -0.386926 -0.415268 -0.426289 0.471454 0.185764 0.181008 0.219838 0.177765 0.183515 0.191309 0.228821 0.199705 0.182129 0.200330 0.183051 0.217793 0.226654 0.213728 0.217170 0.238664 0.199612 0.205121 0.243275 0.206286 0.220330 0.302360 0.209062 0.208559 0.297734 0.298786</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">-1.29112336e-01 -4.93394644e-01 6.35680064e-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">-0.3282 -1.2541 1.6157</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.0715</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-96.3791 -97.0985 -114.1147</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-4.8626 -2.4775 1.5291</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">6.1517 5.4323 -11.5840 -4.8626 -2.4775 1.5291</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">119.4957 -31.5962 4.5507 56.1683 -34.5307 -1.5030 0.9668 5.2256 1.2069 -4.7369</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3889.3382 -2619.5604 -811.5571 -201.3944 174.8059 -105.0190 3.0697 223.1574 -10.8921 -1034.3056 -904.3966 -605.5452 12.6663 63.0422 15.5209</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">-770.8527606</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">9.274E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">8.745E-6</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">4.5736315,4.0387667,-8.6123982,-3.6152451,-1.8419317,1.1368666</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C15H26N2O1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.1291123 -0.4933946 0.6356801</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="-1.33487747"
                        y3="1.8124435"
                        z3="-0.04430112">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000028893 -0.000028206 0.000011003</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000000321 -0.000021752 -0.000013430</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000000489 0.000008245 -0.000002684</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000019417 0.000020543 0.000001269</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000005271 0.000009135 -0.000005698</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000024203 0.000009570 -0.000032155</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000014415 0.000001688 0.000008489</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000009086 0.000015139 0.000021442</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000008355 -0.000016934 0.000006588</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000028642 -0.000011228 -0.000006811</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000005487 -0.000003819 -0.000004625</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000000013 0.000002008 0.000004397</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000007606 0.000010661 0.000010744</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000014665 -0.000003224 -0.000003850</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000006726 0.000005057 0.000006721</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000001393 0.000014193 -0.000002775</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000012755 -0.000003371 -0.000001202</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000008985 -0.000008545 0.000000301</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000000910 -0.000002375 0.000000602</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000000278 -0.000003599 0.000000746</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000002853 0.000005376 -0.000000243</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000005390 0.000007634 0.000011058</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000001146 0.000002829 0.000003513</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000002933 0.000003694 0.000000535</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000000590 -0.000000649 -0.000003274</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000009388 -0.000001684 0.000000857</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000013813 -0.000008692 0.000002985</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000001148 0.000004839 0.000002360</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000000705 -0.000002851 0.000005714</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000004031 -0.000003580 -0.000002006</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000002138 0.000001263 -0.000005681</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000000148 0.000000698 -0.000001828</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000002461 -0.000003628 -0.000003753</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">0.000003563 -0.000002163 0.000000328</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">-0.000003336 -0.000006284 0.000002793</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">0.000009698 -0.000001318 -0.000004105</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">0.000002469 0.000000853 -0.000001124</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">-0.000001903 -0.000005093 0.000003939</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.38" size="3">-0.000000356 0.000004308 -0.000002761</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.39" size="3">-0.000003934 0.000000829 -0.000004742</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.40" size="3">0.000000695 0.000004290 -0.000004100</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.41" size="3">-0.000002297 0.000001706 0.000000154</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.42" size="3">0.000001848 0.000002972 0.000000274</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.43" size="3">0.000001683 0.000001465 0.000000035</array>
                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a2"
                        x3="-2.71858385"
                        y3="-0.90007781"
                        z3="0.34212613"/>
                  <atom elementType="N"
                        id="a3"
                        x3="3.80178226"
                        y3="-2.71812201"
                        z3="-0.19975091"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.14691454"
                        y3="2.57613044"
                        z3="0.41078895"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-3.28709217"
                        y3="0.46751002"
                        z3="0.44501484"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.30144246"
                        y3="1.49992413"
                        z3="1.01012579"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.95206896"
                        y3="2.31715227"
                        z3="-0.64492209"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-3.26827471"
                        y3="-1.66911026"
                        z3="-0.8080337"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.80011754"
                        y3="-1.6369459"
                        z3="1.63201016"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.68619723"
                        y3="0.98733642"
                        z3="-0.51019661"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.48581528"
                        y3="4.07325505"
                        z3="0.55030894"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.69178105"
                        y3="-1.2149186"
                        z3="-2.16270276"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.76336687"
                        y3="-2.76987257"
                        z3="1.75453249"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.10299036"
                        y3="0.94105944"
                        z3="-0.55187791"/>
                  <atom elementType="C"
                        id="a15"
                        x3="0.99206075"
                        y3="-0.24453928"
                        z3="-0.35764331"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.81279923"
                        y3="-0.27396202"
                        z3="-0.45059528"/>
                  <atom elementType="C"
                        id="a17"
                        x3="1.68856415"
                        y3="-1.4645975"
                        z3="-0.25131987"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.11210855"
                        y3="-1.50330315"
                        z3="-0.29959418"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.17867192"
                        y3="2.16929954"
                        z3="1.3945389"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-4.21607849"
                        y3="0.47927508"
                        z3="1.06991877"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-3.57618582"
                        y3="0.81465948"
                        z3="-0.56265826"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.85907245"
                        y3="2.41414088"
                        z3="1.31539137"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-1.77576363"
                        y3="1.10003446"
                        z3="1.90549989"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.68659108"
                        y3="3.14411649"
                        z3="-0.59556704"/>
                  <atom elementType="H"
                        id="a25"
                        x3="0.45430931"
                        y3="2.39353839"
                        z3="-1.63362306"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.01190365"
                        y3="-2.73322914"
                        z3="-0.65545659"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-4.38755599"
                        y3="-1.61615198"
                        z3="-0.8342578"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.61434618"
                        y3="-0.90900658"
                        z3="2.44454352"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-3.83058862"
                        y3="-2.04387364"
                        z3="1.80558338"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-1.33445026"
                        y3="4.23357469"
                        z3="1.23995534"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-0.7557554"
                        y3="4.49799314"
                        z3="-0.4335662"/>
                  <atom elementType="H"
                        id="a32"
                        x3="0.38143274"
                        y3="4.63333163"
                        z3="0.94717215"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-2.90111682"
                        y3="-0.14937379"
                        z3="-2.36383243"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-1.59586726"
                        y3="-1.34300354"
                        z3="-2.17348453"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-3.13030178"
                        y3="-1.80946829"
                        z3="-2.98637825"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-1.91256908"
                        y3="-3.55407361"
                        z3="0.99001771"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-0.74454572"
                        y3="-2.36214142"
                        z3="1.63513046"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-1.83884572"
                        y3="-3.25361"
                        z3="2.74654834"/>
                  <atom elementType="H"
                        id="a39"
                        x3="3.66821335"
                        y3="1.87547608"
                        z3="-0.66710577"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-0.10424859"
                        y3="-0.24336699"
                        z3="-0.31564154"/>
                  <atom elementType="H"
                        id="a41"
                        x3="4.90985285"
                        y3="-0.27374814"
                        z3="-0.48682284"/>
                  <atom elementType="H"
                        id="a42"
                        x3="1.12647817"
                        y3="-2.40129885"
                        z3="-0.13728155"/>
                  <atom elementType="H"
                        id="a43"
                        x3="4.81566046"
                        y3="-2.74603867"
                        z3="-0.24212256"/>
                  <atom elementType="H"
                        id="a44"
                        x3="3.29828001"
                        y3="-3.59351738"
                        z3="-0.09647097"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a3 a43" order="S"/>
                  <bond atomRefs2="a3 a44" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a29" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a12 a35" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a12 a34" order="S"/>
                  <bond atomRefs2="a13 a38" order="S"/>
                  <bond atomRefs2="a13 a36" order="S"/>
                  <bond atomRefs2="a13 a37" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a39" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a40" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a41" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a42" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">224.17329999999987</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C15H26N2O/c1-4-17(5-2)10-11-18-13(3)12-14-6-8-15(16)9-7-14/h6-9,13H,4-5,10-12,16H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,11,8,9,14,15,16,17,5,6,7,4,10,18,3,2,1/E:(1,2)(4,5)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,14.3,15.3/rA:44ONNCCCCCCC3CCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s1s5;s4;s2;s2;s7;s4;s8;s9;s10;s10;s14;s15;s3s16s17;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s15;s16;s17;s3;s3;/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-KIMIK2023</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000033205</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">2-May-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">126</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C15H26N2O)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-1.33488"
                        y3="1.81244"
                        z3="-0.0443"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-2.71858"
                        y3="-0.90008"
                        z3="0.34213"/>
                  <atom elementType="N"
                        id="a3"
                        x3="3.80178"
                        y3="-2.71812"
                        z3="-0.19975"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.14692"
                        y3="2.57613"
                        z3="0.41079"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-3.28709"
                        y3="0.46751"
                        z3="0.44502"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.30144"
                        y3="1.49992"
                        z3="1.01013"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.95207"
                        y3="2.31715"
                        z3="-0.64492"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-3.26828"
                        y3="-1.66911"
                        z3="-0.80803"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.80012"
                        y3="-1.63695"
                        z3="1.63201"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.6862"
                        y3="0.98734"
                        z3="-0.5102"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.48582"
                        y3="4.07325"
                        z3="0.55031"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.69178"
                        y3="-1.21492"
                        z3="-2.1627"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.76337"
                        y3="-2.76987"
                        z3="1.75453"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.10299"
                        y3="0.94106"
                        z3="-0.55188"/>
                  <atom elementType="C"
                        id="a15"
                        x3="0.99206"
                        y3="-0.24454"
                        z3="-0.35764"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.8128"
                        y3="-0.27396"
                        z3="-0.4506"/>
                  <atom elementType="C"
                        id="a17"
                        x3="1.68856"
                        y3="-1.4646"
                        z3="-0.25132"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.11211"
                        y3="-1.5033"
                        z3="-0.29959"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.17867"
                        y3="2.1693"
                        z3="1.39454"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-4.21608"
                        y3="0.47928"
                        z3="1.06992"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-3.57619"
                        y3="0.81466"
                        z3="-0.56266"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.85907"
                        y3="2.41414"
                        z3="1.31539"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-1.77576"
                        y3="1.10003"
                        z3="1.9055"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.68659"
                        y3="3.14412"
                        z3="-0.59557"/>
                  <atom elementType="H"
                        id="a25"
                        x3="0.45431"
                        y3="2.39354"
                        z3="-1.63362"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.0119"
                        y3="-2.73323"
                        z3="-0.65546"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-4.38756"
                        y3="-1.61615"
                        z3="-0.83426"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.61435"
                        y3="-0.90901"
                        z3="2.44454"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-3.83059"
                        y3="-2.04387"
                        z3="1.80558"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-1.33445"
                        y3="4.23358"
                        z3="1.23996"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-0.75576"
                        y3="4.49799"
                        z3="-0.43357"/>
                  <atom elementType="H"
                        id="a32"
                        x3="0.38143"
                        y3="4.63333"
                        z3="0.94717"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-2.90112"
                        y3="-0.14937"
                        z3="-2.36383"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-1.59587"
                        y3="-1.3430"
                        z3="-2.17348"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-3.1303"
                        y3="-1.80947"
                        z3="-2.98638"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-1.91257"
                        y3="-3.55407"
                        z3="0.99002"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-0.74455"
                        y3="-2.36214"
                        z3="1.63513"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-1.83885"
                        y3="-3.25361"
                        z3="2.74655"/>
                  <atom elementType="H"
                        id="a39"
                        x3="3.66821"
                        y3="1.87548"
                        z3="-0.66711"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-0.10425"
                        y3="-0.24337"
                        z3="-0.31564"/>
                  <atom elementType="H"
                        id="a41"
                        x3="4.90985"
                        y3="-0.27375"
                        z3="-0.48682"/>
                  <atom elementType="H"
                        id="a42"
                        x3="1.12648"
                        y3="-2.4013"
                        z3="-0.13728"/>
                  <atom elementType="H"
                        id="a43"
                        x3="4.81566"
                        y3="-2.74604"
                        z3="-0.24212"/>
                  <atom elementType="H"
                        id="a44"
                        x3="3.29828"
                        y3="-3.59352"
                        z3="-0.09647"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a3 a43" order="S"/>
                  <bond atomRefs2="a3 a44" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a29" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a12 a35" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a12 a34" order="S"/>
                  <bond atomRefs2="a13 a38" order="S"/>
                  <bond atomRefs2="a13 a36" order="S"/>
                  <bond atomRefs2="a13 a37" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a39" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a40" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a41" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a42" order="S"/>
               </bondArray>
               <formula concise="C 15 H 26 N 2 O 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">224.17329999999987</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/C15H26N2O/c1-4-17(5-2)10-11-18-13(3)12-14-6-8-15(16)9-7-14/h6-9,13H,4-5,10-12,16H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,11,8,9,14,15,16,17,5,6,7,4,10,18,3,2,1/E:(1,2)(4,5)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,14.3,15.3/rA:44ONNCCCCCCC3CCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s1s5;s4;s2;s2;s7;s4;s8;s9;s10;s10;s14;s15;s3s16s17;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s15;s16;s17;s3;s3;/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-22831.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=000033205-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000033205</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="44">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="44">16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="44">15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="44">0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="44">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000280 0.000063 0.071174 0.026127</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">-1.437216e-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">1369.7597834693</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">232</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">536</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">232</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">69</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">69</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-1.334877"
                                 y3="1.812444"
                                 z3="-0.044301">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-2.718584"
                                 y3="-0.900078"
                                 z3="0.342126">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="3.801782"
                                 y3="-2.718122"
                                 z3="-0.199751">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.146915"
                                 y3="2.57613"
                                 z3="0.410789">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-3.287092"
                                 y3="0.46751"
                                 z3="0.445015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.301442"
                                 y3="1.499924"
                                 z3="1.010126">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.952069"
                                 y3="2.317152"
                                 z3="-0.644922">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.268275"
                                 y3="-1.66911"
                                 z3="-0.808034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.800118"
                                 y3="-1.636946"
                                 z3="1.63201">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.686197"
                                 y3="0.987336"
                                 z3="-0.510197">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.485815"
                                 y3="4.073255"
                                 z3="0.550309">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.691781"
                                 y3="-1.214919"
                                 z3="-2.162703">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.763367"
                                 y3="-2.769873"
                                 z3="1.754532">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.10299"
                                 y3="0.941059"
                                 z3="-0.551878">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.992061"
                                 y3="-0.244539"
                                 z3="-0.357643">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.812799"
                                 y3="-0.273962"
                                 z3="-0.450595">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.688564"
                                 y3="-1.464598"
                                 z3="-0.25132">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.112109"
                                 y3="-1.503303"
                                 z3="-0.299594">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.178672"
                                 y3="2.1693"
                                 z3="1.394539">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-4.216078"
                                 y3="0.479275"
                                 z3="1.069919">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.576186"
                                 y3="0.814659"
                                 z3="-0.562658">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.859072"
                                 y3="2.414141"
                                 z3="1.315391">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.775764"
                                 y3="1.100034"
                                 z3="1.9055">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.686591"
                                 y3="3.144116"
                                 z3="-0.595567">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.454309"
                                 y3="2.393538"
                                 z3="-1.633623">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.011904"
                                 y3="-2.733229"
                                 z3="-0.655457">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.387556"
                                 y3="-1.616152"
                                 z3="-0.834258">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.614346"
                                 y3="-0.909007"
                                 z3="2.444544">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.830589"
                                 y3="-2.043874"
                                 z3="1.805583">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.33445"
                                 y3="4.233575"
                                 z3="1.239955">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-0.755755"
                                 y3="4.497993"
                                 z3="-0.433566">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="0.381433"
                                 y3="4.633332"
                                 z3="0.947172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.901117"
                                 y3="-0.149374"
                                 z3="-2.363832">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-1.595867"
                                 y3="-1.343004"
                                 z3="-2.173485">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-3.130302"
                                 y3="-1.809468"
                                 z3="-2.986378">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-1.912569"
                                 y3="-3.554074"
                                 z3="0.990018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-0.744546"
                                 y3="-2.362141"
                                 z3="1.63513">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-1.838846"
                                 y3="-3.25361"
                                 z3="2.746548">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="3.668213"
                                 y3="1.875476"
                                 z3="-0.667106">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-0.104249"
                                 y3="-0.243367"
                                 z3="-0.315642">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="4.909853"
                                 y3="-0.273748"
                                 z3="-0.486823">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="1.126478"
                                 y3="-2.401299"
                                 z3="-0.137282">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="4.81566"
                                 y3="-2.746039"
                                 z3="-0.242123">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="3.29828"
                                 y3="-3.593517"
                                 z3="-0.096471">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a3 a43" order="S"/>
                           <bond atomRefs2="a3 a44" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a29" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a12 a35" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a13 a38" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a13 a37" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a39" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a40" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a41" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a42" order="S"/>
                        </bondArray>
                        <formula concise="C 15 H 26 N 2 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">224.17329999999987</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H26N2O/c1-4-17(5-2)10-11-18-13(3)12-14-6-8-15(16)9-7-14/h6-9,13H,4-5,10-12,16H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,11,8,9,14,15,16,17,5,6,7,4,10,18,3,2,1/E:(1,2)(4,5)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,14.3,15.3/rA:44ONNCCCCCCC3CCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s1s5;s4;s2;s2;s7;s4;s8;s9;s10;s10;s14;s15;s3s16s17;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s15;s16;s17;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="990">0.000000 3.069486 0.000000 6.850946 6.790735 0.000000 1.483771 4.324606 6.632803 0.000000 2.420624 1.484616 7.798468 3.782613 0.000000 1.464149 2.525914 7.516985 2.481816 1.535166 0.000000 2.417767 4.979812 5.802846 1.545756 4.751802 3.740639 0.000000 4.054939 1.488771 7.173294 5.408371 2.477021 3.779319 5.807598 0.000000 4.105514 1.487758 6.936092 5.126488 2.464718 3.236568 5.907471 2.484758 0.000000 3.166189 4.867328 4.278142 2.594760 5.090801 4.298301 1.524961 5.629583 5.621648 0.000000 2.487114 5.455515 8.066528 1.541331 4.567235 3.182761 2.565148 6.523951 6.255595 3.919848 0.000000 3.936209 2.524680 6.948321 5.241303 3.159930 4.193993 5.296870 1.540702 3.819645 5.171788 6.339677 0.000000 4.941359 2.530507 5.898541 5.744416 3.810147 4.367474 6.245702 3.169096 1.540580 5.580780 7.064750 4.315619 0.000000 4.551001 6.170879 3.741913 3.763252 6.484689 5.653324 2.555142 6.889965 6.801629 1.418161 4.889273 6.389239 6.540029 0.000000 3.121539 3.832531 3.746742 3.137503 4.411624 3.970026 2.578059 4.514722 4.503125 1.422186 4.653154 4.215515 4.293132 2.428866 0.000000 5.569267 6.609039 2.457023 4.954225 7.194467 6.531793 3.864636 7.226051 7.065808 2.473229 6.195013 6.791633 6.495058 1.410802 2.822422 0.000000 4.463525 4.482612 2.457574 4.487188 5.382850 5.128332 3.872852 4.992195 4.870821 2.465563 6.003195 4.785723 4.200359 2.806799 1.408888 2.443297 0.000000 5.552931 5.896835 1.400501 5.269502 6.737085 6.327817 4.402374 6.402757 6.221204 2.877649 6.690694 6.102416 5.440028 2.457364 2.466264 1.423041 1.424889 0.000000 2.118593 4.350028 6.289323 1.113230 3.976079 2.597461 2.186185 5.609471 4.839121 2.701424 2.186164 5.687390 5.319449 3.721391 3.091660 4.751939 4.265424 4.996314 0.000000 3.364542 2.162125 8.724763 4.624861 1.119669 2.170514 5.747018 3.006758 2.607543 6.131211 5.205915 3.955202 4.128129 7.510807 5.448537 8.206229 6.355243 7.714176 4.719681 0.000000 2.507536 2.120009 8.188202 3.976214 1.104306 2.137337 4.771724 2.514782 3.380712 5.265477 4.626828 2.731575 4.637300 6.680381 4.693912 7.469589 5.745393 7.083462 4.445743 1.785288 0.000000 2.129313 3.457026 8.544165 2.863624 2.174886 1.113522 4.286844 4.620532 4.063869 5.101766 2.995056 5.029433 5.316711 6.418944 4.969794 7.406650 6.179012 7.321854 3.048623 2.376011 2.568981 0.000000 2.122177 2.708043 7.079507 2.658227 2.194816 1.112629 3.927735 4.154397 2.935159 4.222969 3.512912 4.769525 3.872870 5.465000 3.819758 6.218608 4.819832 5.960797 2.285658 2.653049 3.068348 1.802405 0.000000 3.347613 6.053126 6.244721 2.167280 5.743218 4.602828 1.107171 6.911077 6.924681 2.158469 2.625962 6.373950 7.238815 2.619457 3.467270 4.028031 4.621553 4.870134 2.680412 6.687056 5.755369 4.984744 4.735136 0.000000 2.462682 4.981841 6.276196 2.138792 4.693442 3.922004 1.109563 5.571745 6.123762 2.181064 2.911158 4.816510 6.561897 3.208641 2.979388 4.449109 4.280112 4.901929 3.048938 5.725911 4.459228 4.435719 4.378558 1.777483 0.000000 4.883551 2.107522 6.828925 6.126527 3.395806 4.604184 6.420245 1.105149 2.545426 5.994652 7.359567 2.163223 2.714449 7.134637 4.723770 7.257171 4.885402 6.256428 6.198149 3.840200 3.593680 5.513893 4.772887 7.524801 6.265396 0.000000 4.658127 2.163818 8.287472 6.091667 2.681270 4.178942 6.634631 1.120840 2.933065 6.616165 7.036331 2.191211 3.862548 7.920060 5.572142 8.318323 6.105900 7.519546 6.336215 2.836566 2.577000 4.816691 4.658905 7.720906 6.337212 1.781081 0.000000 3.903548 2.105019 7.171603 4.729752 2.519028 2.821066 5.715962 3.403622 1.106625 5.551692 5.739486 4.618041 2.159422 6.714851 4.615186 7.077662 5.107974 6.377756 4.287124 2.526354 3.597141 3.518265 2.242774 6.645912 6.079054 3.618818 3.794057 0.000000 4.951953 2.164840 7.920168 6.071189 2.907505 3.940755 6.920790 2.699563 1.121423 6.707160 7.083960 4.210860 2.191595 7.908348 5.583467 8.163596 5.918400 7.274960 5.830434 2.656329 3.720819 4.588903 3.757186 7.944812 7.062515 2.683687 2.731651 1.781977 0.000000 2.740655 5.392246 8.762404 2.201109 4.316015 2.908736 3.528967 6.540308 6.063407 4.767117 1.105213 6.565555 7.035414 5.808804 5.293248 7.047696 6.620551 7.419829 2.564111 4.735764 4.468085 2.374974 3.233696 3.699020 3.852641 7.412341 6.916872 5.434641 6.779160 0.000000 2.774722 5.795996 8.538040 2.185676 4.839872 3.669034 2.778021 6.669793 6.788483 4.277115 1.105115 6.274988 7.656692 5.249351 5.054922 6.606325 6.446736 7.141000 3.104502 5.512204 4.640953 3.438784 4.249444 2.797192 2.707974 7.578259 7.122731 6.401057 7.567326 1.790385 0.000000 3.447629 6.371406 8.188901 2.190648 5.573537 4.125534 2.867940 7.491455 7.064535 4.137586 1.106031 7.301918 7.749803 4.825651 5.086161 6.148948 6.350569 6.831494 2.512509 6.197448 5.703034 3.944777 4.249245 2.510228 3.417966 8.267368 8.060571 6.475673 7.941227 1.785996 1.793865 0.000000 3.417903 2.814087 7.497371 4.765766 2.901576 3.803076 4.887274 2.205654 4.264953 5.076566 5.670670 1.104382 5.012226 6.365652 4.380717 6.982311 5.220890 6.500238 5.383930 3.730277 2.151582 4.484424 4.588533 5.917846 4.272995 3.099536 2.588539 4.876449 4.673015 5.886592 5.470514 6.679233 0.000000 3.815546 2.790157 5.909415 4.912998 3.604822 4.326136 4.714364 2.183518 4.002301 4.355336 6.163370 1.103426 4.182503 5.470449 3.346831 5.776233 3.807491 5.069734 5.311879 4.550371 3.342445 5.280538 4.758037 5.779152 4.296093 2.498459 3.108322 4.748878 4.617162 6.543558 6.152264 7.026009 1.778950 0.000000 4.999761 3.474973 7.526269 6.298794 4.121125 5.254629 6.259166 2.187217 4.633389 6.095264 7.355807 1.106449 5.026641 7.235062 5.133530 7.549478 5.551662 6.802958 6.780290 4.782342 3.599899 6.034704 5.850679 7.311390 5.687235 2.510089 2.499936 5.529191 4.848529 7.589818 7.206899 8.325549 1.787736 1.798020 0.000000 5.495731 2.848354 5.896454 6.405657 4.284796 5.068976 6.734276 2.936668 2.208003 5.985496 7.772073 4.002308 1.105312 6.909377 4.605007 6.753839 4.344536 5.578185 6.106876 4.645475 4.925876 6.051556 4.745265 7.767482 6.918070 2.142408 3.634431 3.099115 2.573840 7.813077 8.258365 8.502817 4.880320 3.872581 4.509795 0.000000 4.538297 2.776025 4.915548 5.122762 3.985955 4.210713 5.474753 3.580300 2.179746 4.661538 6.531317 4.419432 1.103856 5.522469 3.386914 5.429561 3.206915 4.399380 4.630785 4.521575 4.789626 5.233194 3.622591 6.419136 5.893936 3.244288 4.463843 2.502579 3.107090 6.633824 7.165268 7.118831 5.053596 4.033477 5.230260 1.789176 0.000000 5.805836 3.477686 6.386244 6.504173 4.608818 5.081854 7.093988 4.145957 2.186285 6.404525 7.767697 5.383726 1.106252 7.273005 5.167644 7.144307 4.962902 6.070792 5.941907 4.732520 5.524492 5.934010 4.434586 8.033015 7.505647 3.636000 4.690348 2.487925 2.513149 7.653899 8.448287 8.388757 6.072947 5.283576 6.051433 1.783567 1.796513 0.000000 5.042100 7.036578 4.619243 4.025913 7.182997 6.212160 2.751910 7.790945 7.711183 2.177568 4.854717 7.227508 7.546235 1.098130 3.428122 2.165148 3.904867 3.443902 4.063694 8.193209 7.322401 6.842946 6.070955 2.354016 3.395839 8.115680 8.781504 7.543624 8.815187 5.850141 5.148168 4.584167 7.080607 6.351246 8.073267 7.960603 6.536829 8.263671 0.000000 2.411313 2.774649 4.625464 2.911887 3.348796 3.102319 2.789353 3.505175 3.605984 2.181325 4.419128 3.324285 3.663540 3.427106 1.097115 3.919491 2.170189 3.454368 2.970812 4.398764 3.637964 4.160729 3.087420 3.841941 3.000388 3.843091 4.527717 3.789761 4.650487 4.896559 4.787365 5.060907 3.467908 2.624063 4.329261 3.991936 2.950372 4.631133 4.341024 0.000000 6.598839 7.698863 2.699110 5.873535 8.282976 7.575589 4.733055 8.302529 8.111191 3.461623 7.006091 7.840868 7.469014 2.178243 3.920030 1.097652 3.442425 2.186034 5.647307 9.288332 8.555889 8.415992 7.232424 4.699259 5.318029 8.296488 9.400243 8.100002 9.207812 7.892341 7.407527 6.829521 8.034294 6.805331 8.558639 7.712784 6.390328 8.054763 2.488641 5.017115 0.000000 4.880834 4.155478 2.694723 5.166886 5.296106 5.318526 4.748884 4.505537 4.374104 3.454736 6.707617 4.482068 3.473616 3.905105 2.172151 3.440937 1.098342 2.185285 4.912758 6.188533 5.713001 6.417424 4.985509 5.592439 5.067673 4.183884 5.613092 4.783986 5.336196 7.209334 7.157570 7.156617 5.123496 3.560516 5.156335 3.440276 2.577539 4.223275 5.003192 2.490617 4.354604 0.000000 7.658199 7.779059 1.015147 7.306088 8.743778 8.381496 6.381652 8.174964 7.921019 4.878882 8.673889 7.899027 6.875376 4.077239 4.570641 2.675884 3.379483 2.109451 6.952760 9.679690 9.121644 9.378423 7.927890 6.679066 6.882798 7.838480 9.291203 8.111588 8.913123 9.419948 9.140750 8.690910 8.413856 6.841516 8.458511 6.887682 5.881101 7.312471 4.780758 5.520351 2.486156 3.706737 0.000000 7.119921 6.606787 1.015134 7.084577 7.755790 7.650136 6.382908 6.879630 6.633723 4.873828 8.574211 6.768151 5.452052 4.561569 4.074618 3.377807 2.673473 2.108296 6.720500 8.626336 8.179708 8.717700 7.196057 6.945670 6.804104 6.393042 7.970344 6.972983 7.539229 9.193019 9.056565 8.790804 7.445507 5.773341 7.270561 5.323059 4.567184 5.881187 5.511112 4.780036 3.710850 2.477857 1.744097 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C15H26N2O</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="1.133602"
                                 y3="1.783647"
                                 z3="0.188421">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="2.488976"
                                 y3="-0.960923"
                                 z3="-0.039706">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-4.091149"
                                 y3="-2.626909"
                                 z3="-0.241037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.022875"
                                 y3="2.573496"
                                 z3="-0.398095">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="3.097009"
                                 y3="0.392957"
                                 z3="-0.076981">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.205929"
                                 y3="1.446549"
                                 z3="-0.749777">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.194365"
                                 y3="2.342305"
                                 z3="0.526154">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.886827"
                                 y3="-1.739835"
                                 z3="1.165055">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.699063"
                                 y3="-1.702378"
                                 z3="-1.312315">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.939105"
                                 y3="1.029471"
                                 z3="0.308589">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.409992"
                                 y3="4.062091"
                                 z3="-0.49774">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.171212"
                                 y3="-1.269423"
                                 z3="2.445825">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.65691"
                                 y3="-2.81137"
                                 z3="-1.551981">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.352184"
                                 y3="1.015969"
                                 z3="0.189402">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.260877"
                                 y3="-0.218423"
                                 z3="0.235229">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.073898"
                                 y3="-0.182586"
                                 z3="0.007863">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-1.968919"
                                 y3="-1.422333"
                                 z3="0.050188">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.389277"
                                 y3="-1.428094"
                                 z3="-0.063211">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.198472"
                                 y3="2.172068"
                                 z3="-1.412562">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="4.090847"
                                 y3="0.381891"
                                 z3="-0.592561">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.278014"
                                 y3="0.735615"
                                 z3="0.957096">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.815587"
                                 y3="2.346975"
                                 z3="-0.989528">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.775979"
                                 y3="1.056872"
                                 z3="-1.699113">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.899208"
                                 y3="3.185873"
                                 z3="0.394177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.810217"
                                 y3="2.409419"
                                 z3="1.56493">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.624816"
                                 y3="-2.7981"
                                 z3="0.984003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.996851"
                                 y3="-1.712641"
                                 z3="1.317992">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.623478"
                                 y3="-0.97218"
                                 z3="-2.140394">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.732861"
                                 y3="-2.133348"
                                 z3="-1.368127">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.334796"
                                 y3="4.201246"
                                 z3="-1.086696">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.576467"
                                 y3="4.482705"
                                 z3="0.51055">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-0.393488"
                                 y3="4.641121"
                                 z3="-0.99013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="2.381035"
                                 y3="-0.208538"
                                 z3="2.669786">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="1.078465"
                                 y3="-1.372179"
                                 z3="2.332276">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="2.499678"
                                 y3="-1.872069"
                                 z3="3.313671">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="1.70031"
                                 y3="-3.59708"
                                 z3="-0.775778">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="0.640842"
                                 y3="-2.379986"
                                 z3="-1.54867">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="1.833092"
                                 y3="-3.298951"
                                 z3="-2.529232">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-3.905025"
                                 y3="1.963428"
                                 z3="0.240176">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-0.167138"
                                 y3="-0.242625"
                                 z3="0.317757">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-5.167689"
                                 y3="-0.156994"
                                 z3="-0.080485">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-1.419382"
                                 y3="-2.3720"
                                 z3="0.00024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-5.10367"
                                 y3="-2.631344"
                                 z3="-0.313863">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-3.599601"
                                 y3="-3.513912"
                                 z3="-0.286913">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a3 a43" order="S"/>
                           <bond atomRefs2="a3 a44" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a29" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a12 a35" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a13 a38" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a13 a37" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a39" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a40" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a41" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a42" order="S"/>
                        </bondArray>
                        <formula concise="C 15 H 26 N 2 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">224.17329999999987</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H26N2O/c1-4-17(5-2)10-11-18-13(3)12-14-6-8-15(16)9-7-14/h6-9,13H,4-5,10-12,16H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,11,8,9,14,15,16,17,5,6,7,4,10,18,3,2,1/E:(1,2)(4,5)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,14.3,15.3/rA:44ONNCCCCCCC3CCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s1s5;s4;s2;s2;s7;s4;s8;s9;s10;s10;s14;s15;s3s16s17;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s15;s16;s17;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4317308 0.2811249 0.1985385</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 12880 NPrTT= 64002 LenC2= 11703 LenP2D= 36883.</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= 232 RedAO= T EigKep= 5.43D-04 NBF= 232</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232</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= 230 230 230 230 230 MxSgAt= 44 MxSgA2= 44.</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">-770.464208738690</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-770.585591162108</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.121382423419</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-770.828755352338</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.243164190230</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-770.839388027902</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.010632675564</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-770.852027006629</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.012638978726</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-770.852762143086</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000735136457</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-770.852805685498</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000043542412</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-770.852810510065</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004824567</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-770.852791251196</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000019258869</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-770.852791499520</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000248324</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-770.852791625448</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000125928</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-770.852791796859</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000171411</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-770.852791809752</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000012893</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-770.852791810055</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000303</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-770.852791810115</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000059</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-770.852791810116</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000002</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">-770.852791810</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">7.667648597559e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.533233489548e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.625856054513e+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=371777744.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      183286 IEndB=      183286 NGot=   939524096 MDV=   574070905</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   574070905 LenY=   574016640</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=  27028 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=    44.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     45 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=11111111111111111111111111111111111111111111</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= 939523420 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=371607161.</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= 27028 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 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">132 vectors produced by pass 0 Test12= 1.12D-14 1.00D-09 XBig12= 3.12D+02 9.14D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 132 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">132 vectors produced by pass 1 Test12= 1.12D-14 1.00D-09 XBig12= 8.17D+01 1.77D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">132 vectors produced by pass 2 Test12= 1.12D-14 1.00D-09 XBig12= 2.24D-01 5.30D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">132 vectors produced by pass 3 Test12= 1.12D-14 1.00D-09 XBig12= 4.53D-05 6.96D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">59 vectors produced by pass 4 Test12= 1.12D-14 1.00D-09 XBig12= 4.37D-09 6.39D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 5 Test12= 1.12D-14 1.00D-09 XBig12= 6.65D-13 8.06D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 1.12D-14 1.00D-09 XBig12= 4.40D-16 1.39D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.07D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 592 with 135 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 183.77 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">208.350 11.142 210.704 2.255 5.610 132.250</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">340.381 18.560 360.682 10.678 16.099 212.543</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">PT3837.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Tue May  2 21:24:24 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="69">-18.74392 -13.99257 -13.97855 -9.93725 -9.93209 -9.93150 -9.91375 -9.91287 -9.90991 -9.88245 -9.88114 -9.88100 -9.88072 -9.87819 -9.87816 -9.87760 -9.87133 -9.86976 -0.91427 -0.82647 -0.82292 -0.74369 -0.70588 -0.67859 -0.67065 -0.65050 -0.64951 -0.62423 -0.59581 -0.55227 -0.55181 -0.53490 -0.52106 -0.50090 -0.49526 -0.45663 -0.45409 -0.43890 -0.42568 -0.41557 -0.40922 -0.39287 -0.38824 -0.37714 -0.37151 -0.36396 -0.35876 -0.35411 -0.34804 -0.33944 -0.33385 -0.32953 -0.32750 -0.31948 -0.31623 -0.30911 -0.30580 -0.29991 -0.29198 -0.28639 -0.28164 -0.27898 -0.27156 -0.24860 -0.24164 -0.20141 -0.18991 -0.15282 -0.15137</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="163">-0.01470 0.00388 0.06815 0.07463 0.08302 0.08694 0.08974 0.09994 0.10463 0.11488 0.11670 0.11847 0.12117 0.12568 0.12851 0.13276 0.13557 0.14636 0.14835 0.15710 0.16126 0.16389 0.16720 0.16973 0.17057 0.18004 0.18242 0.18672 0.18888 0.19139 0.19659 0.20062 0.20467 0.20967 0.21658 0.22100 0.22820 0.23633 0.23882 0.23934 0.25797 0.25931 0.27325 0.28221 0.28768 0.29443 0.29672 0.30914 0.31143 0.31616 0.32239 0.33240 0.33484 0.33682 0.34100 0.34889 0.35454 0.36225 0.36848 0.37420 0.37857 0.39121 0.39299 0.39644 0.40663 0.41080 0.41412 0.42022 0.42551 0.43838 0.44446 0.45564 0.46387 0.46623 0.47062 0.47560 0.47713 0.48575 0.49147 0.49896 0.50667 0.51701 0.53026 0.54319 0.55663 0.56869 0.60170 0.62985 0.64425 0.67008 0.68524 0.70236 0.71087 0.73514 0.75111 0.79033 0.80325 0.81974 0.86049 0.86437 0.87508 0.88661 0.91233 0.91598 0.92159 0.93265 0.95132 0.96311 0.96933 0.97771 0.98656 1.00199 1.01173 1.02305 1.03215 1.05652 1.06460 1.07112 1.08489 1.09614 1.10383 1.10841 1.11724 1.13118 1.14399 1.14789 1.15148 1.18305 1.20041 1.21044 1.21323 1.21503 1.24907 1.27105 1.29577 1.31297 1.35138 1.37692 1.39476 1.40698 1.43433 1.48230 1.54641 1.57501 1.78039 22.33588 22.49498 22.52022 22.55472 22.56752 22.57904 22.61642 22.63468 22.65116 22.65681 22.66187 22.67770 22.71454 22.74063 22.82218 31.50827 31.55178 41.55732</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="44">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="44">O N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="44">-0.286930 -0.105393 -0.699688 0.090668 -0.376246 -0.226029 -0.586978 -0.318443 -0.319884 0.502826 -0.738019 -0.672458 -0.686225 -0.458769 -0.386765 -0.415306 -0.426492 0.471639 0.185706 0.181021 0.219933 0.177796 0.183546 0.191341 0.228857 0.199673 0.182110 0.200325 0.183081 0.217799 0.226674 0.213729 0.217204 0.238673 0.199607 0.205102 0.243279 0.206284 0.220308 0.302267 0.209063 0.208593 0.297732 0.298786</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="18">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="18">O N N C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="18">-0.286930 -0.105393 -0.103170 0.276374 0.024708 0.135313 -0.166780 0.063340 0.063522 0.502826 -0.079817 -0.016973 -0.031560 -0.238461 -0.084498 -0.206243 -0.217898 0.471639</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">1.89005896e-01 -4.97800141e-01 -6.17384396e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.08350024e+02 1.11418185e+01 2.10703591e+02 2.25516776e+00 5.60997709e+00 1.32249564e+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">-6.6789 0.0001 0.0007 0.0007 5.2349 6.3186 19.4435 28.4983 38.1896</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="126">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="126">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="126">18.9441 28.4795 38.1724 52.2228 67.9670 70.2361 78.2632 98.9200 131.1178 156.2802 181.4384 184.9469 202.8604 223.6695 236.1472 252.6771 285.2775 292.1847 293.8728 306.1185 335.8370 346.7465 354.6062 378.2624 415.0412 425.4365 439.3748 463.9416 465.6892 510.8219 527.0111 560.8328 638.9993 708.8035 717.1621 759.9499 767.5714 792.7561 798.6555 812.1076 829.0533 838.1138 881.4219 891.9924 914.3758 917.7342 937.1273 938.8181 1000.4499 1005.0632 1011.6484 1015.6462 1034.5061 1044.6448 1062.8581 1075.4825 1087.1620 1088.6168 1096.1660 1117.0442 1127.7603 1128.9445 1168.4855 1190.3245 1202.3166 1211.7559 1221.0903 1227.3629 1277.2697 1281.9463 1290.2352 1291.5077 1306.7865 1316.1637 1321.4273 1348.0593 1357.5509 1364.1395 1375.0929 1379.7461 1382.9485 1386.2821 1389.2022 1392.2491 1430.1652 1447.6225 1450.5348 1463.4611 1464.1739 1467.1863 1471.6896 1473.3905 1476.6139 1478.8903 1486.6850 1491.8100 1517.5701 1579.5287 1629.7456 1641.2002 2837.7315 2846.2434 2864.0711 2918.9789 2940.8721 2966.5536 2971.6940 2978.6683 2981.9379 2985.7011 3018.4060 3030.8279 3034.4974 3056.6078 3072.7668 3072.9028 3078.9327 3082.6199 3090.8313 3094.6697 3101.0552 3105.4631 3125.7680 3130.9050 3569.5143 3710.7950</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="126">3.3509 3.3423 4.3392 3.1677 2.8999 3.3897 2.2446 2.2053 3.2217 3.7216 2.2073 1.3931 1.3333 1.3025 2.2192 3.6945 1.8780 2.0516 1.2303 2.4881 3.5750 2.3414 1.0411 2.7503 2.8241 3.1139 2.4054 2.5693 2.5700 3.0898 2.9869 3.0746 6.3535 2.8430 3.0481 2.7656 3.4718 1.1561 1.1444 1.5367 3.8397 1.5774 1.9705 1.9243 1.9575 1.9163 1.4115 2.0829 2.4234 1.3778 1.6451 1.8784 2.2326 2.4901 2.3448 1.9577 2.1149 2.6303 2.2487 1.8864 1.5354 1.4813 1.5278 1.1044 2.1230 1.9067 1.5073 1.3409 1.1184 1.3996 1.2294 1.3062 2.7166 1.2766 1.2806 1.6816 1.3320 1.3507 1.3290 1.4045 2.3689 1.5994 1.2333 1.2254 2.6960 1.1439 1.0750 1.0536 1.0741 1.0631 1.0588 1.0550 1.0555 1.0622 1.0686 1.0707 2.9947 6.5422 1.8217 2.1228 1.0722 1.0718 1.0702 1.0566 1.0830 1.1039 1.0614 1.0376 1.0357 1.0362 1.0865 1.0981 1.0866 1.0872 1.0987 1.0984 1.0982 1.1002 1.1002 1.1002 1.0864 1.0883 1.0956 1.0970 1.0446 1.1040</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="126">0.0007 0.0016 0.0037 0.0051 0.0079 0.0099 0.0081 0.0127 0.0326 0.0536 0.0428 0.0281 0.0323 0.0384 0.0729 0.1390 0.0901 0.1032 0.0626 0.1374 0.2376 0.1659 0.0771 0.2319 0.2866 0.3321 0.2736 0.3258 0.3284 0.4750 0.4888 0.5698 1.5285 0.8416 0.9237 0.9411 1.2052 0.4281 0.4301 0.5971 1.5549 0.6528 0.9020 0.9021 0.9643 0.9509 0.7304 1.0816 1.4291 0.8200 0.9920 1.1416 1.4078 1.6010 1.5606 1.3342 1.4728 1.8365 1.5920 1.3869 1.1506 1.1124 1.2291 0.9220 1.8081 1.6495 1.3242 1.1901 1.0750 1.3552 1.2058 1.2837 2.7333 1.3030 1.3175 1.8004 1.4463 1.4809 1.4806 1.5754 2.6694 1.8109 1.4024 1.3994 3.2489 1.4123 1.3326 1.3295 1.3567 1.3484 1.3511 1.3493 1.3560 1.3688 1.3916 1.4039 4.0636 9.6167 2.8509 3.3688 5.0869 5.1159 5.1721 5.3040 5.5186 5.7236 5.5227 5.4240 5.4261 5.4423 5.8324 5.9431 5.8952 5.9844 6.1121 6.1111 6.1336 6.1599 6.1928 6.2079 6.1553 6.1839 6.3070 6.3357 7.8418 8.9571</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="126">0.2843 0.0661 0.0828 0.1571 0.6818 2.2556 0.1567 0.2858 4.0731 0.8641 4.2999 3.7537 2.0348 1.1452 2.3830 3.0422 2.3933 14.1731 282.9804 0.1442 12.6411 0.6374 0.0322 2.7254 0.0245 9.7704 1.7990 3.9462 2.3566 9.1004 8.8921 13.0021 0.5821 15.6524 1.3971 6.9348 5.9804 6.3707 4.8957 34.8976 2.5041 32.9713 8.0556 5.2005 6.4863 2.3995 0.4767 22.4022 0.6976 0.8975 7.5981 2.4462 31.5130 74.9349 30.7904 17.2673 2.5736 22.5501 17.9800 22.8686 46.1988 6.4832 5.5567 15.2311 26.4713 0.5767 2.7723 12.6595 3.1360 4.7155 16.5001 17.8590 48.0451 30.3960 13.9248 5.5204 2.6812 1.0628 3.7651 26.9971 8.1647 5.6069 14.7992 17.1176 1.1300 10.4556 2.3263 4.2555 0.9252 9.4666 7.6548 4.1749 12.1214 8.2833 12.2545 14.8291 143.7499 5.9861 2.8266 258.8138 43.7770 123.3921 206.3256 101.8674 34.2596 67.9440 29.8606 56.6515 24.2435 30.2408 18.6665 23.3341 16.9227 20.5240 44.4044 49.0599 55.7687 34.2259 46.9122 39.1981 18.3594 34.0583 17.5084 25.3416 55.3582 16.8722</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="44">8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
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               <property>
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                        z3="0.990018"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-0.744546"
                        y3="-2.362141"
                        z3="1.63513"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-1.838846"
                        y3="-3.25361"
                        z3="2.746548"/>
                  <atom elementType="H"
                        id="a39"
                        x3="3.668213"
                        y3="1.875476"
                        z3="-0.667106"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-0.104249"
                        y3="-0.243367"
                        z3="-0.315642"/>
                  <atom elementType="H"
                        id="a41"
                        x3="4.909853"
                        y3="-0.273748"
                        z3="-0.486823"/>
                  <atom elementType="H"
                        id="a42"
                        x3="1.126478"
                        y3="-2.401299"
                        z3="-0.137282"/>
                  <atom elementType="H"
                        id="a43"
                        x3="4.81566"
                        y3="-2.746039"
                        z3="-0.242123"/>
                  <atom elementType="H"
                        id="a44"
                        x3="3.29828"
                        y3="-3.593517"
                        z3="-0.096471"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a3 a43" order="S"/>
                  <bond atomRefs2="a3 a44" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a29" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a12 a35" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a12 a34" order="S"/>
                  <bond atomRefs2="a13 a38" order="S"/>
                  <bond atomRefs2="a13 a36" order="S"/>
                  <bond atomRefs2="a13 a37" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a39" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a40" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a41" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a42" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">224.17329999999987</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C15H26N2O/c1-4-17(5-2)10-11-18-13(3)12-14-6-8-15(16)9-7-14/h6-9,13H,4-5,10-12,16H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,11,8,9,14,15,16,17,5,6,7,4,10,18,3,2,1/E:(1,2)(4,5)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,14.3,15.3/rA:44ONNCCCCCCC3CCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s1s5;s4;s2;s2;s7;s4;s8;s9;s10;s10;s14;s15;s3s16s17;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s15;s16;s17;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
