<?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-KIMIK2023</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000059496</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">27-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="1"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O" id="a1" x3="0.6410" y3="0.7139" z3="1.5335"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-0.5345"
                        y3="0.6079"
                        z3="-0.4665"/>
                  <atom elementType="N"
                        id="a3"
                        x3="2.9674"
                        y3="-0.1233"
                        z3="0.1856"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-2.4368"
                        y3="-0.7280"
                        z3="0.3724"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-3.9445"
                        y3="0.1961"
                        z3="-0.9820"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.8519"
                        y3="0.6764"
                        z3="0.1119"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-3.0875"
                        y3="-1.0683"
                        z3="-0.9710"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.8801"
                        y3="1.3018"
                        z3="-0.8502"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.6709"
                        y3="-0.5798"
                        z3="1.2800"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-4.7055"
                        y3="0.0716"
                        z3="0.3495"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.6175"
                        y3="0.6330"
                        z3="0.3084"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.8614"
                        y3="0.5467"
                        z3="-0.5396"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.5731"
                        y3="-1.5526"
                        z3="0.5839"/>
                  <atom elementType="C"
                        id="a14"
                        x3="4.2259"
                        y3="-0.2032"
                        z3="-0.6904"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.3265"
                        y3="0.6454"
                        z3="1.4655"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.2132"
                        y3="-2.3353"
                        z3="-0.6600"/>
                  <atom elementType="C"
                        id="a17"
                        x3="4.6858"
                        y3="1.1975"
                        z3="-1.0310"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-1.7134"
                        y3="-1.4615"
                        z3="0.7365"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-4.5964"
                        y3="0.3182"
                        z3="-1.8491"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.7909"
                        y3="1.2560"
                        z3="1.0406"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-3.6783"
                        y3="-1.9901"
                        z3="-0.9426"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.3758"
                        y3="-1.1162"
                        z3="-1.8015"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.4414"
                        y3="1.5308"
                        z3="-1.8284"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.3027"
                        y3="2.2273"
                        z3="-0.4449"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.4730"
                        y3="0.0291"
                        z3="2.1677"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-4.0291"
                        y3="-1.5608"
                        z3="1.6124"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-5.5778"
                        y3="-0.5827"
                        z3="0.2406"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-5.0492"
                        y3="1.0390"
                        z3="0.7293"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-0.4547"
                        y3="0.4842"
                        z3="-1.4718"/>
                  <atom elementType="H"
                        id="a30"
                        x3="2.1426"
                        y3="1.5866"
                        z3="-0.7403"/>
                  <atom elementType="H"
                        id="a31"
                        x3="1.6914"
                        y3="0.0647"
                        z3="-1.5062"/>
                  <atom elementType="H"
                        id="a32"
                        x3="1.7339"
                        y3="-1.5187"
                        z3="1.2850"/>
                  <atom elementType="H"
                        id="a33"
                        x3="3.4318"
                        y3="-2.0016"
                        z3="1.0965"/>
                  <atom elementType="H"
                        id="a34"
                        x3="3.9866"
                        y3="-0.7212"
                        z3="-1.6218"/>
                  <atom elementType="H"
                        id="a35"
                        x3="4.9945"
                        y3="-0.7584"
                        z3="-0.1416"/>
                  <atom elementType="H"
                        id="a36"
                        x3="2.7136"
                        y3="0.2964"
                        z3="2.3004"/>
                  <atom elementType="H"
                        id="a37"
                        x3="4.3678"
                        y3="0.4234"
                        z3="1.7231"/>
                  <atom elementType="H"
                        id="a38"
                        x3="3.1958"
                        y3="1.7192"
                        z3="1.3034"/>
                  <atom elementType="H"
                        id="a39"
                        x3="1.9307"
                        y3="-3.3491"
                        z3="-0.3488"/>
                  <atom elementType="H"
                        id="a40"
                        x3="1.3428"
                        y3="-1.9464"
                        z3="-1.1932"/>
                  <atom elementType="H"
                        id="a41"
                        x3="3.0397"
                        y3="-2.4726"
                        z3="-1.3595"/>
                  <atom elementType="H"
                        id="a42"
                        x3="5.6263"
                        y3="1.1269"
                        z3="-1.5908"/>
                  <atom elementType="H"
                        id="a43"
                        x3="3.9915"
                        y3="1.7282"
                        z3="-1.6880"/>
                  <atom elementType="H"
                        id="a44"
                        x3="4.8999"
                        y3="1.8212"
                        z3="-0.1598"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a29" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a33" order="S"/>
                  <bond atomRefs2="a13 a32" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a14 a34" order="S"/>
                  <bond atomRefs2="a15 a37" order="S"/>
                  <bond atomRefs2="a15 a38" order="S"/>
                  <bond atomRefs2="a15 a36" order="S"/>
                  <bond atomRefs2="a16 a39" order="S"/>
                  <bond atomRefs2="a16 a40" order="S"/>
                  <bond atomRefs2="a16 a41" order="S"/>
                  <bond atomRefs2="a17 a42" order="S"/>
                  <bond atomRefs2="a17 a43" order="S"/>
                  <bond atomRefs2="a17 a44" order="S"/>
               </bondArray>
               <formula concise="C 14 H 27 N 2 O 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">212.16259999999988</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">1</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C14H27N2O/c1-4-16(3,5-2)10-14(17)15-13-9-11-6-7-12(13)8-11/h11-13,15H,4-10H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,17,15,13,14,10,9,7,8,12,5,4,6,11,2,3,1/E:(1,2)(4,5)/CRV:14.3,16.4,17.1/rA:44O1NN4CCCCCCCC3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2s4;s4s5;s5s6;s4;s5s9;s1s2;s3s11;s3;s3;s3;s13;s14;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s2;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;/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-3425.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=000059496.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) 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">000059496</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 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 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 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 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 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 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="45">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 R45</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="45">1 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 7 7 8 8 9 9 9 10 10 11 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="45">11 6 11 29 12 13 14 15 6 7 9 18 7 8 10 19 8 20 21 22 23 24 10 25 26 27 28 12 30 31 16 32 33 17 34 35 36 37 38 39 40 41 42 43 44</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="45">1.228 1.4404 1.3886 1.016 1.4826 1.5353 1.5354 1.5356 1.5435 1.531 1.5391 1.0927 1.5275 1.5404 1.5387 1.0917 1.5408 1.0964 1.0952 1.0948 1.0963 1.0952 1.5364 1.0945 1.096 1.0958 1.0946 1.5079 1.0958 1.0934 1.5131 1.0941 1.0962 1.5131 1.0923 1.0955 1.0929 1.0954 1.0938 1.0975 1.0923 1.0914 1.0968 1.0933 1.0926</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="45">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="90">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 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="90">6 6 11 12 12 12 13 13 14 6 6 6 7 7 9 7 7 7 8 8 10 2 2 2 4 4 8 4 4 4 5 5 21 5 5 5 6 6 23 4 4 4 10 10 25 5 5 5 9 9 27 1 1 2 3 3 3 11 11 30 3 3 3 16 16 32 3 3 3 17 17 34 3 3 3 36 36 37 13 13 13 39 39 40 14 14 14 42 42 43</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="90">2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="90">11 29 29 13 14 15 14 15 15 7 9 18 9 18 18 8 10 19 10 19 19 4 8 20 8 20 20 5 21 22 21 22 22 6 23 24 23 24 24 10 25 26 25 26 26 9 27 28 27 28 28 2 12 12 11 30 31 30 31 31 16 32 33 32 33 33 17 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="90">122.264 118.3554 119.2879 110.8568 110.8481 110.8505 108.0637 108.0512 108.0533 102.428 108.4076 114.5928 101.4232 115.1233 113.5161 101.8803 101.787 115.6793 109.0132 113.5971 113.6437 111.7828 112.2657 108.3235 102.8166 111.0463 110.577 93.4849 113.1778 113.5204 113.217 113.296 109.4824 102.8963 110.4942 111.8154 112.0196 111.6807 107.9456 102.9227 112.76 110.7772 112.1535 110.0657 108.124 103.0233 110.8552 112.5835 110.0636 112.0857 108.1928 125.0154 123.2999 111.6846 111.4792 109.088 110.4377 105.0923 113.2109 107.237 109.232 109.5367 107.5447 111.1247 111.0301 108.2938 109.2309 109.3657 108.3977 108.2793 111.6332 109.909 110.2259 108.4728 109.8752 106.7815 111.0809 110.328 107.8161 113.9952 114.3197 105.2002 105.0968 109.5941 108.4178 113.0538 114.1105 105.61 106.0029 109.0564</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="90">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="142">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="142">11 11 11 29 29 29 6 6 29 29 13 13 13 14 14 14 15 15 15 12 12 12 14 14 14 15 15 15 12 12 12 13 13 13 15 15 15 12 12 12 13 13 13 14 14 14 7 7 7 9 9 9 18 18 18 6 6 6 9 9 9 18 18 18 6 6 6 7 7 7 18 18 18 8 8 8 10 10 10 19 19 19 7 7 7 10 10 10 19 19 19 7 7 7 8 8 8 19 19 19 2 2 2 4 4 4 20 20 20 4 4 4 25 25 25 26 26 26 1 1 1 2 2 2 3 3 3 32 32 32 33 33 33 3 3 3 34 34 34 35 35 35</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="142">2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="142">6 6 6 6 6 6 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="142">4 8 20 4 8 20 1 12 1 12 11 30 31 11 30 31 11 30 31 16 32 33 16 32 33 16 32 33 17 34 35 17 34 35 17 34 35 36 37 38 36 37 38 36 37 38 2 8 20 2 8 20 2 8 20 5 21 22 5 21 22 5 21 22 10 25 26 10 25 26 10 25 26 4 21 22 4 21 22 4 21 22 6 23 24 6 23 24 6 23 24 9 27 28 9 27 28 9 27 28 5 23 24 5 23 24 5 23 24 5 27 28 5 27 28 5 27 28 3 30 31 3 30 31 39 40 41 39 40 41 39 40 41 42 43 44 42 43 44 42 43 44</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="142">-92.814 152.2405 29.8518 83.6581 -31.2874 -153.6761 -0.0072 179.9353 -176.4476 3.4949 59.9958 175.6064 -66.775 -179.9938 -64.3831 53.2354 -60.0005 55.6102 173.2287 58.3431 -63.582 178.9341 -63.3153 174.7596 57.2757 179.9963 58.0712 -59.4126 61.6553 -56.6857 -176.5072 -176.6809 64.978 -54.8435 -59.994 -178.3351 61.8435 88.4692 -154.9478 -34.2685 -33.188 83.3951 -155.9257 -149.883 -33.3 87.3793 -86.5823 34.0402 152.3182 166.7342 -72.6433 45.6347 38.7973 159.4197 -82.3023 -55.3038 -172.4133 61.9943 56.6844 -60.4251 173.9825 179.6651 62.5555 -63.0369 70.8465 -50.2058 -171.5369 -36.5298 -157.5821 81.0867 -160.6067 78.341 -42.9902 56.3802 173.4569 -61.1053 -56.2006 60.876 -173.6862 -179.9058 -62.8292 62.6086 -37.0979 82.6505 -157.0898 69.9567 -170.2949 -50.0352 -162.2061 -42.4577 77.802 35.2204 -82.4849 156.1625 -71.8978 170.397 49.0443 160.2913 42.586 -78.7666 122.0657 3.3783 -117.8495 1.7754 -116.9119 121.8603 -116.832 124.4807 3.2529 0.8541 119.1152 -120.4268 122.3194 -119.4195 1.0385 -117.2635 0.9976 121.4556 30.0047 -88.0359 155.247 -149.939 92.0205 -24.6966 -179.7049 -63.3133 63.843 -58.7422 57.6494 -175.1943 61.8591 178.2507 -54.593 175.7188 -67.5407 57.8549 -65.2631 51.4774 176.873 55.8548 172.5953 -62.0091</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="142">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">264</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= 12246 NPrTT= 60469 LenC2= 11089 LenP2D= 35559.</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= 224 RedAO= T EigKep= 1.10D-03 NBF= 224</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224</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 12 out of a maximum of 264</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">0.00113 0.00220 0.00315 0.00338 0.00427 0.00565 0.00628 0.00669 0.00746 0.01019 0.01394 0.01645 0.01867 0.02153 0.02543 0.02815 0.03278 0.03296 0.03514 0.03662 0.04133 0.04268 0.04353 0.04438 0.04469 0.04854 0.04882 0.04957 0.05152 0.05171 0.05179 0.05200 0.05265 0.05321 0.05562 0.05580 0.05632 0.05738 0.05761 0.05863 0.05889 0.05994 0.06028 0.06213 0.06545 0.06769 0.06788 0.06854 0.07276 0.07334 0.07791 0.08827 0.08966 0.09046 0.09430 0.09814 0.10391 0.11328 0.12433 0.12510 0.12948 0.13165 0.14570 0.15379 0.15698 0.15827 0.15883 0.15976 0.16008 0.16012 0.16097 0.16141 0.16303 0.16720 0.17113 0.21870 0.23584 0.24097 0.24315 0.24556 0.24874 0.25559 0.25646 0.25893 0.26401 0.28009 0.28452 0.28874 0.28980 0.29680 0.30314 0.30869 0.31592 0.32506 0.33497 0.33957 0.34001 0.34077 0.34097 0.34104 0.34124 0.34144 0.34167 0.34199 0.34217 0.34231 0.34259 0.34275 0.34285 0.34314 0.34348 0.34400 0.34454 0.34463 0.34498 0.34582 0.34638 0.34699 0.34790 0.34863 0.35842 0.38674 0.44985 0.46045 0.47944 0.85837</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.91304327D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00220964 0.00000207 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000123 0.00000011 0.00000011</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="277">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 R45 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 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142</array>
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                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000073 0.000015 0.008157 0.002210</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">-6.017541e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="45">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 R45</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="45">1 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 7 7 8 8 9 9 9 10 10 11 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="45">11 6 11 29 12 13 14 15 6 7 9 18 7 8 10 19 8 20 21 22 23 24 10 25 26 27 28 12 30 31 16 32 33 17 34 35 36 37 38 39 40 41 42 43 44</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="45">1.2726 1.4879 1.3666 1.024 1.5346 1.5637 1.5559 1.5341 1.5659 1.556 1.5593 1.1018 1.5568 1.5591 1.5584 1.101 1.571 1.1031 1.1033 1.1069 1.1087 1.1027 1.5741 1.1048 1.1038 1.1038 1.1042 1.5517 1.1033 1.1031 1.5322 1.1005 1.104 1.533 1.1025 1.1039 1.0995 1.101 1.0994 1.1043 1.1031 1.103 1.1043 1.1025 1.1025</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="45">-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="90">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 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="90">6 6 11 12 12 12 13 13 14 6 6 6 7 7 9 7 7 7 8 8 10 2 2 2 4 4 8 4 4 4 5 5 21 5 5 5 6 6 23 4 4 4 10 10 25 5 5 5 9 9 27 1 1 2 3 3 3 11 11 30 3 3 3 16 16 32 3 3 3 17 17 34 3 3 3 36 36 37 13 13 13 39 39 40 14 14 14 42 42 43</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="90">2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="90">11 29 29 13 14 15 14 15 15 7 9 18 9 18 18 8 10 19 10 19 19 4 8 20 8 20 20 5 21 22 21 22 22 6 23 24 23 24 24 10 25 26 25 26 26 9 27 28 27 28 28 2 12 12 11 30 31 30 31 31 16 32 33 32 33 33 17 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="90">122.3393 117.376 120.2847 112.0251 109.2929 110.0887 108.3528 107.3987 109.6334 102.0565 106.718 113.171 101.7725 117.6196 114.0393 101.4743 101.6447 116.4499 108.3461 113.4353 114.1132 112.9905 111.2096 106.2205 102.9686 110.4295 113.1885 94.3848 112.8812 114.1251 113.1144 113.4493 108.4951 103.3823 110.6668 112.6072 111.1481 112.0037 107.1006 103.3117 112.0175 110.185 112.8476 111.2769 107.2414 102.9961 110.7068 111.9185 111.2359 112.6244 107.4017 123.8214 122.0371 114.0835 113.7832 106.758 107.3834 108.9724 111.3302 108.3929 115.2391 105.3785 104.8845 110.742 111.162 109.0446 115.8584 106.272 105.1026 110.4305 110.5839 108.1926 107.6837 108.3834 109.3593 111.1306 110.22 109.9998 107.2434 112.6463 113.9256 106.5257 106.6772 109.3574 107.4363 113.1464 113.2915 106.6677 106.7551 109.1177</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="90">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="141">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="141">11 11 11 29 29 29 6 6 29 29 13 13 13 14 14 14 15 15 15 12 12 12 14 14 14 15 15 15 12 12 12 13 13 13 15 15 15 12 12 12 13 13 13 14 14 14 7 7 7 9 9 9 18 18 18 6 6 6 9 9 9 18 18 18 6 6 6 7 7 7 18 18 18 8 8 8 10 10 10 19 19 19 7 7 7 10 10 10 19 19 19 7 7 7 8 8 8 19 19 19 2 2 2 4 4 4 20 20 20 4 4 4 25 25 25 26 26 26 1 1 1 2 2 2 3 3 3 32 32 32 33 33 33 3 3 3 34 34 34 35 35</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="141">2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="141">6 6 6 6 6 6 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="141">4 8 20 4 8 20 1 12 1 12 11 30 31 11 30 31 11 30 31 16 32 33 16 32 33 16 32 33 17 34 35 17 34 35 17 34 35 36 37 38 36 37 38 36 37 38 2 8 20 2 8 20 2 8 20 5 21 22 5 21 22 5 21 22 10 25 26 10 25 26 10 25 26 4 21 22 4 21 22 4 21 22 6 23 24 6 23 24 6 23 24 9 27 28 9 27 28 9 27 28 5 23 24 5 23 24 5 23 24 5 27 28 5 27 28 5 27 28 3 30 31 3 30 31 39 40 41 39 40 41 39 40 41 42 43 44 42 43 44 42 43</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="141">-89.7005 155.0766 31.5192 90.335 -24.8879 -148.4453 1.8469 -175.4275 -178.1896 4.5359 49.318 169.5661 -74.3576 169.4157 -70.3362 45.7401 -70.1149 50.1332 166.2095 50.7372 -71.6564 173.3021 -69.9074 167.6991 52.6576 171.7376 49.3441 -65.6974 56.3579 -66.7058 178.734 178.6847 55.621 -58.9392 -64.3895 172.5468 57.9866 59.6565 179.9666 -60.1143 -62.5556 57.7545 177.6736 179.9204 -59.7694 60.1497 -86.2758 33.7897 154.9185 167.3452 -72.5893 48.5395 41.1019 161.1674 -77.7038 -54.9519 -172.3202 63.189 55.2289 -62.1394 173.3698 -179.4135 63.2182 -61.2726 72.1498 -49.5905 -168.885 -34.4317 -156.172 84.5335 -162.1295 76.1302 -43.1643 55.8514 173.0277 -62.84 -55.8492 61.3271 -174.5406 179.5107 -63.313 60.8193 -36.3458 82.7385 -157.4265 70.1712 -170.7445 -50.9095 -162.0323 -42.948 76.887 35.8205 -83.1686 157.0474 -70.5785 170.4324 50.6484 162.0128 43.0237 -76.7603 122.8533 4.1019 -115.6586 1.5686 -117.1829 123.0567 -117.6615 123.5871 3.8266 -0.8428 117.7775 -121.5883 120.3373 -121.0424 -0.4081 -119.0496 -0.4293 120.205 24.2438 -94.7488 145.75 -158.4272 82.5801 -36.921 178.9128 -64.2019 61.1093 -61.6136 55.2717 -179.417 59.7692 176.6545 -58.0343 177.9949 -64.5394 60.3376 -61.1533 56.3124 -178.8106 58.5683 176.0341</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="141">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="1"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O" id="a1" x3="0.6410" y3="0.7139" z3="1.5335">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-0.5345"
                                 y3="0.6079"
                                 z3="-0.4665">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="2.9674"
                                 y3="-0.1233"
                                 z3="0.1856">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-2.4368"
                                 y3="-0.7280"
                                 z3="0.3724">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-3.9445"
                                 y3="0.1961"
                                 z3="-0.9820">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.8519"
                                 y3="0.6764"
                                 z3="0.1119">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-3.0875"
                                 y3="-1.0683"
                                 z3="-0.9710">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.8801"
                                 y3="1.3018"
                                 z3="-0.8502">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.6709"
                                 y3="-0.5798"
                                 z3="1.2800">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-4.7055"
                                 y3="0.0716"
                                 z3="0.3495">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.6175"
                                 y3="0.6330"
                                 z3="0.3084">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.8614"
                                 y3="0.5467"
                                 z3="-0.5396">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.5731"
                                 y3="-1.5526"
                                 z3="0.5839">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.2259"
                                 y3="-0.2032"
                                 z3="-0.6904">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.3265"
                                 y3="0.6454"
                                 z3="1.4655">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.2132"
                                 y3="-2.3353"
                                 z3="-0.6600">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.6858"
                                 y3="1.1975"
                                 z3="-1.0310">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.7134"
                                 y3="-1.4615"
                                 z3="0.7365">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-4.5964"
                                 y3="0.3182"
                                 z3="-1.8491">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.7909"
                                 y3="1.2560"
                                 z3="1.0406">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.6783"
                                 y3="-1.9901"
                                 z3="-0.9426">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.3758"
                                 y3="-1.1162"
                                 z3="-1.8015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.4414"
                                 y3="1.5308"
                                 z3="-1.8284">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.3027"
                                 y3="2.2273"
                                 z3="-0.4449">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.4730"
                                 y3="0.0291"
                                 z3="2.1677">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.0291"
                                 y3="-1.5608"
                                 z3="1.6124">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-5.5778"
                                 y3="-0.5827"
                                 z3="0.2406">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-5.0492"
                                 y3="1.0390"
                                 z3="0.7293">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-0.4547"
                                 y3="0.4842"
                                 z3="-1.4718">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.1426"
                                 y3="1.5866"
                                 z3="-0.7403">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="1.6914"
                                 y3="0.0647"
                                 z3="-1.5062">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="1.7339"
                                 y3="-1.5187"
                                 z3="1.2850">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="3.4318"
                                 y3="-2.0016"
                                 z3="1.0965">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.9866"
                                 y3="-0.7212"
                                 z3="-1.6218">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="4.9945"
                                 y3="-0.7584"
                                 z3="-0.1416">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="2.7136"
                                 y3="0.2964"
                                 z3="2.3004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="4.3678"
                                 y3="0.4234"
                                 z3="1.7231">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="3.1958"
                                 y3="1.7192"
                                 z3="1.3034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="1.9307"
                                 y3="-3.3491"
                                 z3="-0.3488">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="1.3428"
                                 y3="-1.9464"
                                 z3="-1.1932">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="3.0397"
                                 y3="-2.4726"
                                 z3="-1.3595">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="5.6263"
                                 y3="1.1269"
                                 z3="-1.5908">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="3.9915"
                                 y3="1.7282"
                                 z3="-1.6880">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="4.8999"
                                 y3="1.8212"
                                 z3="-0.1598">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a29" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                           <bond atomRefs2="a15 a37" order="S"/>
                           <bond atomRefs2="a15 a38" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a16 a39" order="S"/>
                           <bond atomRefs2="a16 a40" order="S"/>
                           <bond atomRefs2="a16 a41" order="S"/>
                           <bond atomRefs2="a17 a42" order="S"/>
                           <bond atomRefs2="a17 a43" order="S"/>
                           <bond atomRefs2="a17 a44" order="S"/>
                        </bondArray>
                        <formula concise="C 14 H 27 N 2 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">212.16259999999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H27N2O/c1-4-16(3,5-2)10-14(17)15-13-9-11-6-7-12(13)8-11/h11-13,15H,4-10H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,17,15,13,14,10,9,7,8,12,5,4,6,11,2,3,1/E:(1,2)(4,5)/CRV:14.3,16.4,17.1/rA:44O1NN4CCCCCCCC3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2s4;s4s5;s5s6;s4;s5s9;s1s2;s3s11;s3;s3;s3;s13;s14;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s2;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="990">0.000000 2.322291 0.000000 2.816003 3.636371 0.000000 3.591668 2.471260 5.441134 0.000000 5.255727 3.473243 7.017098 2.227447 0.000000 2.870001 1.440410 4.885755 1.543473 2.409622 0.000000 4.832232 3.095477 6.236390 1.530993 1.527507 2.396530 0.000000 4.292528 2.475997 6.107131 2.410675 1.540419 1.540765 2.382222 0.000000 4.508925 3.781256 6.743377 1.539059 2.406974 2.500251 2.376129 2.950175 0.000000 5.513571 4.283773 7.677125 2.405594 1.538673 2.926648 2.379289 2.506942 1.536408 0.000000 1.227993 1.388598 2.471659 3.344423 4.761077 2.477586 4.272974 3.744710 4.561279 5.352680 0.000000 2.411447 2.397796 1.482583 4.575055 5.833276 3.772250 5.223595 4.811286 5.931803 6.643824 1.507925 0.000000 3.125983 3.927885 1.535257 5.081712 6.927417 4.977133 5.890217 6.319939 6.357549 7.461299 2.945695 2.485122 0.000000 4.317211 4.834193 1.535442 6.767313 8.185347 6.193306 7.369732 7.265383 8.147623 8.995933 3.836324 2.485146 2.485250 0.000000 2.687234 4.317563 1.535577 6.024676 7.685022 5.352478 7.071965 6.656967 7.106274 8.129436 2.945796 2.485294 2.485163 2.485346 0.000000 4.071962 4.031095 2.485317 5.027103 6.665504 5.117734 5.458885 6.261500 6.439566 7.394638 3.506403 2.905888 1.513088 2.932190 3.826455 0.000000 4.813620 5.283732 2.485463 7.510560 8.688342 6.657273 8.097014 7.568779 8.850647 9.558763 4.320152 2.939770 3.825500 1.513102 2.895690 4.328056 0.000000 3.303146 2.668226 4.899404 1.092657 3.267826 2.231574 2.226727 3.393322 2.214632 3.384203 3.162799 4.294240 4.290183 6.236557 5.510995 4.258160 7.151510 0.000000 6.247313 4.300528 7.845126 3.270087 1.091670 3.392066 2.229399 2.216068 3.384409 2.215075 5.651430 6.593192 7.798789 8.913328 8.594532 7.404436 9.359578 4.261965 0.000000 2.539874 2.066380 5.027416 2.190875 3.138836 1.096422 3.336177 2.182562 2.638536 3.221074 2.593190 4.042207 5.209732 6.428647 5.171185 5.641125 6.800191 2.735560 4.135295 0.000000 5.665601 4.106063 6.994505 2.205322 2.202700 3.399695 1.095247 3.388549 2.632290 2.641073 5.186478 6.106230 6.449931 8.107589 7.862063 5.908367 8.951356 2.638110 2.644409 4.246472 0.000000 4.855159 2.853968 5.786554 2.209131 2.203300 2.673759 1.094779 2.646888 3.385358 3.386026 4.058476 4.723504 5.511097 6.756519 6.803877 4.883457 7.470815 2.645647 2.644018 3.747929 1.788272 0.000000 4.633669 2.518488 6.003945 3.153683 2.181084 2.200517 2.812099 1.096255 3.953284 3.463908 3.837816 4.598211 6.361742 6.982456 6.700924 6.162564 7.179409 4.007812 2.472823 2.954628 3.835531 2.647949 0.000000 4.664463 3.207157 6.725846 3.186151 2.196852 2.195481 3.344260 1.095175 3.315217 2.691832 4.298514 5.431511 7.061947 7.915012 7.078017 7.161616 8.075898 4.186744 2.700019 2.331453 4.263243 3.725386 1.772293 0.000000 4.218549 3.988584 6.740230 2.206811 3.189171 2.696901 3.347288 3.328516 1.094502 2.196978 4.533639 6.004432 6.447133 8.215580 6.863389 6.776367 8.840976 2.714114 4.180944 2.367509 3.713931 4.274355 4.391824 3.418591 0.000000 5.195221 4.608396 7.283761 2.183249 3.134448 3.463634 2.793407 3.947034 1.095974 2.171903 5.301327 6.615939 6.681835 8.677038 7.680739 6.688046 9.515528 2.477807 3.979253 3.642919 2.614457 3.819134 4.890592 4.371481 1.773524 0.000000 6.482764 5.229952 8.557717 3.147120 2.183792 3.935000 2.811650 3.466810 2.171780 1.095844 6.313815 7.564784 8.215579 9.855116 9.071668 8.036316 10.494168 3.993970 2.478228 4.285024 2.643641 3.835049 4.310992 3.679958 2.918595 2.288446 0.000000 5.755936 4.690235 8.118647 3.174004 2.204402 3.276490 3.343651 2.696086 2.196246 1.094642 5.696796 7.043356 8.052142 9.464993 8.417200 8.127639 9.894140 4.168946 2.715277 3.280322 3.721567 4.265783 3.685691 2.416829 2.360784 2.929066 1.774305 0.000000 3.207047 1.016021 3.850558 2.966348 3.535762 2.120664 3.097207 2.633899 4.364452 4.642916 2.083475 2.497443 4.188321 4.794906 4.790740 3.965639 5.208439 3.201041 4.162162 2.948433 4.098025 2.522024 2.273656 3.493426 4.750075 5.144964 5.506064 5.124654 0.000000 2.861219 2.863509 2.112189 5.250369 6.248575 4.184584 5.869895 5.031968 6.524698 7.097842 2.082079 1.095786 3.434154 2.747001 2.674515 3.923357 2.589164 5.132308 6.946395 4.330511 6.834953 5.370960 4.711702 5.490815 6.512851 7.316502 8.079146 7.360814 2.914849 0.000000 3.280941 2.516083 2.127371 4.604297 5.661751 3.943019 4.940447 4.781147 6.077216 6.660631 2.183804 1.093407 2.785960 2.676003 3.441187 2.597755 3.236585 4.353350 6.302243 4.475690 5.776982 4.245450 4.396965 5.544748 6.337968 6.715060 7.504113 7.168152 2.186986 1.762488 0.000000 2.498136 3.568728 2.162717 4.341979 6.350122 4.364927 5.342124 5.814060 5.485747 6.698514 2.613410 2.758858 1.094051 3.441338 2.693006 2.163236 4.631988 3.491132 7.298595 4.492539 5.871655 5.155397 6.035382 6.510945 5.503331 5.772446 7.444987 7.270562 4.049880 3.729848 3.209324 0.000000 3.918351 4.998399 2.138555 6.048706 7.972443 6.004882 6.902672 7.385267 7.245932 8.430410 3.934781 3.411277 1.096232 2.656661 2.674670 2.163708 4.041412 5.185980 8.860588 6.155622 7.396728 6.550615 7.451669 8.100185 7.276502 7.491694 9.160717 9.017064 5.280175 4.232145 3.751351 1.775272 0.000000 4.817517 4.851966 2.159386 6.725842 8.009565 6.248767 7.112448 7.199963 8.190100 8.948025 4.112221 2.700963 2.748512 1.092289 3.440167 2.583665 2.125873 6.212859 8.648694 6.661621 7.798853 6.377182 6.814204 7.950638 8.400529 8.684263 9.745022 9.501140 4.604415 3.082745 2.428774 3.762997 3.055549 0.000000 4.891481 5.704575 2.149313 7.449117 9.029012 6.999722 8.130355 8.170426 8.783052 9.747824 4.614826 3.417310 2.649581 1.095525 2.708440 3.238979 2.170685 6.801568 9.801020 7.176145 8.796371 7.563373 7.961051 8.823260 8.812013 9.227444 10.580665 10.240362 5.745195 3.740428 3.667437 3.639335 2.349568 1.791156 0.000000 2.249025 4.278191 2.170931 5.594032 7.423914 5.077177 6.798325 6.498199 6.524629 7.674607 2.911185 2.975650 2.526839 3.388442 1.092934 3.992520 3.974894 5.013414 8.405648 4.774772 7.523398 6.687527 6.718985 6.889188 6.193794 7.027556 8.588533 7.954928 4.929796 3.352091 3.948263 2.299008 2.691838 4.247316 3.504065 0.000000 3.742910 5.372237 2.150327 7.032261 8.744345 6.429980 8.066278 7.741157 8.113165 9.183426 4.013734 3.378913 2.902292 2.497548 1.095421 4.234607 2.878441 6.442610 9.650314 6.252089 8.813096 7.763331 7.759168 8.172567 7.863287 8.628861 10.105692 9.489283 5.785118 3.517512 4.209532 3.301683 2.673827 3.555809 2.294888 1.756639 0.000000 2.755100 4.275824 2.167129 6.211419 7.650279 5.290215 7.240367 6.459781 7.241375 8.127426 2.969425 2.559693 3.407361 2.954990 1.093803 4.610793 2.818101 5.876944 8.521704 5.015057 8.127526 6.980159 6.451487 6.748720 6.933711 7.940596 9.132598 8.292906 4.749012 2.302938 3.590883 3.552673 3.734013 3.890721 3.385535 1.803021 1.796894 0.000000 4.659866 4.663573 3.430177 5.144449 6.891107 5.543010 5.547208 6.710147 6.457549 7.498531 4.244234 3.901085 2.123681 3.909133 4.603908 1.097471 5.359808 4.245041 7.635642 6.081750 5.801755 5.063805 6.716986 7.648134 6.851641 6.524074 8.023586 8.314850 4.652467 4.955735 3.612599 2.461381 2.481522 3.571150 4.017652 4.573933 4.946108 5.478860 0.000000 3.873579 3.252199 2.804302 4.268604 5.708805 4.334567 4.521945 5.338664 5.755128 6.560044 3.071509 2.629009 2.196998 3.406438 4.209653 1.092310 4.591957 3.646811 6.390048 5.006526 5.027540 3.858400 5.178279 6.289705 6.195981 6.072676 7.197928 7.312064 3.035859 3.650601 2.064949 2.545066 3.099951 2.945249 3.981472 4.372012 4.824042 4.806583 1.739599 0.000000 4.927169 4.802274 2.812787 6.002929 7.486222 6.000747 6.298061 7.039142 7.455321 8.329571 4.277113 3.343172 2.200209 2.646685 4.217203 1.091446 4.035739 5.292211 8.144832 6.557258 6.748195 5.600252 6.803641 7.946798 7.817602 7.722144 8.966234 9.062269 4.578876 4.203011 2.877034 3.099745 2.531308 2.008189 2.871063 4.600931 4.433180 4.968560 1.737713 1.784380 0.000000 5.897884 6.284017 3.433416 8.503434 9.635208 7.682813 9.007406 8.540370 9.878879 10.565250 5.379496 3.951724 4.607719 2.130964 3.855112 4.949997 1.096768 8.123259 10.257890 7.871200 9.834197 8.313212 8.081298 9.069234 9.905996 10.521928 11.480793 10.925058 6.116027 3.615362 4.076624 5.515451 4.671715 2.470840 2.460428 4.931023 3.613955 3.825512 5.935874 5.286930 4.438513 0.000000 4.757386 4.819939 2.826165 7.183398 8.113314 6.204131 7.645047 6.935605 8.535119 9.084797 4.070498 2.692971 4.235214 2.186425 3.399889 4.553149 1.093318 6.971246 8.704371 6.411270 8.556121 6.974669 6.437459 7.416182 8.571588 9.275785 10.031513 9.383634 4.622010 2.082455 2.844423 4.947509 4.688082 2.450299 3.095245 4.426106 3.671472 3.095431 5.640862 4.556657 4.319787 1.744586 0.000000 4.715041 5.576636 2.763139 7.785167 9.029971 6.853553 8.532632 7.827824 9.016454 9.776717 4.468778 3.316788 4.165287 2.198638 2.549450 4.974440 1.092625 7.437420 9.761786 6.821086 9.419358 8.016190 7.534139 8.217594 8.873237 9.711110 10.757381 10.019328 5.672799 2.827494 3.897763 4.823477 4.283387 3.071703 2.581398 3.627328 2.404639 2.248403 5.965222 5.283530 4.830770 1.748562 1.780234 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
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                            size="224">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  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|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="224">1.13244 0.85922 0.96941 0.85155 1.31630 1.04168 1.05459 0.42536 0.37918 0.18691 1.15918 0.83100 0.82783 0.72981 0.97824 1.15028 0.98187 0.11493 0.49039 0.13705 1.15944 0.83081 0.83168 0.76397 0.99655 1.00619 1.00069 0.15355 0.15209 0.15427 1.17433 0.81402 0.72866 0.55864 0.89544 0.86023 0.86945 0.13398 0.10641 0.02707 1.17432 0.81412 0.72805 0.55118 0.88020 0.84033 0.90614 0.05763 0.00458 0.15341 1.17430 0.81407 0.73408 0.55467 0.77839 0.91572 0.92591 -0.03646 0.06307 0.11773 1.17427 0.81415 0.72485 0.62142 0.89116 0.90674 0.88036 0.22216 0.16440 0.13606 1.17426 0.81414 0.72424 0.63859 0.87752 0.91281 0.89006 0.14776 0.17310 0.21596 1.17425 0.81421 0.72390 0.62345 0.85309 0.92515 0.90055 0.08916 0.25203 0.13994 1.17426 0.81423 0.72430 0.61880 0.90069 0.92620 0.85133 0.15253 0.23770 0.07879 1.17441 0.81404 0.78440 0.20546 0.89028 0.76995 0.87362 0.07712 0.14292 0.02661 1.17419 0.81402 0.72969 0.68891 0.83851 0.93833 0.91106 0.09104 0.24512 0.15730 1.17434 0.81409 0.73870 0.63009 0.97527 0.72176 0.93385 0.20420 0.02421 0.10361 1.17435 0.81409 0.74069 0.61281 0.78501 0.94571 0.89784 0.09150 0.08952 0.17580 1.17429 0.81417 0.74106 0.70879 0.97080 0.91380 0.79061 0.18675 0.17819 0.10794 1.17413 0.81435 0.72156 0.70118 0.94011 0.92898 0.88748 0.20477 0.21449 0.14384 1.17413 0.81435 0.72070 0.71119 0.94209 0.86755 0.94689 0.22319 0.11501 0.21317 0.52324 0.22467 0.52209 0.21388 0.51738 0.20255 0.51660 0.22367 0.52187 0.26889 0.51940 0.24484 0.51731 0.24070 0.51922 0.25446 0.51830 0.23385 0.51898 0.22773 0.51923 0.25821 0.49858 0.19520 0.50968 0.18184 0.51451 0.20558 0.51103 0.18325 0.51411 0.22306 0.51696 0.21638 0.51410 0.20768 0.50412 0.18224 0.51345 0.22914 0.51116 0.21521 0.50578 0.21682 0.51521 0.24127 0.51513 0.23476 0.50625 0.22037 0.51464 0.23867 0.51402 0.21809</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">10.3156 -1.1665 -2.8334</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">10.7611</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-40.4794 -93.5277 -98.3050</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-1.8942 -1.2137 -2.5365</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">36.9579 -16.0903 -20.8676 -1.8942 -1.2137 -2.5365</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">144.7144 -5.3016 -1.8611 13.3787 0.9096 0.9561 12.2982 0.8185 4.1152 -2.3114</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4964.6061 -764.5251 -654.1921 38.0728 -25.4162 -24.4107 1.1128 26.3105 -6.1439 -1038.9301 -1028.3046 -242.7680 -5.3404 0.2563 -7.1379</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="1"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="0.554449"
                                 y3="0.261768"
                                 z3="1.611201">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-0.553361"
                                 y3="0.593214"
                                 z3="-0.410161">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="3.100988"
                                 y3="-0.077003"
                                 z3="0.2432">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-2.552694"
                                 y3="-0.835346"
                                 z3="0.258758">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-4.038815"
                                 y3="0.322045"
                                 z3="-1.032383">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.919603"
                                 y3="0.594595"
                                 z3="0.179015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-3.19904"
                                 y3="-0.983596"
                                 z3="-1.148904">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.931083"
                                 y3="1.377625"
                                 z3="-0.733043">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.808988"
                                 y3="-0.719212"
                                 z3="1.175036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-4.839135"
                                 y3="0.065226"
                                 z3="0.279955">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.571201"
                                 y3="0.444396"
                                 z3="0.351878">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.897134"
                                 y3="0.583256"
                                 z3="-0.442179">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.788867"
                                 y3="-1.541603"
                                 z3="0.693533">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.300051"
                                 y3="-0.114128"
                                 z3="-0.74766">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.492973"
                                 y3="0.714835"
                                 z3="1.497288">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.186146"
                                 y3="-2.443464"
                                 z3="-0.388641">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.732642"
                                 y3="1.238641"
                                 z3="-1.324805">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.835917"
                                 y3="-1.609761"
                                 z3="0.57585">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-4.666903"
                                 y3="0.58015"
                                 z3="-1.899073">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.819457"
                                 y3="1.028182"
                                 z3="1.188371">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.819748"
                                 y3="-1.890888"
                                 z3="-1.242541">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.47289"
                                 y3="-0.967193"
                                 z3="-1.984161">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.446121"
                                 y3="1.71294"
                                 z3="-1.671993">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.326884"
                                 y3="2.277366"
                                 z3="-0.233281">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.583015"
                                 y3="-0.200496"
                                 z3="2.123928">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.186302"
                                 y3="-1.723887"
                                 z3="1.433189">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-5.737111"
                                 y3="-0.543696"
                                 z3="0.076662">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-5.177424"
                                 y3="1.006693"
                                 z3="0.747374">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-0.477963"
                                 y3="0.710003"
                                 z3="-1.424659">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.14025"
                                 y3="1.654054"
                                 z3="-0.549942">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="1.809338"
                                 y3="0.143151"
                                 z3="-1.44984">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="2.101184"
                                 y3="-1.444173"
                                 z3="1.547197">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="3.754109"
                                 y3="-1.939834"
                                 z3="1.052128">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.0100"
                                 y3="-0.803194"
                                 z3="-1.557922">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="5.127003"
                                 y3="-0.576774"
                                 z3="-0.181274">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="2.625237"
                                 y3="0.722098"
                                 z3="2.172482">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="4.356421"
                                 y3="0.217827"
                                 z3="1.965971">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="3.760231"
                                 y3="1.742082"
                                 z3="1.210946">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="2.038604"
                                 y3="-3.441082"
                                 z3="0.061421">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="1.19258"
                                 y3="-2.099979"
                                 z3="-0.72292">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="2.838352"
                                 y3="-2.585662"
                                 z3="-1.266758">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="5.607116"
                                 y3="1.056915"
                                 z3="-1.974267">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="3.96058"
                                 y3="1.706695"
                                 z3="-1.957611">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="5.053298"
                                 y3="1.958913"
                                 z3="-0.554169">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a29" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                           <bond atomRefs2="a15 a37" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a15 a38" order="S"/>
                           <bond atomRefs2="a16 a39" order="S"/>
                           <bond atomRefs2="a16 a40" order="S"/>
                           <bond atomRefs2="a16 a41" order="S"/>
                           <bond atomRefs2="a17 a42" order="S"/>
                           <bond atomRefs2="a17 a43" order="S"/>
                           <bond atomRefs2="a17 a44" order="S"/>
                        </bondArray>
                        <formula concise="C 14 H 27 N 2 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">212.16259999999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H27N2O/c1-4-16(3,5-2)10-14(17)15-13-9-11-6-7-12(13)8-11/h11-13,15H,4-10H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,17,15,13,14,10,9,7,8,12,5,4,6,11,2,3,1/E:(1,2)(4,5)/CRV:14.3,16.4,17.1/rA:44O1NN4CCCCCCCC3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2s4;s4s5;s5s6;s4;s5s9;s1s2;s3s11;s3;s3;s3;s13;s14;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s2;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="990">0.000000 2.328734 0.000000 2.910508 3.772312 0.000000 3.561895 2.546678 5.704336 0.000000 5.300023 3.550927 7.263824 2.283671 0.000000 2.877997 1.487867 5.065718 1.565852 2.456181 0.000000 4.822633 3.167284 6.515383 1.556037 1.556759 2.427141 0.000000 4.346211 2.524503 6.281312 2.454401 1.559142 1.571011 2.412489 0.000000 4.493567 3.851548 7.002037 1.559271 2.451476 2.507572 2.417154 2.967862 0.000000 5.558920 4.372973 7.941482 2.457497 1.558428 2.968853 2.414866 2.527690 1.574076 0.000000 1.272608 1.366561 2.585244 3.377149 4.814914 2.501310 4.301886 3.783380 4.606260 5.424084 0.000000 2.474374 2.450724 1.534585 4.722787 5.970935 3.866975 5.378240 4.901765 6.072202 6.794641 1.551742 0.000000 3.014446 4.116560 1.563737 5.405562 7.284862 5.195937 6.289751 6.578361 6.666323 7.806366 2.996491 2.569057 0.000000 4.442416 4.916283 1.555935 6.963702 8.355118 6.328121 7.559982 7.383416 8.355801 9.198526 3.927499 2.520650 2.529506 0.000000 2.975428 4.475039 1.534079 6.362949 7.954958 5.572099 7.393919 6.832435 7.448421 8.445586 3.149897 2.515064 2.496658 2.525540 0.000000 3.738995 4.089838 2.614631 5.045966 6.841972 5.138989 5.631113 6.395730 6.431156 7.489668 3.390597 3.040958 1.532229 3.165958 3.903765 0.000000 5.199203 5.403237 2.617604 7.738554 8.824065 6.850448 8.238983 7.687794 9.112729 9.776046 4.556279 3.041162 3.947367 1.533041 3.126557 4.573722 0.000000 3.207557 2.733179 5.180062 1.101833 3.342312 2.241354 2.285818 3.440504 2.246133 3.451442 3.172372 4.447626 4.626783 6.452806 5.886414 4.219277 7.407554 0.000000 6.299675 4.374730 8.084635 3.336127 1.101029 3.444752 2.272153 2.238004 3.445940 2.245656 5.702889 6.723774 8.173857 9.067196 8.839513 7.641199 9.440066 4.351487 0.000000 2.530140 2.085067 5.130845 2.207840 3.218063 1.103099 3.378366 2.247143 2.647980 3.297114 2.599188 4.082855 5.299558 6.519315 5.330622 5.530294 7.020709 2.708173 4.223860 0.000000 5.649015 4.187232 7.307134 2.230133 2.233659 3.436423 1.103280 3.425273 2.686563 2.680210 5.222659 6.280503 6.895228 8.326639 8.232397 6.091408 9.107365 2.705765 2.693462 4.293189 0.000000 4.858163 2.932054 6.068088 2.248207 2.240567 2.724819 1.106895 2.696926 3.439066 3.433836 4.088539 4.886584 5.931785 6.937534 7.109235 5.141174 7.564400 2.715195 2.686114 3.804400 1.793667 0.000000 4.678535 2.535458 6.135330 3.198893 2.209155 2.225792 2.848125 1.108716 3.984764 3.500226 3.848310 4.653224 6.602489 7.050064 6.805395 6.354572 7.202787 4.057769 2.503328 3.007205 3.880575 2.698385 0.000000 4.746525 3.249628 6.862042 3.245065 2.229056 2.232072 3.389481 1.102703 3.345932 2.728348 4.347098 5.495817 7.269519 8.009617 7.207414 7.259743 8.199166 4.241160 2.729662 2.419482 4.316928 3.784449 1.778823 0.000000 4.194661 4.028695 6.944659 2.223388 3.231579 2.679887 3.387051 3.328328 1.104775 2.246928 4.562188 6.101738 6.666743 8.390245 7.162410 6.680354 9.116744 2.726706 4.238957 2.344153 3.774465 4.323956 4.400316 3.429554 0.000000 5.142882 4.686700 7.565243 2.199425 3.207278 3.476526 2.861804 3.985914 1.103803 2.226446 5.338963 6.771123 7.016644 8.908738 8.057465 6.666705 9.794420 2.504469 4.079649 3.638101 2.705879 3.897005 4.947946 4.418795 1.778144 0.000000 6.525896 5.329243 8.851980 3.202925 2.205379 3.984915 2.852601 3.495839 2.225958 1.103846 6.391156 7.734398 8.606314 10.080112 9.423192 8.161105 10.712449 4.074923 2.512350 4.365171 2.689146 3.883488 4.356698 3.723393 2.991525 2.374453 0.000000 5.844268 4.784643 8.364251 3.243618 2.220970 3.332604 3.386905 2.715745 2.243715 1.104210 5.789584 7.186355 8.364119 9.659912 8.707660 8.210741 10.127049 4.247460 2.728782 3.386869 3.768159 4.321113 3.716469 2.449652 2.427828 2.984749 1.779554 0.000000 3.237783 1.023978 4.026168 3.086503 3.603340 2.159494 3.216920 2.634738 4.460582 4.726654 2.080235 2.573406 4.497627 4.895604 4.930125 4.256191 5.238305 3.350728 4.217718 2.954449 4.238553 2.665663 2.222769 3.462998 4.802377 5.276636 5.611093 5.185622 0.000000 3.020558 2.898355 2.132757 5.373531 6.339388 4.258667 5.985312 5.082161 6.633353 7.205895 2.176802 1.103325 3.489865 2.798268 2.627384 4.100948 2.737421 5.265910 7.022162 4.369523 6.969067 5.496270 4.721998 5.511655 6.583669 7.441005 8.202168 7.459923 2.917431 0.000000 3.310406 2.620274 2.140843 4.785821 5.865763 4.094139 5.142370 4.950689 6.260929 6.870259 2.206789 1.103078 2.896881 2.600557 3.441949 2.821117 3.124330 4.523716 6.506495 4.572920 5.988898 4.455989 4.541203 5.693476 6.478224 6.909804 7.729869 7.374842 2.356630 1.789455 0.000000 2.303632 3.876700 2.137562 4.867169 6.890091 4.711181 5.964349 6.203688 5.966088 7.214722 2.708566 2.847757 1.100519 3.445345 2.569219 2.180200 4.729741 4.058534 7.860131 4.648949 6.560460 5.798288 6.403790 6.817909 5.847176 6.294738 8.025722 7.721696 4.486023 3.741461 3.403968 0.000000 3.923957 5.206622 2.133324 6.451751 8.378004 6.275083 7.355624 7.673601 7.661949 8.857785 4.038044 3.470921 1.104025 2.621162 2.704372 2.188142 4.087791 5.619980 9.272181 6.316037 7.913989 6.995755 7.694572 8.341313 7.616261 7.952482 9.642821 9.409950 5.573737 4.252905 3.792203 1.795253 0.000000 4.808151 4.908316 2.144224 6.809575 8.144064 6.334900 7.222886 7.322228 8.283277 9.079600 4.126639 2.762486 2.665608 1.102481 3.450513 2.717378 2.178450 6.275211 8.793103 6.699152 7.911226 6.498956 6.930039 8.066869 8.460091 8.773470 9.886626 9.643590 4.738073 3.248085 2.397949 3.700837 2.858285 0.000000 4.982407 5.804119 2.129480 7.696638 9.249026 7.152383 8.391948 8.310047 9.039458 9.997440 4.699188 3.441772 2.676390 1.103941 2.675048 3.489437 2.181494 7.079729 10.010490 7.259830 9.104809 7.820563 8.050916 8.922837 9.017758 9.521555 10.867226 10.466660 5.883660 3.746092 3.624148 3.591041 2.294352 1.787211 0.000000 2.194334 4.097577 2.141736 5.735760 7.405457 4.964448 6.918323 6.304322 6.668697 7.728518 2.758764 2.717694 2.708949 3.468647 1.099503 4.095477 4.115700 5.280975 8.353024 4.562616 7.747768 6.791338 6.440530 6.605626 6.276617 7.275057 8.713413 7.936841 4.750729 2.918107 3.757937 2.314809 3.100874 4.261455 3.672339 0.000000 3.818741 5.467437 2.151970 7.194416 8.915210 6.536332 8.260196 7.857322 8.256968 9.350090 4.121227 3.461331 2.678044 2.734441 1.101009 4.163744 3.465950 6.604359 9.822943 6.277165 9.032772 7.977925 7.857781 8.252974 7.952017 8.776800 10.297028 9.643727 5.925359 3.647462 4.261569 2.832615 2.419378 3.685148 2.415751 1.814919 0.000000 3.553671 4.749206 2.163378 6.884971 8.238577 5.885757 7.837708 6.977507 7.959419 8.810658 3.548507 2.747150 3.463214 2.751919 1.099388 4.749233 2.762076 6.554012 9.057533 5.625219 8.756379 7.510039 6.843318 7.252553 7.650517 8.672354 9.834170 8.979832 5.096459 2.394330 3.666381 3.608008 3.685344 3.769276 3.030419 1.803644 1.802458 0.000000 4.279676 4.818320 3.532524 5.282880 7.231359 5.654018 5.910756 6.967704 6.545460 7.723034 4.163480 4.058192 2.137868 4.103337 4.631258 1.104340 5.574878 4.316282 8.060873 6.010738 6.198686 5.536976 7.048505 7.847035 6.808666 6.601512 8.298002 8.504369 5.076716 5.132690 3.896562 2.489797 2.485599 3.669758 4.219166 4.704548 4.731511 5.581271 0.000000 3.381298 3.224812 2.944120 4.073090 5.773167 4.214249 4.551274 5.394296 5.524892 6.486559 2.831103 2.788362 2.205959 3.687898 4.259614 1.103131 4.903131 3.331502 6.549807 4.744554 5.043526 4.038514 5.355300 6.310820 5.875277 5.807118 7.147165 7.238102 3.343524 3.875663 2.437301 2.531615 3.120557 3.211968 4.253613 4.289519 4.755234 5.009402 1.769040 0.000000 4.648303 4.726809 2.939782 5.869769 7.470283 5.902748 6.247448 7.019891 7.323464 8.268212 4.115969 3.407031 2.221542 2.917962 4.354510 1.103033 4.268137 5.118240 8.170131 6.386135 6.694296 5.598518 6.824064 7.920054 7.643279 7.574836 8.917005 9.011904 4.678065 4.356186 2.922123 3.124861 2.575449 2.152841 3.232928 4.776511 4.540332 5.071315 1.770706 1.800060 0.000000 6.246382 6.372827 3.533215 8.668885 9.719628 7.842313 9.077075 8.633906 10.086415 10.732620 5.580911 4.041734 4.670331 2.141104 4.079009 5.144891 1.104324 8.307407 10.285351 8.071995 9.904077 8.329683 8.085565 9.183512 10.140749 10.735673 11.638718 11.122777 6.119691 3.795318 3.941206 5.563067 4.644697 2.486792 2.472706 5.118519 4.218268 3.745133 6.091821 5.569559 4.629794 0.000000 5.140619 4.900010 2.960412 7.334644 8.170901 6.354407 7.691022 7.007344 8.721507 9.226923 4.291273 2.795793 4.353494 2.212378 3.624744 4.778503 1.102542 7.142596 8.700919 6.615619 8.601595 6.967059 6.413067 7.510400 8.786476 9.467740 10.161089 9.555629 4.580185 2.301717 2.707460 5.066458 4.732687 2.541994 3.119318 4.450870 4.215200 3.175082 5.854065 4.865907 4.490100 1.770190 0.000000 5.273403 5.772391 2.931256 8.143700 9.250651 7.142848 8.781409 8.007511 9.418207 10.106535 4.817040 3.444756 4.351784 2.214118 2.861961 5.256318 1.102494 7.840514 9.909191 7.151047 9.696689 8.200639 7.586259 8.392367 9.296298 10.143117 11.094771 10.357046 5.736932 2.928960 3.823937 4.971087 4.412291 3.118530 2.564019 3.854844 3.141357 2.198788 6.215084 5.604305 5.105578 1.771156 1.796468 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.0664141 0.1992479 0.1943730</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= 220 220 220 220 220 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="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= 12246 NPrTT= 60469 LenC2= 10999 LenP2D= 35116.</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= 224 RedAO= T EigKep= 1.28D-03 NBF= 224</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 219 220 220 220 220 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">-732.752440968142</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-732.742334558336</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.010106409805</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-733.047537825718</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.305203267381</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-732.747761442613</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.299776383104</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-733.142817060587</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.395055617973</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-733.182130592783</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.039313532196</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-733.184172476120</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002041883337</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-733.184301519232</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000129043113</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-733.184307256487</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005737254</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-733.184187831093</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000119425394</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-733.184188483407</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000652314</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-733.184188433135</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000050273</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-733.184188559760</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000126626</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-733.184188580865</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000021105</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-733.184188581409</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000544</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-733.184188581516</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000107</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-733.184188581526</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000010</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">-733.184188582</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.305146692200e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.380760780483e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.570045026283e+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=323399654.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      171854 IEndB=      171854 NGot=   939524096 MDV=   621819643</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   621819643 LenY=   621769026</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=  25200 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">4.05846273e+00 -4.58938228e-01 -1.11475910e+00</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 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 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004799669 0.005237025 0.052792350</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.027452594 0.003586161 0.007815810</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016080686 -0.010468481 0.021485293</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004809357 -0.014245081 0.010370289</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013352045 0.005877952 -0.011813117</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008576194 0.003024528 0.011232742</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001001692 -0.005058994 -0.004302283</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008252138 0.005370805 -0.003042077</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003832752 -0.003073072 0.009438339</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011120497 0.003614658 -0.002510045</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.032090616 -0.012572572 -0.056372476</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000108845 0.017661882 -0.009762144</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001169950 -0.003775760 -0.008544039</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001627005 0.015404911 -0.004745545</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008099446 -0.003442719 0.008804227</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005461335 -0.020837940 0.000880491</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014656614 0.006018155 -0.007842764</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006706380 -0.001455567 0.004310323</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003901407 0.002084363 -0.005029878</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003814166 0.000140881 0.004825035</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001503715 -0.004611676 -0.000773863</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003792565 -0.002138105 -0.006967508</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003298871 0.002611100 -0.005930789</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001197317 0.005125814 -0.000228549</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002616383 0.001569610 0.006243339</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001307595 -0.004635917 0.003659429</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005776623 -0.000357545 -0.001904045</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003668897 0.005311137 0.000042919</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000454497 -0.000107072 -0.006002911</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006386503 0.003544822 -0.002175579</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000591835 -0.002949707 -0.002554877</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002870669 0.004460902 0.002841332</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004516998 0.000552763 0.002450291</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002623417 -0.005575182 -0.001777707</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000301290 -0.003427153 0.003754726</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006042299 0.003565031 -0.002045354</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006575637 0.000055327 -0.003129479</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001692663 0.001417799 0.002645415</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001768775 -0.004979378 0.001562619</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004651374 0.002602776 -0.002131422</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004524059 -0.000020020 -0.003746431</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004701095 -0.000367837 -0.002824975</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003548746 0.002820411 -0.003324986</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000974485 0.002440966 0.004327873</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.056372476</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.009878628</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">-733.208456925880</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-733.208480979020</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000024053141</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-733.208478924948</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002054072</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-733.208481168193</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002243245</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-733.208481237430</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000069236</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-733.208481240017</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002588</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-733.208481240173</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000156</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-733.208481240151</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000022</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-733.208481240</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">7.293543884229e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.326128508478e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.543660182549e+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=323399654.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      171854 IEndB=      171854 NGot=   939524096 MDV=   621819643</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   621819643 LenY=   621769026</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=  25200 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="224">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="224">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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="224">-18.869647 -14.271632 -14.159645 -10.142783 -10.109591 -10.101965 -10.090263 -10.076595 -10.042579 -10.039416 -10.034438 -9.995835 -9.993609 -9.988800 -9.981150 -9.974643 -9.970359 -1.088616 -1.062308 -0.977383 -0.884270 -0.858183 -0.849701 -0.834315 -0.778711 -0.764647 -0.747410 -0.726973 -0.718680 -0.698247 -0.667063 -0.650744 -0.624470 -0.614801 -0.603839 -0.592459 -0.572418 -0.566825 -0.562308 -0.553290 -0.540113 -0.532221 -0.526245 -0.516098 -0.508525 -0.506005 -0.497258 -0.488000 -0.479616 -0.479387 -0.471148 -0.468955 -0.466636 -0.463349 -0.452685 -0.441550 -0.417242 -0.412650 -0.392883 -0.392594 -0.383906 -0.372384 -0.362248 -0.356763 -0.340785 -0.336020 -0.166408 -0.117016 -0.091273 -0.074449 -0.073540 -0.071663 -0.061944 -0.052734 -0.046322 -0.032501 -0.022693 -0.011637 -0.005257 -0.003740 0.002685 0.007490 0.011375 0.016458 0.019280 0.022036 0.027146 0.029818 0.036721 0.039190 0.039729 0.046663 0.050984 0.054350 0.057663 0.069107 0.070546 0.075747 0.083096 0.088693 0.091263 0.093501 0.095507 0.106075 0.119107 0.121628 0.124321 0.133069 0.135313 0.138832 0.153412 0.156340 0.170024 0.172423 0.177564 0.186943 0.193633 0.194449 0.200552 0.203642 0.207734 0.213216 0.216153 0.218528 0.230106 0.233874 0.240227 0.248259 0.253778 0.268806 0.278261 0.292170 0.300225 0.313223 0.320325 0.323944 0.333616 0.339457 0.344686 0.354114 0.358352 0.365099 0.372001 0.376177 0.382531 0.395323 0.401473 0.426157 0.451395 0.470423 0.478444 0.481903 0.523087 0.540606 0.551668 0.572241 0.587509 0.615236 0.626199 0.649074 0.689626 0.705093 0.714714 0.741360 0.756371 0.776810 0.784327 0.821735 0.823959 0.847598 0.851137 0.871567 0.888621 0.899812 0.915769 0.922734 0.926072 0.931948 0.934604 0.959400 0.961130 0.969938 0.979904 0.998398 1.007214 1.018166 1.031024 1.033187 1.058625 1.084468 1.088598 1.092342 1.100507 1.107762 1.119711 1.137624 1.157660 1.173060 1.191000 1.227015 1.249216 1.272292 1.335142 1.379974 1.439631 1.477475 1.615026 22.288484 22.367502 22.374061 22.411127 22.433082 22.459636 22.486165 22.495311 22.500554 22.514058 22.543936 22.569773 22.584134 22.596799 31.307407 31.399161 41.443470</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="224">29.117159 22.050396 22.044570 15.956857 15.955732 15.957902 15.957692 15.955371 15.959254 15.956216 15.956214 15.958037 15.957053 15.958889 15.957051 15.958008 15.958135 2.258211 1.979161 2.084856 1.330490 1.412662 1.462656 1.439301 1.483923 1.458907 1.439445 1.404168 1.401228 1.499393 1.607715 1.428450 1.146952 1.254760 1.306056 1.330605 1.326125 1.032302 1.303233 1.093091 1.275104 1.175333 1.144101 1.075487 1.168333 1.141693 1.211628 1.264085 1.532450 1.567624 1.229365 1.310738 1.236139 1.378817 1.192621 1.085237 1.259016 1.350113 1.317228 1.219504 1.300611 1.311825 1.398330 1.395924 2.274615 1.763052 2.091660 1.931294 1.403163 1.736198 1.776979 1.555049 1.314244 1.345406 1.183134 1.051275 1.134376 1.195729 1.468123 1.281599 1.198421 1.306523 1.214001 1.257450 1.192538 1.285468 1.094490 1.170917 1.219717 1.287685 1.249052 1.167601 1.209064 1.363799 1.182708 1.554256 1.532450 1.376990 1.335004 1.402756 1.265432 1.396491 1.274517 1.456104 1.375595 1.408454 1.407557 1.360724 1.601746 1.439580 1.361086 1.658921 1.862875 1.833061 1.820435 1.721516 1.510358 1.544270 1.538559 1.691579 1.591813 1.504433 1.408791 1.466665 1.561374 1.481856 2.001215 1.566932 2.143827 1.589252 2.143926 1.304277 2.026681 1.683104 1.801271 1.789615 2.062724 1.992512 2.384851 1.867259 2.503972 2.679817 2.407098 2.403367 1.931382 2.189436 2.019035 2.056130 1.952500 2.066785 1.720874 1.774685 2.003147 1.669766 1.835010 2.264520 2.237307 2.187486 2.200051 2.486613 2.540658 2.743172 2.655264 2.906654 2.961189 3.008279 2.932045 3.055305 2.969613 2.941110 3.034876 3.006384 2.859390 2.797107 2.879924 2.711213 3.039990 2.709627 3.021658 2.727749 2.953172 2.743203 2.609979 2.699107 2.819460 2.786470 2.716649 2.667737 2.681167 2.732725 2.707138 2.739178 2.780797 2.722362 2.673003 2.731164 2.780630 2.792372 2.777795 2.770876 3.055266 2.981852 3.107201 2.938431 4.071141 3.636140 5.184204 57.402538 57.400723 57.419478 57.411056 57.396214 57.393273 57.382833 57.394896 57.403112 57.414887 57.414450 57.382979 57.367038 57.372906 80.068930 80.071830 105.843650</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">7.293543884229D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT3949.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-05-27T09:53:06.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="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 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 H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="44">-0.216635 -0.400580 -0.049227 -0.168234 -0.109959 -0.041492 -0.535550 -0.568448 -0.495739 -0.478831 0.241196 -0.588159 -0.320112 -0.327314 -0.586406 -0.730900 -0.728259 0.252096 0.264034 0.280068 0.259734 0.209240 0.235755 0.241999 0.226320 0.247848 0.253292 0.222562 0.306220 0.308481 0.279911 0.305719 0.262824 0.266660 0.278216 0.313644 0.257405 0.273626 0.277407 0.243525 0.250106 0.273380 0.246696 0.267883</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">1.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="61">-10.10197 -10.09026 -10.07659 -10.04258 -10.03942 -10.03444 -9.99583 -9.99361 -9.98880 -9.98115 -9.97464 -9.97036 -1.08862 -1.06231 -0.97738 -0.88427 -0.85818 -0.84970 -0.83431 -0.77871 -0.76465 -0.74741 -0.72697 -0.71868 -0.69825 -0.66706 -0.65074 -0.62447 -0.61480 -0.60384 -0.59246 -0.57242 -0.56683 -0.56231 -0.55329 -0.54011 -0.53222 -0.52625 -0.51610 -0.50853 -0.50600 -0.49726 -0.48800 -0.47962 -0.47939 -0.47115 -0.46896 -0.46664 -0.46335 -0.45269 -0.44155 -0.41724 -0.41265 -0.39288 -0.39259 -0.38391 -0.37238 -0.36225 -0.35676 -0.34079 -0.33602</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="158">-0.16641 -0.11702 -0.09127 -0.07445 -0.07354 -0.07166 -0.06194 -0.05273 -0.04632 -0.03250 -0.02269 -0.01164 -0.00526 -0.00374 0.00268 0.00749 0.01138 0.01646 0.01928 0.02204 0.02715 0.02982 0.03672 0.03919 0.03973 0.04666 0.05098 0.05435 0.05766 0.06911 0.07055 0.07575 0.08310 0.08869 0.09126 0.09350 0.09551 0.10608 0.11911 0.12163 0.12432 0.13307 0.13531 0.13883 0.15341 0.15634 0.17002 0.17242 0.17756 0.18694 0.19363 0.19445 0.20055 0.20364 0.20773 0.21322 0.21615 0.21853 0.23011 0.23387 0.24023 0.24826 0.25378 0.26881 0.27826 0.29217 0.30022 0.31322 0.32033 0.32394 0.33362 0.33946 0.34469 0.35411 0.35835 0.36510 0.37200 0.37618 0.38253 0.39532 0.40147 0.42616 0.45140 0.47042 0.47844 0.48190 0.52309 0.54061 0.55167 0.57224 0.58751 0.61524 0.62620 0.64907 0.68963 0.70509 0.71471 0.74136 0.75637 0.77681 0.78433 0.82173 0.82396 0.84760 0.85114 0.87157 0.88862 0.89981 0.91577 0.92273 0.92607 0.93195 0.93460 0.95940 0.96113 0.96994 0.97990 0.99840 1.00721 1.01817 1.03102 1.03319 1.05863 1.08447 1.08860 1.09234 1.10051 1.10776 1.11971 1.13762 1.15766 1.17306 1.19100 1.22701 1.24922 1.27229 1.33514 1.37997 1.43963 1.47747 1.61503 22.28848 22.36750 22.37406 22.41113 22.43308 22.45964 22.48617 22.49531 22.50055 22.51406 22.54394 22.56977 22.58413 22.59680 31.30741 31.39916 41.44347</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="224">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
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                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">4.06598272e+00 -6.18835024e-02 -1.17313366e+00</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">10.3347 -0.1573 -2.9818</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">10.7574</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-36.4420 -92.5895 -98.7812</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.8278 -0.8762 -2.2892</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">39.4956 -16.6520 -22.8436 -0.8278 -0.8762 -2.2892</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">155.1604 0.7315 -4.5920 16.1399 7.8535 -3.0276 14.9680 7.7747 4.8595 -3.1493</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-5185.4857 -782.1553 -690.3144 46.3637 -45.4719 -31.9992 29.4165 -3.0647 29.0031 -1091.6619 -1070.6296 -248.6321 -3.0580 -1.6134 -6.6323</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">-733.2084812</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">6.44E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">3.19E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">29.3640166,-12.3803451,-16.9836714,-0.6154358,-0.6514357,-1.701987</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C14H27N2O1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">3.8788361 0.0145908 -1.1576903</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="1" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="0.55444868"
                        y3="0.26176759"
                        z3="1.61120144">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000036670 -0.000047785 0.000043683</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000023019 -0.000062663 -0.000010675</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000094222 -0.000030935 0.000074087</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000040675 0.000002018 0.000008087</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000025319 -0.000010589 -0.000026167</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000061136 0.000002366 -0.000004084</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000002669 -0.000014943 -0.000009358</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000042940 0.000004505 -0.000008295</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000010226 -0.000012873 0.000023882</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000007996 0.000034455 0.000002839</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000106257 0.000132817 0.000008327</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000135141 -0.000033119 -0.000011026</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000026266 0.000024359 -0.000023330</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000013876 -0.000005030 -0.000005757</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000093566 0.000000015 -0.000096576</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000029265 0.000051435 0.000038871</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000038061 -0.000023322 0.000041525</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000002713 -0.000005638 0.000006287</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000011111 -0.000006339 -0.000015495</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000001322 0.000025730 -0.000003786</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000002682 -0.000006731 0.000002655</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000003374 -0.000012259 -0.000004620</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000005039 0.000007721 -0.000013510</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000006504 0.000006052 -0.000005301</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000008864 0.000010308 0.000005223</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000004719 0.000001160 0.000013638</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000019530 -0.000001096 -0.000011538</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000014869 0.000004040 -0.000011877</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000008070 0.000020921 -0.000028423</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000028298 0.000017356 -0.000038132</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000002870 -0.000036525 0.000011567</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000012596 0.000016853 0.000010414</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">0.000024198 -0.000000663 -0.000012233</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">-0.000014423 -0.000000999 -0.000000075</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">-0.000001805 -0.000001173 0.000016439</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">-0.000000434 -0.000028309 0.000031366</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">0.000003898 0.000019372 0.000041248</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">0.000033746 -0.000003414 -0.000011459</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.38" size="3">-0.000020019 -0.000009009 0.000019752</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.39" size="3">-0.000024172 -0.000004154 -0.000005369</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.40" size="3">0.000022011 -0.000021144 -0.000002643</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.41" size="3">0.000032986 -0.000012562 -0.000016486</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.42" size="3">-0.000002524 -0.000003833 -0.000020875</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.43" size="3">0.000015465 0.000013628 -0.000002805</array>
                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a2"
                        x3="-0.55336071"
                        y3="0.5932139"
                        z3="-0.41016063"/>
                  <atom elementType="N"
                        id="a3"
                        x3="3.10098822"
                        y3="-0.07700283"
                        z3="0.24319999"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-2.55269417"
                        y3="-0.83534578"
                        z3="0.25875756"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-4.03881512"
                        y3="0.32204526"
                        z3="-1.03238292"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.9196033"
                        y3="0.59459479"
                        z3="0.17901522"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-3.19903953"
                        y3="-0.98359574"
                        z3="-1.14890419"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.93108293"
                        y3="1.37762492"
                        z3="-0.73304281"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.80898827"
                        y3="-0.71921167"
                        z3="1.17503566"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-4.83913502"
                        y3="0.06522598"
                        z3="0.27995503"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.57120147"
                        y3="0.44439571"
                        z3="0.35187764"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.89713391"
                        y3="0.58325614"
                        z3="-0.44217878"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.78886658"
                        y3="-1.54160284"
                        z3="0.69353334"/>
                  <atom elementType="C"
                        id="a14"
                        x3="4.30005092"
                        y3="-0.11412825"
                        z3="-0.74766039"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.4929732"
                        y3="0.71483522"
                        z3="1.49728848"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.18614618"
                        y3="-2.44346355"
                        z3="-0.38864129"/>
                  <atom elementType="C"
                        id="a17"
                        x3="4.73264201"
                        y3="1.23864078"
                        z3="-1.32480455"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-1.8359172"
                        y3="-1.60976131"
                        z3="0.57584995"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-4.66690315"
                        y3="0.58015042"
                        z3="-1.89907268"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.81945736"
                        y3="1.02818244"
                        z3="1.18837133"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-3.81974832"
                        y3="-1.89088831"
                        z3="-1.24254121"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.47288967"
                        y3="-0.96719329"
                        z3="-1.98416071"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.44612089"
                        y3="1.71294017"
                        z3="-1.67199305"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.32688372"
                        y3="2.27736623"
                        z3="-0.23328137"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.58301466"
                        y3="-0.20049619"
                        z3="2.12392818"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-4.18630224"
                        y3="-1.72388688"
                        z3="1.4331889"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-5.73711138"
                        y3="-0.54369613"
                        z3="0.07666157"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-5.17742376"
                        y3="1.00669288"
                        z3="0.74737419"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-0.47796347"
                        y3="0.71000305"
                        z3="-1.42465869"/>
                  <atom elementType="H"
                        id="a30"
                        x3="2.14025003"
                        y3="1.65405411"
                        z3="-0.5499421"/>
                  <atom elementType="H"
                        id="a31"
                        x3="1.80933828"
                        y3="0.14315059"
                        z3="-1.44983974"/>
                  <atom elementType="H"
                        id="a32"
                        x3="2.10118417"
                        y3="-1.44417301"
                        z3="1.54719703"/>
                  <atom elementType="H"
                        id="a33"
                        x3="3.7541087"
                        y3="-1.93983369"
                        z3="1.05212836"/>
                  <atom elementType="H"
                        id="a34"
                        x3="4.00999964"
                        y3="-0.80319415"
                        z3="-1.55792198"/>
                  <atom elementType="H"
                        id="a35"
                        x3="5.12700323"
                        y3="-0.57677443"
                        z3="-0.18127439"/>
                  <atom elementType="H"
                        id="a36"
                        x3="2.62523681"
                        y3="0.72209756"
                        z3="2.1724823"/>
                  <atom elementType="H"
                        id="a37"
                        x3="4.35642053"
                        y3="0.21782739"
                        z3="1.96597128"/>
                  <atom elementType="H"
                        id="a38"
                        x3="3.76023149"
                        y3="1.74208181"
                        z3="1.21094607"/>
                  <atom elementType="H"
                        id="a39"
                        x3="2.03860438"
                        y3="-3.44108152"
                        z3="0.06142124"/>
                  <atom elementType="H"
                        id="a40"
                        x3="1.19257963"
                        y3="-2.09997904"
                        z3="-0.72291958"/>
                  <atom elementType="H"
                        id="a41"
                        x3="2.8383524"
                        y3="-2.58566152"
                        z3="-1.26675769"/>
                  <atom elementType="H"
                        id="a42"
                        x3="5.60711637"
                        y3="1.05691545"
                        z3="-1.97426686"/>
                  <atom elementType="H"
                        id="a43"
                        x3="3.96057979"
                        y3="1.70669482"
                        z3="-1.95761055"/>
                  <atom elementType="H"
                        id="a44"
                        x3="5.05329825"
                        y3="1.95891291"
                        z3="-0.5541686"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a29" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a33" order="S"/>
                  <bond atomRefs2="a13 a32" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a14 a34" order="S"/>
                  <bond atomRefs2="a15 a37" order="S"/>
                  <bond atomRefs2="a15 a36" order="S"/>
                  <bond atomRefs2="a15 a38" order="S"/>
                  <bond atomRefs2="a16 a39" order="S"/>
                  <bond atomRefs2="a16 a40" order="S"/>
                  <bond atomRefs2="a16 a41" order="S"/>
                  <bond atomRefs2="a17 a42" order="S"/>
                  <bond atomRefs2="a17 a43" order="S"/>
                  <bond atomRefs2="a17 a44" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">212.16259999999988</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C14H27N2O/c1-4-16(3,5-2)10-14(17)15-13-9-11-6-7-12(13)8-11/h11-13,15H,4-10H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,17,15,13,14,10,9,7,8,12,5,4,6,11,2,3,1/E:(1,2)(4,5)/CRV:14.3,16.4,17.1/rA:44O1NN4CCCCCCCC3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2s4;s4s5;s5s6;s4;s5s9;s1s2;s3s11;s3;s3;s3;s13;s14;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s2;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;/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">000059496</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">27-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(C14H27N2O)]</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="1"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="0.55445"
                        y3="0.26177"
                        z3="1.6112"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-0.55336"
                        y3="0.59321"
                        z3="-0.41016"/>
                  <atom elementType="N"
                        id="a3"
                        x3="3.10099"
                        y3="-0.0770"
                        z3="0.2432"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-2.55269"
                        y3="-0.83535"
                        z3="0.25876"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-4.03881"
                        y3="0.32205"
                        z3="-1.03238"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.9196"
                        y3="0.5946"
                        z3="0.17902"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-3.19904"
                        y3="-0.9836"
                        z3="-1.1489"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.93108"
                        y3="1.37763"
                        z3="-0.73304"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.80899"
                        y3="-0.71921"
                        z3="1.17504"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-4.83914"
                        y3="0.06523"
                        z3="0.27996"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.5712"
                        y3="0.4444"
                        z3="0.35188"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.89713"
                        y3="0.58326"
                        z3="-0.44218"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.78887"
                        y3="-1.5416"
                        z3="0.69353"/>
                  <atom elementType="C"
                        id="a14"
                        x3="4.30005"
                        y3="-0.11413"
                        z3="-0.74766"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.49297"
                        y3="0.71484"
                        z3="1.49729"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.18615"
                        y3="-2.44346"
                        z3="-0.38864"/>
                  <atom elementType="C"
                        id="a17"
                        x3="4.73264"
                        y3="1.23864"
                        z3="-1.32481"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-1.83592"
                        y3="-1.60976"
                        z3="0.57585"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-4.6669"
                        y3="0.58015"
                        z3="-1.89907"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.81946"
                        y3="1.02818"
                        z3="1.18837"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-3.81975"
                        y3="-1.89089"
                        z3="-1.24254"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.47289"
                        y3="-0.96719"
                        z3="-1.98416"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.44612"
                        y3="1.71294"
                        z3="-1.67199"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.32688"
                        y3="2.27737"
                        z3="-0.23328"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.58302"
                        y3="-0.2005"
                        z3="2.12393"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-4.1863"
                        y3="-1.72389"
                        z3="1.43319"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-5.73711"
                        y3="-0.5437"
                        z3="0.07666"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-5.17742"
                        y3="1.00669"
                        z3="0.74737"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-0.47796"
                        y3="0.7100"
                        z3="-1.42466"/>
                  <atom elementType="H"
                        id="a30"
                        x3="2.14025"
                        y3="1.65405"
                        z3="-0.54994"/>
                  <atom elementType="H"
                        id="a31"
                        x3="1.80934"
                        y3="0.14315"
                        z3="-1.44984"/>
                  <atom elementType="H"
                        id="a32"
                        x3="2.10118"
                        y3="-1.44417"
                        z3="1.5472"/>
                  <atom elementType="H"
                        id="a33"
                        x3="3.75411"
                        y3="-1.93983"
                        z3="1.05213"/>
                  <atom elementType="H"
                        id="a34"
                        x3="4.0100"
                        y3="-0.80319"
                        z3="-1.55792"/>
                  <atom elementType="H"
                        id="a35"
                        x3="5.1270"
                        y3="-0.57677"
                        z3="-0.18127"/>
                  <atom elementType="H"
                        id="a36"
                        x3="2.62524"
                        y3="0.7221"
                        z3="2.17248"/>
                  <atom elementType="H"
                        id="a37"
                        x3="4.35642"
                        y3="0.21783"
                        z3="1.96597"/>
                  <atom elementType="H"
                        id="a38"
                        x3="3.76023"
                        y3="1.74208"
                        z3="1.21095"/>
                  <atom elementType="H"
                        id="a39"
                        x3="2.0386"
                        y3="-3.44108"
                        z3="0.06142"/>
                  <atom elementType="H"
                        id="a40"
                        x3="1.19258"
                        y3="-2.09998"
                        z3="-0.72292"/>
                  <atom elementType="H"
                        id="a41"
                        x3="2.83835"
                        y3="-2.58566"
                        z3="-1.26676"/>
                  <atom elementType="H"
                        id="a42"
                        x3="5.60712"
                        y3="1.05692"
                        z3="-1.97427"/>
                  <atom elementType="H"
                        id="a43"
                        x3="3.96058"
                        y3="1.7067"
                        z3="-1.95761"/>
                  <atom elementType="H"
                        id="a44"
                        x3="5.0533"
                        y3="1.95891"
                        z3="-0.55417"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a29" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a33" order="S"/>
                  <bond atomRefs2="a13 a32" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a14 a34" order="S"/>
                  <bond atomRefs2="a15 a37" order="S"/>
                  <bond atomRefs2="a15 a36" order="S"/>
                  <bond atomRefs2="a15 a38" order="S"/>
                  <bond atomRefs2="a16 a39" order="S"/>
                  <bond atomRefs2="a16 a40" order="S"/>
                  <bond atomRefs2="a16 a41" order="S"/>
                  <bond atomRefs2="a17 a42" order="S"/>
                  <bond atomRefs2="a17 a43" order="S"/>
                  <bond atomRefs2="a17 a44" order="S"/>
               </bondArray>
               <formula concise="C 14 H 27 N 2 O 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">212.16259999999988</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">1</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C14H27N2O/c1-4-16(3,5-2)10-14(17)15-13-9-11-6-7-12(13)8-11/h11-13,15H,4-10H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,17,15,13,14,10,9,7,8,12,5,4,6,11,2,3,1/E:(1,2)(4,5)/CRV:14.3,16.4,17.1/rA:44O1NN4CCCCCCCC3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2s4;s4s5;s5s6;s4;s5s9;s1s2;s3s11;s3;s3;s3;s13;s14;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s2;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;/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-4214.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=000059496-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">000059496</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 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 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 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 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 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 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">0.000289 0.000088 0.074894 0.026055</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">-4.068710e-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">1319.9054561701</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">224</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">516</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">224</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">66</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">66</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="1"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="0.554449"
                                 y3="0.261768"
                                 z3="1.611201">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-0.553361"
                                 y3="0.593214"
                                 z3="-0.410161">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="3.100988"
                                 y3="-0.077003"
                                 z3="0.2432">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-2.552694"
                                 y3="-0.835346"
                                 z3="0.258758">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-4.038815"
                                 y3="0.322045"
                                 z3="-1.032383">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.919603"
                                 y3="0.594595"
                                 z3="0.179015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-3.19904"
                                 y3="-0.983596"
                                 z3="-1.148904">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.931083"
                                 y3="1.377625"
                                 z3="-0.733043">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.808988"
                                 y3="-0.719212"
                                 z3="1.175036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-4.839135"
                                 y3="0.065226"
                                 z3="0.279955">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.571201"
                                 y3="0.444396"
                                 z3="0.351878">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.897134"
                                 y3="0.583256"
                                 z3="-0.442179">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
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                           <atom elementType="C"
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                                 x3="2.788867"
                                 y3="-1.541603"
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                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.300051"
                                 y3="-0.114128"
                                 z3="-0.74766">
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                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.492973"
                                 y3="0.714835"
                                 z3="1.497288">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.186146"
                                 y3="-2.443464"
                                 z3="-0.388641">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.732642"
                                 y3="1.238641"
                                 z3="-1.324805">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.835917"
                                 y3="-1.609761"
                                 z3="0.57585">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-4.666903"
                                 y3="0.58015"
                                 z3="-1.899073">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.819457"
                                 y3="1.028182"
                                 z3="1.188371">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.819748"
                                 y3="-1.890888"
                                 z3="-1.242541">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.47289"
                                 y3="-0.967193"
                                 z3="-1.984161">
                              <property dictRef="g:atomicType">
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                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.446121"
                                 y3="1.71294"
                                 z3="-1.671993">
                              <property dictRef="g:atomicType">
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                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.326884"
                                 y3="2.277366"
                                 z3="-0.233281">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.583015"
                                 y3="-0.200496"
                                 z3="2.123928">
                              <property dictRef="g:atomicType">
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                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.186302"
                                 y3="-1.723887"
                                 z3="1.433189">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-5.737111"
                                 y3="-0.543696"
                                 z3="0.076662">
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                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-5.177424"
                                 y3="1.006693"
                                 z3="0.747374">
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                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-0.477963"
                                 y3="0.710003"
                                 z3="-1.424659">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.14025"
                                 y3="1.654054"
                                 z3="-0.549942">
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                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="1.809338"
                                 y3="0.143151"
                                 z3="-1.44984">
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                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="2.101184"
                                 y3="-1.444173"
                                 z3="1.547197">
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                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="3.754109"
                                 y3="-1.939834"
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                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.0100"
                                 y3="-0.803194"
                                 z3="-1.557922">
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                           </atom>
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                                 id="a35"
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                                 y3="-0.576774"
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                           </atom>
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                                 id="a36"
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                                 y3="0.722098"
                                 z3="2.172482">
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                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="4.356421"
                                 y3="0.217827"
                                 z3="1.965971">
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                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="3.760231"
                                 y3="1.742082"
                                 z3="1.210946">
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                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="2.038604"
                                 y3="-3.441082"
                                 z3="0.061421">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="1.19258"
                                 y3="-2.099979"
                                 z3="-0.72292">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="2.838352"
                                 y3="-2.585662"
                                 z3="-1.266758">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="5.607116"
                                 y3="1.056915"
                                 z3="-1.974267">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="3.96058"
                                 y3="1.706695"
                                 z3="-1.957611">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="5.053298"
                                 y3="1.958913"
                                 z3="-0.554169">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a29" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                           <bond atomRefs2="a15 a37" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a15 a38" order="S"/>
                           <bond atomRefs2="a16 a39" order="S"/>
                           <bond atomRefs2="a16 a40" order="S"/>
                           <bond atomRefs2="a16 a41" order="S"/>
                           <bond atomRefs2="a17 a42" order="S"/>
                           <bond atomRefs2="a17 a43" order="S"/>
                           <bond atomRefs2="a17 a44" order="S"/>
                        </bondArray>
                        <formula concise="C 14 H 27 N 2 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">212.16259999999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H27N2O/c1-4-16(3,5-2)10-14(17)15-13-9-11-6-7-12(13)8-11/h11-13,15H,4-10H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,17,15,13,14,10,9,7,8,12,5,4,6,11,2,3,1/E:(1,2)(4,5)/CRV:14.3,16.4,17.1/rA:44O1NN4CCCCCCCC3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2s4;s4s5;s5s6;s4;s5s9;s1s2;s3s11;s3;s3;s3;s13;s14;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s2;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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7.275057 8.713413 7.936841 4.750728 2.918107 3.757937 2.314809 3.100875 4.261455 3.672338 0.000000 3.818741 5.467438 2.151970 7.194416 8.915210 6.536333 8.260197 7.857323 8.256968 9.350090 4.121228 3.461332 2.678044 2.734441 1.101010 4.163744 3.465950 6.604359 9.822944 6.277165 9.032772 7.977926 7.857781 8.252974 7.952018 8.776800 10.297028 9.643728 5.925359 3.647462 4.261569 2.832615 2.419378 3.685148 2.415750 1.814920 0.000000 3.553670 4.749206 2.163378 6.884971 8.238577 5.885756 7.837708 6.977507 7.959418 8.810658 3.548507 2.747150 3.463214 2.751919 1.099388 4.749233 2.762077 6.554012 9.057532 5.625218 8.756378 7.510038 6.843317 7.252553 7.650517 8.672354 9.834169 8.979831 5.096458 2.394330 3.666381 3.608008 3.685345 3.769276 3.030418 1.803644 1.802459 0.000000 4.279677 4.818321 3.532525 5.282880 7.231359 5.654018 5.910756 6.967704 6.545460 7.723034 4.163481 4.058192 2.137868 4.103337 4.631258 1.104340 5.574879 4.316282 8.060873 6.010738 6.198686 5.536977 7.048505 7.847035 6.808666 6.601512 8.298001 8.504369 5.076716 5.132690 3.896562 2.489798 2.485599 3.669758 4.219167 4.704549 4.731512 5.581272 0.000000 3.381299 3.224813 2.944120 4.073090 5.773167 4.214249 4.551275 5.394296 5.524892 6.486560 2.831103 2.788362 2.205959 3.687898 4.259614 1.103131 4.903130 3.331503 6.549807 4.744554 5.043526 4.038515 5.355300 6.310820 5.875278 5.807118 7.147165 7.238102 3.343524 3.875663 2.437301 2.531615 3.120556 3.211967 4.253612 4.289519 4.755234 5.009401 1.769041 0.000000 4.648303 4.726810 2.939782 5.869768 7.470282 5.902748 6.247448 7.019891 7.323464 8.268212 4.115970 3.407031 2.221542 2.917963 4.354510 1.103033 4.268137 5.118240 8.170131 6.386134 6.694296 5.598518 6.824064 7.920054 7.643280 7.574836 8.917004 9.011904 4.678064 4.356187 2.922124 3.124861 2.575449 2.152842 3.232929 4.776512 4.540333 5.071316 1.770706 1.800059 0.000000 6.246382 6.372827 3.533215 8.668884 9.719628 7.842312 9.077075 8.633906 10.086414 10.732620 5.580911 4.041734 4.670330 2.141104 4.079009 5.144891 1.104323 8.307406 10.285350 8.071994 9.904076 8.329682 8.085565 9.183512 10.140749 10.735672 11.638718 11.122776 6.119690 3.795318 3.941206 5.563067 4.644697 2.486791 2.472705 5.118519 4.218268 3.745133 6.091821 5.569558 4.629794 0.000000 5.140619 4.900011 2.960413 7.334644 8.170901 6.354407 7.691023 7.007344 8.721507 9.226923 4.291273 2.795793 4.353495 2.212378 3.624744 4.778504 1.102541 7.142596 8.700919 6.615619 8.601595 6.967060 6.413067 7.510400 8.786476 9.467740 10.161089 9.555630 4.580185 2.301718 2.707461 5.066459 4.732688 2.541995 3.119318 4.450870 4.215200 3.175082 5.854066 4.865907 4.490100 1.770190 0.000000 5.273402 5.772391 2.931257 8.143700 9.250651 7.142848 8.781409 8.007511 9.418207 10.106535 4.817040 3.444756 4.351784 2.214118 2.861961 5.256318 1.102493 7.840514 9.909191 7.151047 9.696689 8.200639 7.586259 8.392367 9.296298 10.143117 11.094770 10.357046 5.736931 2.928960 3.823937 4.971087 4.412291 3.118529 2.564019 3.854843 3.141357 2.198788 6.215085 5.604304 5.105578 1.771156 1.796468 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C14H27N2O(1+)</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="1"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-0.460027"
                                 y3="0.368699"
                                 z3="1.604231">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="0.649491"
                                 y3="-0.744219"
                                 z3="-0.114312">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-3.002142"
                                 y3="0.147042"
                                 z3="0.204384">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="2.655733"
                                 y3="0.823486"
                                 z3="-0.060794">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="4.137541"
                                 y3="-0.75859"
                                 z3="-0.779428">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.014647"
                                 y3="-0.51737"
                                 z3="0.432165">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.305431"
                                 y3="0.396826"
                                 z3="-1.408796">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="3.023278"
                                 y3="-1.603072"
                                 z3="-0.089362">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.909703"
                                 y3="1.075617"
                                 z3="0.83101">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="4.936963"
                                 y3="-0.004711"
                                 z3="0.325693">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.475566"
                                 y3="-0.299566"
                                 z3="0.521314">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.800846"
                                 y3="-0.736744"
                                 z3="-0.157225">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.682486"
                                 y3="1.668515"
                                 z3="0.036417">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.199199"
                                 y3="-0.207498"
                                 z3="-0.724212">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.400877"
                                 y3="-0.079024"
                                 z3="1.668386">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.0727"
                                 y3="2.06294"
                                 z3="-1.312774">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.638459"
                                 y3="-1.676246"
                                 z3="-0.717538">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.942815"
                                 y3="1.663362"
                                 z3="-0.080591">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="4.765698"
                                 y3="-1.342888"
                                 z3="-1.469558">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.910225"
                                 y3="-0.513369"
                                 z3="1.530303">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.931466"
                                 y3="1.189249"
                                 z3="-1.85306">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.580695"
                                 y3="0.052913"
                                 z3="-2.171487">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.538094"
                                 y3="-2.281918"
                                 z3="-0.819441">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.41305"
                                 y3="-2.231661"
                                 z3="0.728505">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.67908"
                                 y3="0.978034"
                                 z3="1.907029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.292274"
                                 y3="2.098382"
                                 z3="0.669851">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="5.838757"
                                 y3="0.469093"
                                 z3="-0.099458">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="5.269044"
                                 y3="-0.684186"
                                 z3="1.130251">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.575244"
                                 y3="-1.254454"
                                 z3="-0.999002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.049868"
                                 y3="-1.760981"
                                 z3="0.16874">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.708741"
                                 y3="-0.734034"
                                 z3="-1.256448">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-1.996898"
                                 y3="1.915477"
                                 z3="0.861112">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-3.646083"
                                 y3="2.180859"
                                 z3="0.203315">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.903777"
                                 y3="0.101222"
                                 z3="-1.74052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-5.024513"
                                 y3="0.445953"
                                 z3="-0.391731">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-2.534406"
                                 y3="0.178886"
                                 z3="2.294178">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-4.262316"
                                 y3="0.567267"
                                 z3="1.897414">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-3.673472"
                                 y3="-1.134206"
                                 z3="1.813086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-1.92028"
                                 y3="3.156581"
                                 z3="-1.295942">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-1.080511"
                                 y3="1.610368"
                                 z3="-1.47902">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-2.722513"
                                 y3="1.84717"
                                 z3="-2.177568">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-5.51072"
                                 y3="-1.763819"
                                 z3="-1.38912">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-3.867946"
                                 y3="-2.360823"
                                 z3="-1.109025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-4.964593"
                                 y3="-2.029218"
                                 z3="0.274701">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a29" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                           <bond atomRefs2="a15 a37" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a15 a38" order="S"/>
                           <bond atomRefs2="a16 a39" order="S"/>
                           <bond atomRefs2="a16 a40" order="S"/>
                           <bond atomRefs2="a16 a41" order="S"/>
                           <bond atomRefs2="a17 a42" order="S"/>
                           <bond atomRefs2="a17 a43" order="S"/>
                           <bond atomRefs2="a17 a44" order="S"/>
                        </bondArray>
                        <formula concise="C 14 H 27 N 2 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">212.16259999999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H27N2O/c1-4-16(3,5-2)10-14(17)15-13-9-11-6-7-12(13)8-11/h11-13,15H,4-10H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,17,15,13,14,10,9,7,8,12,5,4,6,11,2,3,1/E:(1,2)(4,5)/CRV:14.3,16.4,17.1/rA:44O1NN4CCCCCCCC3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2s4;s4s5;s5s6;s4;s5s9;s1s2;s3s11;s3;s3;s3;s13;s14;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s2;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.0664140 0.1992479 0.1943730</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= 12246 NPrTT= 60469 LenC2= 10999 LenP2D= 35116.</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= 224 RedAO= T EigKep= 1.28D-03 NBF= 224</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224</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= 220 220 220 220 220 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">-732.793698820547</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-732.710335752026</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.083363068522</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-733.030446520791</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.320110768765</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-732.659584099219</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.370862421571</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-733.174165147346</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.514581048127</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-733.204700134973</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.030534987627</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-733.207903518732</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003203383759</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-733.208070862699</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000167343967</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-733.208082919425</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000012056726</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-733.208409188642</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000326269217</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-733.208409540944</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000352302</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-733.208409411473</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000129470</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-733.208409738601</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000327128</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-733.208409779102</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000040500</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-733.208409779672</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000571</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-733.208409779747</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000075</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-733.208409779770</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000023</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">-733.208409780</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.293546220926e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.326128609836e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.543660121794e+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=323400034.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      172234 IEndB=      172234 NGot=   939524096 MDV=   621819263</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   621819263 LenY=   621768646</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=  25200 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= 939523428 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=323240536.</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= 25200 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= 1.04D-14 1.00D-09 XBig12= 1.71D+02 5.81D+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= 1.04D-14 1.00D-09 XBig12= 1.96D+01 8.00D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">132 vectors produced by pass 2 Test12= 1.04D-14 1.00D-09 XBig12= 2.59D-02 1.70D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">132 vectors produced by pass 3 Test12= 1.04D-14 1.00D-09 XBig12= 9.58D-06 2.38D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">55 vectors produced by pass 4 Test12= 1.04D-14 1.00D-09 XBig12= 4.41D-10 1.55D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 5 Test12= 1.04D-14 1.00D-09 XBig12= 1.26D-14 1.01D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.24D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 586 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 160.83 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">198.810 1.979 143.943 -2.689 3.623 139.748</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">270.979 -5.300 240.339 -11.521 21.648 257.390</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">PT3461.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-05-27T10:07:48.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="66">-18.86964 -14.27163 -14.15965 -10.14278 -10.10959 -10.10195 -10.09028 -10.07660 -10.04258 -10.03941 -10.03445 -9.99583 -9.99361 -9.98880 -9.98116 -9.97464 -9.97035 -1.08862 -1.06231 -0.97739 -0.88426 -0.85818 -0.84970 -0.83432 -0.77871 -0.76465 -0.74741 -0.72697 -0.71868 -0.69825 -0.66707 -0.65075 -0.62447 -0.61480 -0.60384 -0.59246 -0.57242 -0.56682 -0.56231 -0.55329 -0.54011 -0.53222 -0.52625 -0.51610 -0.50853 -0.50600 -0.49725 -0.48800 -0.47962 -0.47939 -0.47115 -0.46895 -0.46663 -0.46335 -0.45269 -0.44155 -0.41724 -0.41265 -0.39288 -0.39260 -0.38390 -0.37238 -0.36225 -0.35676 -0.34079 -0.33602</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="158">-0.16642 -0.11701 -0.09127 -0.07445 -0.07354 -0.07166 -0.06195 -0.05273 -0.04632 -0.03250 -0.02271 -0.01164 -0.00526 -0.00374 0.00269 0.00749 0.01139 0.01648 0.01928 0.02204 0.02714 0.02981 0.03672 0.03919 0.03973 0.04667 0.05097 0.05435 0.05767 0.06911 0.07055 0.07574 0.08310 0.08869 0.09127 0.09349 0.09552 0.10607 0.11910 0.12163 0.12433 0.13307 0.13532 0.13883 0.15342 0.15635 0.17002 0.17242 0.17756 0.18693 0.19364 0.19445 0.20055 0.20365 0.20773 0.21320 0.21615 0.21852 0.23008 0.23385 0.24022 0.24826 0.25377 0.26881 0.27824 0.29217 0.30023 0.31323 0.32033 0.32393 0.33361 0.33945 0.34468 0.35413 0.35836 0.36510 0.37200 0.37618 0.38254 0.39533 0.40149 0.42614 0.45139 0.47045 0.47842 0.48192 0.52309 0.54059 0.55166 0.57226 0.58752 0.61526 0.62619 0.64908 0.68961 0.70507 0.71473 0.74138 0.75639 0.77681 0.78436 0.82174 0.82397 0.84759 0.85114 0.87158 0.88862 0.89982 0.91576 0.92274 0.92607 0.93195 0.93459 0.95940 0.96114 0.96994 0.97990 0.99840 1.00720 1.01817 1.03103 1.03319 1.05862 1.08447 1.08860 1.09234 1.10051 1.10776 1.11971 1.13762 1.15766 1.17308 1.19101 1.22702 1.24921 1.27231 1.33514 1.37996 1.43962 1.47744 1.61503 22.28848 22.36750 22.37406 22.41113 22.43308 22.45963 22.48617 22.49531 22.50055 22.51406 22.54393 22.56978 22.58414 22.59680 31.30741 31.39915 41.44347</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 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 H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="44">-0.268182 -0.403141 -0.106853 -0.169942 -0.117918 -0.022446 -0.507178 -0.540597 -0.470174 -0.456903 0.228318 -0.499879 -0.296646 -0.287747 -0.571984 -0.692871 -0.700943 0.248574 0.253794 0.270628 0.250672 0.205172 0.217330 0.239830 0.219096 0.242425 0.246187 0.215301 0.312056 0.294922 0.268112 0.309895 0.240738 0.256622 0.258762 0.327400 0.248619 0.250093 0.272707 0.242931 0.231901 0.270747 0.245837 0.244732</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">1.00000</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="17">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="17">O N N C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="17">-0.268182 -0.091085 -0.106853 0.078632 0.135876 0.248182 -0.051334 -0.083437 -0.008653 0.004585 0.228318 0.063155 0.253987 0.227637 0.254127 0.054669 0.060372</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">1.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-3.87681916e+00 -4.56070578e-01 -1.07141547e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.98810462e+02 1.97945691e+00 1.43943426e+02 -2.68858267e+00 3.62300663e+00 1.39748353e+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">-11.1731 -4.9568 -0.0005 -0.0002 0.0005 6.1203 16.4121 32.4109 48.1504</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">8.3897 32.3286 47.8912 58.9023 63.3952 98.5382 120.4668 152.0167 186.7117 197.3382 224.1939 243.2030 261.0640 271.6465 280.5687 306.2093 337.8646 342.6017 364.2294 392.0593 417.3655 431.1932 453.0851 481.7456 519.0084 558.6431 599.6022 603.3142 673.5825 716.1317 756.0716 759.2767 787.8757 791.9378 799.1919 829.3179 843.8360 856.1726 879.6093 884.0168 901.9852 924.5517 936.3110 940.5696 954.3305 963.5839 965.8644 988.5322 1011.3765 1020.4756 1026.1528 1029.0645 1052.6079 1072.6295 1085.3573 1108.2882 1109.6606 1112.5627 1135.0870 1145.8075 1154.4740 1165.4073 1172.8790 1204.0794 1207.4556 1214.0837 1227.3957 1246.9621 1267.3314 1269.9550 1280.7207 1283.6352 1291.0953 1300.1670 1310.6321 1315.9693 1326.5961 1344.5545 1361.1162 1369.8124 1375.5657 1410.9121 1415.7144 1425.1019 1446.2824 1458.9480 1460.9780 1466.8925 1470.6605 1473.6525 1475.7154 1478.0440 1482.3916 1484.7445 1485.4497 1489.4215 1495.9415 1505.7525 1620.2202 2980.5113 3000.6284 3002.9964 3007.1443 3007.5735 3020.6240 3022.3080 3028.3771 3030.9617 3038.2811 3052.0084 3061.8079 3069.1910 3072.5966 3079.5368 3084.1334 3088.4934 3091.1202 3093.2117 3095.9953 3097.5606 3099.2597 3119.2518 3122.9636 3143.2782 3149.8379 3517.7000</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="126">3.0859 4.0385 2.6032 3.0203 3.0519 2.4649 2.5077 2.4266 2.5687 2.6799 1.4285 1.2747 1.5827 1.8857 2.8177 2.1241 2.7981 2.3392 2.2865 2.4184 2.3986 2.7660 1.9666 2.5614 2.8821 2.3161 1.8871 2.4837 3.8539 3.5526 3.7354 3.4397 1.5604 1.1854 1.4842 2.4439 2.2465 2.2287 2.2164 2.4049 2.6605 2.8266 2.6268 2.1587 2.0691 2.5058 1.6659 1.8982 1.7704 1.8613 2.0552 2.0673 1.7131 1.9147 2.1863 2.0485 1.1071 1.3898 1.1060 1.6463 1.6951 1.7175 1.7444 1.7183 1.7864 1.3257 1.8177 1.4373 1.3750 1.5085 1.2762 1.4303 1.1489 1.5255 1.4280 1.6135 1.2271 1.3047 1.3233 1.3117 1.2664 1.1983 1.1984 1.1820 1.0787 1.0683 1.1602 1.0636 1.1130 1.0949 1.1335 1.0571 1.0464 1.1618 1.1301 1.1672 1.1415 1.0560 6.4132 1.0673 1.0629 1.0377 1.0375 1.0592 1.0627 1.0331 1.0583 1.0608 1.0618 1.0886 1.1030 1.0915 1.0965 1.1001 1.0965 1.1010 1.1026 1.1010 1.0994 1.1007 1.1017 1.1037 1.1050 1.1058 1.1044 1.0778</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="126">0.0001 0.0025 0.0035 0.0062 0.0072 0.0141 0.0214 0.0330 0.0528 0.0615 0.0423 0.0444 0.0636 0.0820 0.1307 0.1173 0.1882 0.1618 0.1787 0.2190 0.2462 0.3030 0.2379 0.3502 0.4574 0.4259 0.3997 0.5326 1.0302 1.0735 1.2581 1.1683 0.5707 0.4380 0.5585 0.9903 0.9425 0.9625 1.0104 1.1073 1.2753 1.4236 1.3568 1.1252 1.1103 1.3708 0.9156 1.0929 1.0670 1.1420 1.2751 1.2899 1.1183 1.2980 1.5174 1.4825 0.8032 1.0136 0.8395 1.2734 1.3311 1.3744 1.4139 1.4678 1.5345 1.1513 1.6134 1.3168 1.3011 1.4334 1.2334 1.3886 1.1284 1.5194 1.4453 1.6463 1.2724 1.3897 1.4445 1.4501 1.4118 1.4054 1.4151 1.4143 1.3294 1.3398 1.4591 1.3484 1.4183 1.4009 1.4543 1.3607 1.3548 1.5090 1.4692 1.5256 1.5050 1.4107 9.9191 5.5865 5.6383 5.5135 5.5279 5.6450 5.7126 5.5597 5.7185 5.7419 5.7750 5.9741 6.0920 6.0578 6.0992 6.1469 6.1450 6.1875 6.2075 6.2069 6.2088 6.2227 6.2350 6.3271 6.3494 6.4373 6.4558 7.8582</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="126">0.0434 2.1256 0.7852 1.2495 1.1026 3.7765 2.4357 5.7999 0.5707 5.1014 1.7221 0.6541 1.4229 1.4723 13.0187 0.0433 8.9045 3.3818 0.4471 4.2974 0.3117 4.6249 0.8563 3.8642 3.7661 35.1261 34.6859 7.3984 0.4473 3.7363 6.1021 2.2666 32.4491 7.5783 4.1393 10.5689 16.3906 11.4848 2.4012 2.9793 2.5063 5.9449 13.2695 2.8449 3.9301 5.7100 0.8829 3.5640 24.0685 6.3125 29.0675 3.9119 1.4173 2.0562 12.4171 1.0658 0.6251 12.4365 1.7279 3.5767 3.4329 3.5730 8.1180 4.3713 0.4438 4.8165 20.7196 9.7724 1.9607 7.1588 6.3211 1.5228 4.2938 9.6982 3.2391 3.9208 0.4822 6.5440 6.4346 7.3733 5.4877 32.9903 16.3877 70.7571 11.6688 2.5117 35.0973 14.8070 36.7758 64.1124 15.5227 7.1154 52.1709 26.7497 123.4762 52.1046 14.1023 31.9794 188.2637 38.3573 51.0969 5.0664 4.0082 22.8340 44.3166 18.9360 2.9617 5.5342 21.3504 0.9418 5.6629 53.2606 10.2899 29.1505 17.1001 60.4471 4.2259 1.7152 2.6994 23.4565 3.7802 27.0017 5.2297 3.6436 10.5845 36.7809</array>
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                            dataType="xsd:double"
                            dictRef="cc:rottemp"
                            size="3">0.05118 0.00956 0.00933</array>
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.06641 0.19925 0.19437</array>
                     <scalar dataType="xsd:double" dictRef="cc:zpe" units="u:jmol-1">1043918.0</scalar>
                     <array dataType="xsd:double" dictRef="cc:vibtemp" size="126">12.07 46.51 68.90 84.75 91.21 141.77 173.32 218.72 268.64 283.93 322.56 349.91 375.61 390.84 403.68 440.57 486.11 492.93 524.04 564.09 600.50 620.39 651.89 693.12 746.74 803.76 862.69 868.03 969.13 1030.35 1087.82 1092.43 1133.58 1139.42 1149.86 1193.20 1214.09 1231.84 1265.56 1271.90 1297.75 1330.22 1347.14 1353.27 1373.07 1386.38 1389.66 1422.28 1455.14 1468.23 1476.40 1480.59 1514.47 1543.27 1561.59 1594.58 1596.55 1600.73 1633.14 1648.56 1661.03 1676.76 1687.51 1732.40 1737.26 1746.79 1765.95 1794.10 1823.40 1827.18 1842.67 1846.86 1857.60 1870.65 1885.70 1893.38 1908.67 1934.51 1958.34 1970.85 1979.13 2029.99 2036.89 2050.40 2080.88 2099.10 2102.02 2110.53 2115.95 2120.25 2123.22 2126.57 2132.83 2136.21 2137.23 2142.94 2152.32 2166.44 2331.13 4288.29 4317.23 4320.64 4326.60 4327.22 4346.00 4348.42 4357.15 4360.87 4371.40 4391.15 4405.25 4415.88 4420.78 4430.76 4437.37 4443.65 4447.43 4450.44 4454.44 4456.69 4459.14 4487.90 4493.24 4522.47 4531.91 5061.18</array>
                  </list>
               </property>
               <property dictRef="cc:zeropoint">
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                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.correction"
                             units="nonsi:hartree">0.397607</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrener"
                             units="nonsi:hartree">0.415960</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrenthalpy"
                             units="nonsi:hartree">0.416904</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrgfe"
                             units="nonsi:hartree">0.349443</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectzpe"
                             units="nonsi:hartree">-732.810802</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermal"
                             units="nonsi:hartree">-732.792450</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalent"
                             units="nonsi:hartree">-732.791506</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalfe"
                             units="nonsi:hartree">-732.858967</scalar>
                  </list>
               </property>
               <property>
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                        <scalar dataType="xsd:double" dictRef="cc:s.total">141.983</scalar>
                     </list>
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                        <scalar dataType="xsd:double" dictRef="cc:cv.elect">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.elect">0.000</scalar>
                     </list>
                     <list cmlx:templateRef="trans">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.trans">0.889</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.trans">2.981</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.trans">42.318</scalar>
                     </list>
                     <list cmlx:templateRef="rot">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.rot">0.889</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.rot">2.981</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.rot">33.320</scalar>
                     </list>
                     <list cmlx:templateRef="vib">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">259.241</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.vib">65.944</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.vob">66.346</scalar>
                     </list>
                     <list cmlx:templateRef="vibn">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">1</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.593</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.987</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">8.360</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">2</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.594</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.983</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">5.681</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">3</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.595</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.978</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">4.903</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">4</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.596</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.974</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">4.494</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">5</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.597</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.972</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">4.349</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">6</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.604</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.950</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.483</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">7</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.609</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.932</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.093</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">8</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.619</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.900</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.647</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">9</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.632</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.858</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.260</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">10</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.637</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.844</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.158</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">11</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.649</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.804</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.925</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">12</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.659</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.774</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.779</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">13</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.669</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.744</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.655</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">14</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.675</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.726</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.586</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">15</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.680</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.710</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.530</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">16</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.697</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.662</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.383</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">17</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.718</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.600</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.222</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">18</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.722</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.590</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.200</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">19</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.738</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.546</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.104</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">20</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.759</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.487</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.992</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">21</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.780</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.433</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.901</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">22</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.792</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.402</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.855</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">23</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.812</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.354</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.787</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">24</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.838</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.291</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.705</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">25</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.874</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.208</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.612</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">26</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.914</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.121</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.527</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">27</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.958</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.033</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.450</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">28</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.962</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.025</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.444</scalar>
                        </list>
                     </list>
                     <list cmlx:templateRef="totalv0">
                        <scalar dataType="xsd:double" dictRef="cc:q.v0">0.142553e+23</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.v0">22.153977</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.v0">51.011416</scalar>
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                     <list cmlx:templateRef="vibv0">
                        <scalar dataType="xsd:double" dictRef="cc:q.vibv0">0.229538e+08</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.vibv0">7.360855</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.vibv0">16.948995</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:q.elect">0.100000e+01</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.elect">0.000000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.elect">0.000000</scalar>
                     </list>
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                        <scalar dataType="xsd:double" dictRef="cc:q.trans">0.145422e+09</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.trans">8.162631</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.trans">18.795151</scalar>
                     </list>
                     <list cmlx:templateRef="rot">
                        <scalar dataType="xsd:double" dictRef="cc:q.rot">0.427062e+07</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.rot">6.630491</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.rot">15.267270</scalar>
                     </list>
                  </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">-9.8539 -1.1592 -2.7233</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">10.2888</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-38.4548 -91.8188 -99.5961</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.4200 0.8583 -0.6327</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">38.1684 -15.1956 -22.9728 -0.4200 0.8583 -0.6327</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-166.3732 10.3525 -0.8876 -27.2024 -6.6731 -0.8494 -22.6962 -4.9104 -5.0072 -1.8550</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-5248.3437 -813.4423 -664.6194 72.5338 11.7467 -11.8338 -5.2431 0.7003 -1.4915 -1090.9152 -1079.6915 -245.4856 9.5063 3.7022 -4.0899</array>
                  </list>
               </property>
               <property dictRef="cc:virtualorbs">
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               </property>
               <property dictRef="cc:occupiedorbs">
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               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
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                  <scalar dataType="xsd:string" dictRef="cc:electronicstate">1-A</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-733.2084098</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.838E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">8.837E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:ZeroPoint">0.3976074</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Thermal">0.4159598</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C14H27N2O1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">3.8788766 0.0145129 -1.1574816</array>
                  <array dataType="xsd:double"
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      </module>
   </module>
</module>
