<?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-KIMIK2024</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000145901</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">21-Jul-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-4.2620"
                        y3="1.6599"
                        z3="-0.6846"/>
                  <atom elementType="N"
                        id="a2"
                        x3="3.0441"
                        y3="-0.6838"
                        z3="-0.4803"/>
                  <atom elementType="C"
                        id="a3"
                        x3="0.2524"
                        y3="-0.0493"
                        z3="0.3307"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.8837"
                        y3="0.3792"
                        z3="-1.0349"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.4046"
                        y3="0.5925"
                        z3="-0.8348"/>
                  <atom elementType="C" id="a6" x3="0.4773" y3="1.1049" z3="1.3600"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.9876"
                        y3="-1.3450"
                        z3="0.7990"/>
                  <atom elementType="C" id="a8" x3="2.6224" y3="1.7676" z3="0.1415"/>
                  <atom elementType="C" id="a9" x3="1.9055" y3="1.6349" z3="1.4810"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.5200"
                        y3="-1.3203"
                        z3="0.7242"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.2823"
                        y3="-0.2458"
                        z3="0.2305"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.6080"
                        y3="-0.5953"
                        z3="-2.1959"/>
                  <atom elementType="C"
                        id="a13"
                        x3="4.5014"
                        y3="-0.6123"
                        z3="-0.4532"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.0883"
                        y3="0.8088"
                        z3="-0.1873"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.8440"
                        y3="-1.4758"
                        z3="0.5596"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.4689"
                        y3="0.6318"
                        z3="-0.2771"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.2246"
                        y3="-1.6529"
                        z3="0.4699"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-4.0371"
                        y3="-0.5990"
                        z3="0.0515"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.4537"
                        y3="1.3423"
                        z3="-1.3445"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.8164"
                        y3="0.9062"
                        z3="-1.8042"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.1290"
                        y3="0.7934"
                        z3="2.3540"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.1374"
                        y3="1.9751"
                        z3="1.0984"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.6797"
                        y3="-2.1900"
                        z3="0.1690"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.6983"
                        y3="-1.5995"
                        z3="1.8273"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.2518"
                        y3="2.6795"
                        z3="-0.3471"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.6900"
                        y3="1.9460"
                        z3="0.3123"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.4834"
                        y3="1.0094"
                        z3="2.1654"/>
                  <atom elementType="H"
                        id="a28"
                        x3="1.8796"
                        y3="2.6182"
                        z3="1.9682"/>
                  <atom elementType="H"
                        id="a29"
                        x3="2.9314"
                        y3="-0.8686"
                        z3="1.6308"/>
                  <atom elementType="H"
                        id="a30"
                        x3="2.8659"
                        y3="-2.3625"
                        z3="0.7505"/>
                  <atom elementType="H"
                        id="a31"
                        x3="1.0852"
                        y3="-0.2336"
                        z3="-3.1136"/>
                  <atom elementType="H"
                        id="a32"
                        x3="0.9843"
                        y3="-1.6043"
                        z3="-2.0061"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-0.4643"
                        y3="-0.6715"
                        z3="-2.4009"/>
                  <atom elementType="H"
                        id="a34"
                        x3="4.9301"
                        y3="-1.6172"
                        z3="-0.3683"/>
                  <atom elementType="H"
                        id="a35"
                        x3="4.8776"
                        y3="-0.0141"
                        z3="0.3833"/>
                  <atom elementType="H"
                        id="a36"
                        x3="4.8888"
                        y3="-0.1872"
                        z3="-1.3857"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-1.6617"
                        y3="1.7691"
                        z3="-0.4620"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-1.2724"
                        y3="-2.3282"
                        z3="0.9058"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-3.6684"
                        y3="-2.6098"
                        z3="0.7290"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-5.1120"
                        y3="-0.7428"
                        z3="-0.0155"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-3.7048"
                        y3="2.4352"
                        z3="-0.8695"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a1 a41" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a13 a36" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a37" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a38" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a39" order="S"/>
                  <bond atomRefs2="a18 a40" order="S"/>
               </bondArray>
               <formula concise="C 16 H 23 N 1 O 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">222.1772999999999</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C16H23NO/c1-12-15-7-4-8-16(12,9-10-17(15)2)13-5-3-6-14(18)11-13/h3,5-6,11-12,15,18H,4,7-10H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,17,9,15,18,8,6,7,10,14,4,11,16,5,3,2,1/CRV:3.3,5.3,6.3,11.3,13.3,14.3/rA:41ONCCCCCCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s2s4;s3;s3;s5;s6s8;s2s7;s3;s4;s2;s11;s11;s1s14;s15;s16s17;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s12;s13;s13;s13;s14;s15;s17;s18;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25075.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=000145901.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">000145901</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="41">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="41">16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="41">15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="41">0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="41">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="43">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="43">1 1 2 2 2 3 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 12 13 13 13 14 14 15 15 16 17 17 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="43">16 41 5 10 13 4 6 7 11 5 12 19 8 20 9 21 22 10 23 24 9 25 26 27 28 29 30 14 15 31 32 33 34 35 36 16 37 17 38 18 18 39 40</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="43">1.3609 0.9725 1.4709 1.4597 1.4593 1.5643 1.5628 1.5616 1.5505 1.5488 1.5406 1.0992 1.5432 1.099 1.5282 1.0984 1.0971 1.5344 1.0981 1.0981 1.5251 1.0989 1.0958 1.0925 1.0977 1.0933 1.0984 1.3915 1.3917 1.0958 1.0935 1.0944 1.0958 1.095 1.0956 1.3948 1.0861 1.3948 1.0831 1.3949 1.395 1.0862 1.0865</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="43">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="82">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="82">16 5 5 10 4 4 4 6 6 7 3 3 3 5 5 12 2 2 2 4 4 8 3 3 3 9 9 21 3 3 3 10 10 23 5 5 5 9 9 25 6 6 6 8 8 27 2 2 2 7 7 29 3 3 14 4 4 4 31 31 32 2 2 2 34 34 35 11 11 16 11 11 17 1 1 14 15 15 18 16 16 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="82">1 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 15 15 15 16 16 16 17 17 17 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="82">41 10 13 13 6 7 11 7 11 11 5 12 19 12 19 19 4 8 20 8 20 20 9 21 22 21 22 22 10 23 24 23 24 24 9 25 26 25 26 26 8 27 28 27 28 28 7 29 30 29 30 30 14 15 15 31 32 33 32 33 33 34 35 36 35 36 36 16 37 37 17 38 38 14 18 18 18 39 39 17 40 40</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="82">108.9834 114.9064 113.3365 111.3831 108.3362 107.4019 112.1952 110.3364 106.1776 112.3479 108.7382 114.3543 109.148 111.1129 107.4496 105.78 109.7904 116.5444 107.2993 108.978 107.0568 106.727 116.2826 109.9358 110.3739 108.8487 105.512 105.2528 116.2442 109.5381 110.4309 105.3345 108.2089 106.5613 115.0284 107.6376 111.1054 107.7096 109.5875 105.2343 113.5757 110.2057 108.8912 110.5717 108.8435 104.3181 113.9429 111.6552 108.6889 110.001 107.3406 104.6946 119.7805 119.7519 120.4676 110.145 113.0338 111.1337 107.4627 107.0263 107.7854 110.3153 112.5836 110.874 107.901 106.4647 108.4659 119.7673 121.2328 118.9929 119.7703 123.9277 116.2948 120.0169 119.9826 120.0005 119.9924 120.0632 119.9441 120.002 120.3468 119.6512</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="82">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="131">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="131">41 41 10 10 10 13 13 13 5 5 5 13 13 13 5 5 5 10 10 10 6 6 6 7 7 7 11 11 11 4 4 4 7 7 7 11 11 11 4 4 4 6 6 6 11 11 11 4 4 6 6 7 7 3 3 3 12 12 12 19 19 19 3 3 3 5 5 5 19 19 19 2 2 2 4 4 4 20 20 20 3 3 3 21 21 21 22 22 22 3 3 3 23 23 23 24 24 24 5 5 5 25 25 25 26 26 26 3 3 15 15 3 3 14 14 11 11 37 37 11 11 38 38 1 1 14 14 15 15 39 39</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="131">1 1 2 2 2 2 2 2 2 2 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 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="131">16 16 5 5 5 5 5 5 10 10 10 10 10 10 13 13 13 13 13 13 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 5 5 5 5 5 5 5 5 5 12 12 12 12 12 12 12 12 12 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="131">14 18 4 8 20 4 8 20 7 29 30 7 29 30 34 35 36 34 35 36 5 12 19 5 12 19 5 12 19 9 21 22 9 21 22 9 21 22 10 23 24 10 23 24 10 23 24 14 15 14 15 14 15 2 8 20 2 8 20 2 8 20 31 32 33 31 32 33 31 32 33 9 25 26 9 25 26 9 25 26 8 27 28 8 27 28 8 27 28 2 29 30 2 29 30 2 29 30 6 27 28 6 27 28 6 27 28 16 37 16 37 17 38 17 38 1 18 1 18 18 39 18 39 17 40 17 40 16 40 16 40</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="131">-0.0352 179.9302 -58.2865 66.1921 -174.2992 172.0617 -63.4597 56.0489 45.6582 -79.7193 165.2929 176.2634 50.8859 -64.102 -169.5998 69.8055 -51.9134 58.9865 -61.6082 176.6729 61.4802 -173.6945 -55.4548 -57.6998 67.1255 -174.6348 178.3668 -56.8079 61.4318 -50.4139 -174.6365 69.6912 66.899 -57.3236 -172.9959 -171.1126 64.6648 -51.0075 47.1324 -72.0649 170.8733 -70.7567 170.0461 52.9842 170.9727 51.7754 -65.2864 -58.191 121.8318 59.9821 -119.995 -179.3201 0.7028 64.6584 -64.0964 -179.1757 -62.0525 169.1927 54.1134 -177.3265 53.9188 -61.1606 -179.6192 -59.4008 61.9446 -56.0612 64.1573 -174.4973 60.2439 -179.5377 -58.1923 -70.4028 169.549 54.8236 54.4887 -65.5594 179.7151 169.7811 49.7329 -64.9925 40.6285 -84.0609 162.0811 165.4079 40.7185 -73.1395 -82.0574 153.2532 39.3952 -40.8921 85.3575 -161.2858 80.5629 -153.1876 -39.8308 -165.7746 -39.525 73.8317 -42.1913 82.3009 -163.6705 77.8172 -157.6907 -43.6621 -168.2034 -43.7112 70.3174 -179.9881 0.9892 -0.0111 -179.0338 179.985 1.0004 0.008 -178.9766 179.9734 0.008 -0.9819 179.0527 -0.0018 -179.7808 179.0584 -0.7206 -179.9673 -0.0248 -0.0019 179.9406 -0.0012 -179.9441 179.7781 -0.1648</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="131">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">246</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">246</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">41</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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= 11935 NPrTT= 59787 LenC2= 11112 LenP2D= 36741.</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= 226 RedAO= T EigKep= 5.18D-04 NBF= 226</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226</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 7 out of a maximum of 246</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="117">0.00171 0.00363 0.00490 0.00528 0.00680 0.00905 0.01169 0.01312 0.01712 0.01804 0.02085 0.02154 0.02157 0.02158 0.02162 0.02172 0.02181 0.02192 0.02208 0.02227 0.02594 0.03254 0.03671 0.03938 0.04078 0.04304 0.04573 0.04700 0.04798 0.04831 0.05090 0.05339 0.05369 0.05529 0.05548 0.05702 0.05817 0.06527 0.06655 0.07012 0.07515 0.07937 0.08236 0.08413 0.08438 0.08807 0.08962 0.09118 0.09535 0.09890 0.11149 0.12088 0.12847 0.14843 0.15326 0.15509 0.15978 0.16000 0.16000 0.16000 0.16000 0.16013 0.16026 0.16092 0.16395 0.16806 0.17622 0.18474 0.20086 0.22005 0.22294 0.23649 0.24595 0.24901 0.25320 0.25726 0.26236 0.26922 0.27477 0.27899 0.28588 0.29095 0.29608 0.31495 0.33544 0.33776 0.33817 0.33855 0.33864 0.33879 0.33896 0.33937 0.34128 0.34133 0.34150 0.34167 0.34172 0.34198 0.34302 0.34387 0.34448 0.34565 0.34716 0.35155 0.35264 0.35286 0.35301 0.36896 0.37561 0.42362 0.43144 0.44987 0.46550 0.47334 0.48282 0.51773 0.52950</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.66411135D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00072725 0.00000043</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000035 0.00000012</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="256">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="256">2.66388 1.86970 2.80902 2.79234 2.77686 2.97202 2.97345 2.94843 2.92959 2.93714 2.91658 2.09861 2.95021 2.09858 2.92965 2.09408 2.09458 2.92364 2.09056 2.09278 2.92948 2.09795 2.09363 2.08606 2.09444 2.11156 2.09667 2.68685 2.68082 2.09118 2.08452 2.08675 2.09101 2.11599 2.08886 2.66807 2.07666 2.67537 2.06486 2.67039 2.65958 2.07093 2.06677 1.93183 2.02305 2.00594 1.96812 1.88367 1.88227 1.94812 1.96332 1.85498 1.93193 1.88743 2.00175 1.87936 1.94844 1.85241 1.88750 1.91044 2.02792 1.84591 1.91924 1.88059 1.87290 2.02436 1.89936 1.87035 1.91789 1.89351 1.85004 2.01635 1.88324 1.92086 1.89017 1.88044 1.86726 1.98051 1.87379 1.91976 1.90902 1.92060 1.85538 1.96847 1.92282 1.89329 1.91811 1.90988 1.84710 1.96720 1.95717 1.87945 1.92330 1.88908 1.84146 2.08687 2.14290 2.05238 1.92159 1.93433 1.94864 1.87203 1.88327 1.90163 1.91258 1.99179 1.91602 1.87313 1.88450 1.88252 2.11359 2.09275 2.07680 2.11086 2.10196 2.07036 2.13666 2.03519 2.11133 2.11469 2.08648 2.08202 2.06350 2.08559 2.13410 0.00675 -3.13502 -1.00547 1.18080 -3.02709 2.93114 -1.16577 0.90953 0.80070 -1.38189 2.88304 -3.11915 0.98145 -1.03681 -2.90380 1.27857 -0.83691 1.00810 -1.09272 3.07499 1.08555 -3.01091 -0.90921 -1.03974 1.14698 -3.03451 3.11773 -0.97874 1.12296 -0.92016 -3.09260 1.19726 1.15419 -1.01824 -3.01157 -3.01214 1.09861 -0.89472 0.87516 -1.24238 3.00910 -1.20002 2.96563 0.93392 3.01087 0.89333 -1.13837 -0.84050 2.35108 1.20905 -1.88255 -2.93728 0.25430 1.11371 -1.13400 3.11313 -1.10419 2.93128 0.89523 3.12621 0.87850 -1.15755 2.98400 -1.23086 0.89256 -1.14475 0.92357 3.04700 0.88680 2.95512 -1.20464 -1.21262 2.95901 0.94729 0.96917 -1.14238 3.12909 3.01004 0.89849 -1.11323 0.75760 -1.39268 2.87614 2.92046 0.77017 -1.24419 -1.34740 2.78550 0.77113 -0.74249 1.45843 -2.81924 1.37131 -2.71096 -0.70544 -2.89785 -0.69693 1.30859 -0.76125 1.39166 -2.87034 1.33037 -2.79991 -0.77872 -2.92070 -0.76780 1.25339 -3.09893 0.05219 -0.00476 -3.13683 3.09353 -0.05045 0.00100 3.14020 -3.13554 0.00624 -0.00339 3.13839 0.00140 -3.14106 -3.13784 0.00288 3.13807 -0.00143 -0.00369 3.13999 -0.00008 3.13937 -3.14080 -0.00136</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">0.000093 0.000022 0.004885 0.000727</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-4.481543e-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="43">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="43">1 1 2 2 2 3 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 12 13 13 13 14 14 15 15 16 17 17 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="43">16 41 5 10 13 4 6 7 11 5 12 19 8 20 9 21 22 10 23 24 9 25 26 27 28 29 30 14 15 31 32 33 34 35 36 16 37 17 38 18 18 39 40</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="43">1.4097 0.9894 1.4865 1.4776 1.4694 1.5727 1.5735 1.5602 1.5503 1.5543 1.5434 1.1105 1.5612 1.1105 1.5503 1.1081 1.1084 1.5471 1.1063 1.1075 1.5502 1.1102 1.1079 1.1039 1.1083 1.1174 1.1095 1.4218 1.4186 1.1066 1.1031 1.1043 1.1065 1.1197 1.1054 1.4119 1.0989 1.4157 1.0927 1.4131 1.4074 1.0959 1.0937</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="43">-DE/DX =   -0.0001|-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 =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-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 =    0.0001|-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</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="82">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="82">16 5 5 10 4 4 4 6 6 7 3 3 3 5 5 12 2 2 2 4 4 8 3 3 3 9 9 21 3 3 3 10 10 23 5 5 5 9 9 25 6 6 6 8 8 27 2 2 2 7 7 29 3 3 14 4 4 4 31 31 32 2 2 2 34 34 35 11 11 16 11 11 17 1 1 14 15 15 18 16 16 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="82">1 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 15 15 15 16 16 16 17 17 17 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="82">41 10 13 13 6 7 11 7 11 11 5 12 19 12 19 19 4 8 20 8 20 20 9 21 22 21 22 22 10 23 24 23 24 24 9 25 26 25 26 26 8 27 28 27 28 28 7 29 30 29 30 30 14 15 15 31 32 33 32 33 33 34 35 36 35 36 36 16 37 37 17 38 38 14 18 18 18 39 39 17 40 40</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="82">110.686 115.9125 114.9322 112.765 107.9264 107.8461 111.6191 112.4902 106.2825 110.6912 108.1416 114.6916 107.6796 111.6373 106.1353 108.1455 109.46 116.1911 105.763 109.9643 107.7499 107.3091 115.9872 108.8251 107.1632 109.8869 108.49 105.9996 115.5281 107.9016 110.0571 108.2987 107.741 106.9862 113.4751 107.3601 109.9943 109.3785 110.0426 106.3056 112.785 110.1697 108.4777 109.8996 109.4282 105.8309 112.712 112.1374 107.6848 110.197 108.2364 105.5077 119.5689 122.7793 117.5928 110.0992 110.8288 111.6489 107.2597 107.9035 108.9555 109.5825 114.1212 109.7798 107.3226 107.9739 107.8606 121.1 119.9057 118.9921 120.9433 120.4335 118.6231 122.4215 116.608 120.9705 121.1627 119.5463 119.291 118.2299 119.4953 122.2747</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="82">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="130">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="130">41 41 10 10 10 13 13 13 5 5 5 13 13 13 5 5 5 10 10 10 6 6 6 7 7 7 11 11 11 4 4 4 7 7 7 11 11 11 4 4 4 6 6 6 11 11 11 4 4 6 6 7 7 3 3 3 12 12 12 19 19 19 3 3 3 5 5 5 19 19 19 2 2 2 4 4 4 20 20 20 3 3 3 21 21 21 22 22 22 3 3 3 23 23 23 24 24 24 5 5 5 25 25 25 26 26 26 3 3 15 15 3 3 14 14 11 11 37 37 11 11 38 38 1 1 14 14 15 15 39</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="130">1 1 2 2 2 2 2 2 2 2 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 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="130">16 16 5 5 5 5 5 5 10 10 10 10 10 10 13 13 13 13 13 13 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 5 5 5 5 5 5 5 5 5 12 12 12 12 12 12 12 12 12 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="130">14 18 4 8 20 4 8 20 7 29 30 7 29 30 34 35 36 34 35 36 5 12 19 5 12 19 5 12 19 9 21 22 9 21 22 9 21 22 10 23 24 10 23 24 10 23 24 14 15 14 15 14 15 2 8 20 2 8 20 2 8 20 31 32 33 31 32 33 31 32 33 9 25 26 9 25 26 9 25 26 8 27 28 8 27 28 8 27 28 2 29 30 2 29 30 2 29 30 6 27 28 6 27 28 6 27 28 16 37 16 37 17 38 17 38 1 18 1 18 18 39 18 39 17 40 17 40 16 40 16</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="130">0.3866 -179.6235 -57.6093 67.655 -173.4395 167.9422 -66.7936 52.112 45.8768 -79.1762 165.1863 -178.7142 56.2329 -59.4047 -166.3754 73.2564 -47.9512 57.7598 -62.6083 176.184 62.1976 -172.5126 -52.094 -59.5729 65.7169 -173.8645 178.6327 -56.0775 64.3411 -52.7214 -177.1928 68.5978 66.1303 -58.3411 -172.5505 -172.5828 62.9457 -51.2636 50.1429 -71.1832 172.4087 -68.7558 169.9181 53.51 172.5102 51.184 -65.2241 -48.1573 134.7069 69.2736 -107.8622 -168.2939 14.5703 63.811 -64.9732 178.3695 -63.2656 167.9501 51.2928 179.1186 50.3343 -66.323 170.9709 -70.5231 51.1402 -65.5893 52.9167 174.58 50.81 169.316 -69.0207 -69.4782 169.539 54.2759 55.5293 -65.4535 179.2835 172.4623 51.4795 -63.7835 43.4075 -79.7948 164.7905 167.33 44.1277 -71.287 -77.2005 159.5971 44.1825 -42.5417 83.5616 -161.5306 78.5702 -155.3264 -40.4187 -166.0343 -39.9309 74.9768 -43.6163 79.7362 -164.4584 76.2246 -160.4229 -44.6175 -167.344 -43.9916 71.8138 -177.5557 2.99 -0.2727 -179.727 177.2463 -2.8908 0.0571 179.92 -179.6531 0.3574 -0.194 179.8166 0.0803 -179.9697 -179.785 0.1651 179.7984 -0.082 -0.2115 179.9081 -0.0045 179.8724 -179.9547</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="130">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-4.2620"
                                 y3="1.6599"
                                 z3="-0.6846">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="3.0441"
                                 y3="-0.6838"
                                 z3="-0.4803">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.2524"
                                 y3="-0.0493"
                                 z3="0.3307">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.8837"
                                 y3="0.3792"
                                 z3="-1.0349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.4046"
                                 y3="0.5925"
                                 z3="-0.8348">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a6" x3="0.4773" y3="1.1049" z3="1.3600">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.9876"
                                 y3="-1.3450"
                                 z3="0.7990">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a8" x3="2.6224" y3="1.7676" z3="0.1415">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a9" x3="1.9055" y3="1.6349" z3="1.4810">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.5200"
                                 y3="-1.3203"
                                 z3="0.7242">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.2823"
                                 y3="-0.2458"
                                 z3="0.2305">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.6080"
                                 y3="-0.5953"
                                 z3="-2.1959">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="4.5014"
                                 y3="-0.6123"
                                 z3="-0.4532">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.0883"
                                 y3="0.8088"
                                 z3="-0.1873">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.8440"
                                 y3="-1.4758"
                                 z3="0.5596">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.4689"
                                 y3="0.6318"
                                 z3="-0.2771">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.2246"
                                 y3="-1.6529"
                                 z3="0.4699">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.0371"
                                 y3="-0.5990"
                                 z3="0.0515">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.4537"
                                 y3="1.3423"
                                 z3="-1.3445">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.8164"
                                 y3="0.9062"
                                 z3="-1.8042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.1290"
                                 y3="0.7934"
                                 z3="2.3540">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.1374"
                                 y3="1.9751"
                                 z3="1.0984">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.6797"
                                 y3="-2.1900"
                                 z3="0.1690">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.6983"
                                 y3="-1.5995"
                                 z3="1.8273">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.2518"
                                 y3="2.6795"
                                 z3="-0.3471">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.6900"
                                 y3="1.9460"
                                 z3="0.3123">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.4834"
                                 y3="1.0094"
                                 z3="2.1654">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.8796"
                                 y3="2.6182"
                                 z3="1.9682">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.9314"
                                 y3="-0.8686"
                                 z3="1.6308">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.8659"
                                 y3="-2.3625"
                                 z3="0.7505">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="1.0852"
                                 y3="-0.2336"
                                 z3="-3.1136">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="0.9843"
                                 y3="-1.6043"
                                 z3="-2.0061">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-0.4643"
                                 y3="-0.6715"
                                 z3="-2.4009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.9301"
                                 y3="-1.6172"
                                 z3="-0.3683">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="4.8776"
                                 y3="-0.0141"
                                 z3="0.3833">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="4.8888"
                                 y3="-0.1872"
                                 z3="-1.3857">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-1.6617"
                                 y3="1.7691"
                                 z3="-0.4620">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-1.2724"
                                 y3="-2.3282"
                                 z3="0.9058">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-3.6684"
                                 y3="-2.6098"
                                 z3="0.7290">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-5.1120"
                                 y3="-0.7428"
                                 z3="-0.0155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-3.7048"
                                 y3="2.4352"
                                 z3="-0.8695">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a1 a41" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a37" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a38" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a39" order="S"/>
                           <bond atomRefs2="a18 a40" order="S"/>
                        </bondArray>
                        <formula concise="C 16 H 23 N 1 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">222.1772999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H23NO/c1-12-15-7-4-8-16(12,9-10-17(15)2)13-5-3-6-14(18)11-13/h3,5-6,11-12,15,18H,4,7-10H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,17,9,15,18,8,6,7,10,14,4,11,16,5,3,2,1/CRV:3.3,5.3,6.3,11.3,13.3,14.3/rA:41ONCCCCCCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s2s4;s3;s3;s5;s6s8;s2s7;s3;s4;s2;s11;s11;s1s14;s15;s16s17;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s12;s13;s13;s13;s14;s15;s17;s18;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="861">0.000000 7.675530 0.000000 4.932748 2.975550 0.000000 5.314239 2.470805 1.564294 0.000000 6.753181 1.470909 2.530269 1.548765 0.000000 5.191279 3.629685 1.562759 2.535221 2.965499 0.000000 6.228065 2.510575 1.561622 2.519296 2.903635 2.564593 0.000000 6.934624 2.563948 2.992294 2.516873 1.543198 2.554480 3.576752 0.000000 6.536704 3.243374 2.625349 2.991757 2.588171 1.528168 3.191781 1.525062 0.000000 7.540679 1.459669 2.629124 2.942824 2.470345 3.233954 1.534423 3.144066 3.111842 0.000000 3.653452 4.406225 1.550470 2.585231 3.928211 2.489247 2.585320 4.394130 3.906770 3.981931 0.000000 5.575559 2.980889 2.609267 1.540643 2.547790 3.943626 3.110558 3.886456 4.491870 3.564878 3.095610 0.000000 9.056137 1.459305 4.357232 3.795945 2.448210 4.736016 3.801532 3.090022 3.940778 2.411116 5.835491 4.265660 0.000000 2.386766 5.353058 2.546279 3.120219 4.544468 3.010667 3.882371 4.818517 4.406371 5.157551 1.391537 3.643625 6.746434 0.000000 4.150587 5.059859 2.546015 3.663851 4.926745 3.562174 2.844711 5.535628 4.958244 4.369871 1.391659 3.792145 6.483479 2.415976 0.000000 1.360902 6.647651 3.831630 4.425290 5.900049 4.298420 4.992607 6.210411 5.742935 6.378105 2.410199 4.669977 8.068735 1.394794 2.789685 0.000000 3.658376 6.413941 3.831506 4.824104 6.199351 4.701255 4.236241 6.781967 6.176559 5.759837 2.410347 4.786839 7.850225 2.789813 1.394800 2.416101 0.000000 2.386431 7.101647 4.333582 5.133363 6.610650 4.999525 5.134480 7.068086 6.507555 6.630864 2.783112 5.160211 8.553413 2.415936 2.415912 1.394883 1.394962 0.000000 4.772228 3.400308 2.187091 1.099233 2.151280 2.715002 3.478681 2.663144 3.190108 3.954561 2.831322 2.122024 4.582440 2.843501 4.104474 4.126856 5.078697 5.087705 0.000000 7.205922 2.081504 3.470573 2.145899 1.098965 3.939928 3.897315 2.136678 3.486156 3.382006 4.718734 2.699067 2.640127 5.165262 5.742891 6.473973 6.943645 7.258079 2.446193 0.000000 5.409694 4.325874 2.195248 3.496538 3.922647 1.098354 2.779923 3.472933 2.150861 3.583414 2.753354 4.781163 5.382773 3.372664 3.501695 4.460234 4.558602 4.959503 3.753082 4.952320 0.000000 4.504527 4.436664 2.199887 2.853158 3.480030 1.097059 3.518285 2.928346 2.106077 4.249878 2.645079 4.244407 5.533585 2.611377 3.887351 3.846472 4.805018 4.788491 2.591832 4.276981 1.744682 0.000000 6.322243 2.877606 2.188910 2.844605 3.424208 3.509389 1.098056 4.408791 4.225374 2.109817 2.762814 2.853237 4.181108 4.096532 2.651737 5.037107 3.952540 4.979286 3.849533 4.247995 3.738739 4.345054 0.000000 6.444991 3.415597 2.200400 3.484511 3.847480 2.753360 1.098119 4.228646 3.469668 2.147876 2.881848 4.147615 4.542996 4.198055 2.843528 5.174240 4.151449 5.155432 4.332936 4.894147 2.515449 3.742653 1.760396 0.000000 6.601748 3.457928 3.450125 2.763358 2.148667 2.922739 4.371310 1.098925 2.133791 4.149460 4.623945 4.104200 3.988471 4.728797 5.904591 6.076544 7.030515 7.103359 2.452769 2.363579 3.919132 2.879918 5.142945 5.044920 0.000000 8.019350 2.821569 3.974752 3.484986 2.190903 3.482322 4.286085 1.095796 2.155709 3.493891 5.434560 4.716778 2.790924 5.910294 6.511146 7.302353 7.796705 8.139602 3.685523 2.514743 4.263537 3.907402 5.117513 4.880171 1.743918 0.000000 7.351603 3.190774 3.076415 3.632921 3.030052 2.163845 3.106069 2.165724 1.092530 2.739690 4.415865 5.011300 3.682296 5.145472 5.242252 6.445018 6.522563 7.040770 4.068157 3.984879 2.371798 2.989926 4.180324 3.179191 3.025810 2.401475 0.000000 6.758324 4.272519 3.527711 3.876022 3.497984 2.150914 4.227251 2.147581 1.097686 4.179645 4.606486 5.411403 4.813849 4.864601 5.710533 6.131363 6.822027 7.002246 3.825584 4.247298 2.557995 2.288759 5.272160 4.382273 2.345827 2.543896 1.729653 0.000000 7.968651 2.122168 3.088455 3.585532 2.914020 3.160798 2.167304 3.043525 2.709691 1.093255 4.483747 4.485144 2.621764 5.596119 4.931593 6.845080 6.313410 7.150305 4.458642 3.868122 3.337470 4.217536 2.992175 2.357872 4.118611 3.199358 2.003343 3.657581 0.000000 8.309403 2.089176 3.515325 3.825400 3.384967 4.254382 2.136743 4.181854 4.175548 1.098417 4.685977 4.111251 2.680849 5.956569 4.796440 7.081771 6.138115 7.158906 4.892165 4.148896 4.474543 5.287307 2.268781 2.537746 5.196500 4.408439 3.676678 5.221394 1.735211 0.000000 6.170732 3.312739 3.548341 2.176493 2.759744 4.708951 4.068559 4.118672 5.027378 4.238900 4.097342 1.095774 4.346443 4.440826 4.859596 5.434563 5.781891 6.032357 2.451931 2.451678 5.644794 4.910606 3.842837 5.140804 4.183375 4.824151 5.600701 5.881201 5.130401 4.757560 0.000000 6.318625 2.723630 2.900748 2.210797 2.866204 4.350568 2.817061 4.320332 4.847772 3.145404 3.461990 1.093484 3.970586 4.309519 3.820813 5.274521 4.883419 5.518950 3.066220 3.114477 5.048859 4.869110 2.273078 3.844057 4.765478 5.029952 5.145886 5.867378 4.190405 3.422591 1.765094 0.000000 4.775315 3.999716 2.891787 2.187928 3.504419 4.264572 3.577845 4.684093 5.099469 4.369581 2.788299 1.094376 5.334343 3.119085 3.363782 3.903427 4.101694 4.334100 2.452365 3.688927 5.010690 4.399597 3.196711 4.482243 4.777499 5.609899 5.689065 5.950212 5.274868 4.886823 1.760866 1.767604 0.000000 9.763920 2.107315 4.982749 4.561066 3.388000 5.497661 4.120678 4.128226 4.810849 2.662759 6.390087 4.802598 1.095817 7.428067 6.838817 8.695373 8.197743 9.034580 5.454334 3.591251 6.022663 6.382428 4.322348 4.767505 5.063138 3.833726 4.393746 5.718688 2.924313 2.463353 4.922832 4.272223 5.841692 0.000000 9.352806 2.134485 4.625633 4.256432 2.822669 4.644216 4.132336 2.884242 3.571768 2.716735 6.166150 5.021907 1.095035 7.037507 6.880956 8.397463 8.266729 8.940027 4.939231 3.143351 5.204317 5.442289 4.733163 4.697359 3.831943 2.292908 3.155254 4.292891 2.464573 3.113961 5.163215 4.836916 6.059690 1.771324 0.000000 9.361648 2.114067 4.945832 4.060135 2.661329 5.354412 4.618742 3.360082 4.520851 3.368502 6.379499 4.375868 1.095603 7.148993 7.125677 8.470591 8.450964 9.050238 4.691607 2.380233 6.132098 6.009075 4.913738 5.466100 4.031182 2.978400 4.452877 5.307937 3.659917 3.658880 4.177938 4.199784 5.469996 1.755480 1.777484 0.000000 2.612094 5.306751 2.756580 2.956196 4.249490 2.887242 4.278613 4.326399 4.064256 5.332736 2.164099 3.707875 6.607189 1.086105 3.406798 2.143271 3.875716 3.393244 2.331498 4.753891 3.476845 2.191067 4.642713 4.707224 4.019641 5.410317 4.966108 4.378087 5.695072 6.248155 4.311293 4.556906 3.339106 7.411318 6.830577 6.898506 0.000000 5.231828 4.822603 2.801632 3.968009 5.008044 3.879939 2.466919 5.703437 5.112344 3.928249 2.189182 4.019874 6.174784 3.420721 1.083128 3.871106 2.111190 3.370983 4.638517 5.875690 3.715588 4.454628 2.091093 2.294303 6.250344 6.576203 5.179981 5.960761 4.508657 4.141355 5.108934 3.754449 3.785756 6.371802 6.591704 6.913410 4.337084 0.000000 4.536625 7.087280 4.699731 5.724254 7.041415 5.602141 4.825241 7.686413 7.046371 6.321323 3.395655 5.558853 8.493129 3.875971 2.154783 3.400001 1.086162 2.153663 6.075377 7.799486 5.351882 5.798769 4.404067 4.614655 8.011458 8.664583 7.280556 7.723206 6.884939 6.539013 6.558095 5.489938 4.880526 8.724880 8.938192 9.141478 4.961864 2.418961 0.000000 2.634988 8.169546 5.420109 6.184374 7.678122 6.045351 6.183136 8.133124 7.558986 7.689479 3.869642 6.123259 9.624244 3.402902 3.398213 2.158179 2.150854 1.086544 6.090230 8.293261 5.953362 5.777058 5.972622 6.155439 8.126970 9.209359 8.094234 8.007113 8.211115 8.176617 6.947143 6.470668 5.224589 10.086269 10.024079 10.109507 4.291104 4.254975 2.474662 0.000000 0.972497 7.444951 4.824174 5.030788 6.381341 4.922431 6.252393 6.442148 6.135210 7.442566 3.777071 5.435394 8.763691 2.392414 4.560792 1.912809 4.328643 3.188265 4.325873 6.762955 5.271099 4.100081 6.457151 6.552772 5.984452 7.504601 7.038277 6.266702 7.823410 8.295567 5.924743 6.292621 4.743165 9.551683 9.012556 8.999634 2.187236 5.635445 5.292311 3.578996 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.9154143 0.2597256 0.2446542</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="62">-9.90574 -9.90486 -9.90023 -9.89622 -9.89431 -9.89091 -9.89072 -9.88438 -9.88409 -9.88295 -9.88128 -9.87992 -9.86120 -0.98951 -0.84408 -0.78491 -0.75010 -0.70786 -0.68773 -0.67893 -0.66928 -0.64131 -0.60959 -0.59888 -0.56829 -0.55379 -0.54134 -0.52130 -0.51502 -0.48670 -0.45903 -0.44466 -0.43054 -0.42308 -0.41158 -0.40277 -0.39699 -0.38660 -0.38264 -0.37685 -0.37091 -0.36268 -0.35643 -0.34767 -0.33717 -0.32845 -0.32376 -0.32281 -0.31758 -0.31066 -0.30491 -0.30037 -0.29453 -0.28786 -0.28468 -0.27491 -0.25653 -0.25165 -0.24601 -0.21546 -0.19172 -0.14936</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="159">-0.03081 -0.01242 0.03760 0.06885 0.08122 0.09586 0.10301 0.10575 0.11163 0.11388 0.11865 0.12278 0.12579 0.12979 0.13603 0.14346 0.15151 0.15212 0.15971 0.16524 0.17496 0.17582 0.18018 0.18279 0.19019 0.19151 0.19426 0.20407 0.20674 0.21240 0.21948 0.22270 0.23015 0.23070 0.23553 0.24260 0.25068 0.25365 0.26044 0.26181 0.27070 0.27504 0.28276 0.28682 0.29473 0.30259 0.31088 0.31721 0.33335 0.33517 0.34139 0.34388 0.35731 0.36085 0.36485 0.37314 0.37934 0.38610 0.38956 0.39655 0.40167 0.41226 0.41610 0.42268 0.42461 0.43567 0.44633 0.45563 0.46702 0.47025 0.48165 0.48789 0.50300 0.51149 0.51911 0.52119 0.52949 0.54147 0.55048 0.56741 0.57420 0.58448 0.59574 0.61520 0.63940 0.64930 0.66192 0.67470 0.68101 0.68378 0.70715 0.73358 0.74002 0.77130 0.79847 0.81609 0.85155 0.86463 0.88450 0.89934 0.91167 0.92915 0.94042 0.95108 0.96302 0.96973 0.98592 0.99835 1.02162 1.03379 1.03843 1.04890 1.05228 1.07526 1.09062 1.10051 1.10371 1.11978 1.13637 1.13878 1.15602 1.17179 1.18351 1.18758 1.19284 1.21486 1.22120 1.24348 1.25279 1.26923 1.31168 1.34015 1.34702 1.40064 1.41788 1.46744 1.48894 1.52001 1.59667 1.70115 1.73430 22.34423 22.51062 22.55884 22.58030 22.60329 22.61516 22.63112 22.65100 22.68322 22.69210 22.70906 22.72041 22.72456 22.74916 22.78457 22.82312 31.57907 41.52835</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="226">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226</array>
                     <array dataType="xsd:string"
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                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">14  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">15  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">16  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">17  C  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">18  C  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">39  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">40  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">41  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="226">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="226">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   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
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                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">2.1253 1.2675 0.6098</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.5486</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-115.8165 -100.5545 -111.8792</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">1.5149 0.8598 -5.3349</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-6.3998 8.8623 -2.4625 1.5149 0.8598 -5.3349</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">29.1755 8.8639 0.6490 -33.0987 -20.0149 6.2931 -4.6190 5.1894 0.3136 3.1726</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4844.4082 -967.4743 -761.0675 129.0923 -65.6378 -54.7371 -35.5288 -6.1630 -10.6945 -902.8630 -940.6288 -302.6436 -29.0489 11.8840 -0.4152</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-4.303934"
                                 y3="1.549565"
                                 z3="-0.992113">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="3.067148"
                                 y3="-0.638869"
                                 z3="-0.478507">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.277199"
                                 y3="-0.069737"
                                 z3="0.351443">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.888984"
                                 y3="0.428262"
                                 z3="-1.009139">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.412191"
                                 y3="0.65617"
                                 z3="-0.800218">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.483835"
                                 y3="1.066551"
                                 z3="1.420084">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.999322"
                                 y3="-1.396119"
                                 z3="0.743372">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.642766"
                                 y3="1.8167"
                                 z3="0.218263">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.932712"
                                 y3="1.594899"
                                 z3="1.578335">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.545318"
                                 y3="-1.349363"
                                 z3="0.707374">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.25335"
                                 y3="-0.290861"
                                 z3="0.242528">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.61164"
                                 y3="-0.492698"
                                 z3="-2.216188">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="4.53559"
                                 y3="-0.619874"
                                 z3="-0.529459">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.067973"
                                 y3="0.716905"
                                 z3="-0.342597">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.901617"
                                 y3="-1.442493"
                                 z3="0.758274">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.470658"
                                 y3="0.57171"
                                 z3="-0.411942">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.309142"
                                 y3="-1.578059"
                                 z3="0.688727">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.1092"
                                 y3="-0.577811"
                                 z3="0.1055">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.454832"
                                 y3="1.426531"
                                 z3="-1.22882">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.842634"
                                 y3="0.978792"
                                 z3="-1.771755">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.10332"
                                 y3="0.710993"
                                 z3="2.398224">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.169088"
                                 y3="1.913174"
                                 z3="1.127722">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.659447"
                                 y3="-2.186617"
                                 z3="0.048066">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.694753"
                                 y3="-1.70788"
                                 z3="1.761455">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.260694"
                                 y3="2.748408"
                                 z3="-0.24913">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.728271"
                                 y3="1.971011"
                                 z3="0.377357">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.524211"
                                 y3="0.902732"
                                 z3="2.202525">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.898688"
                                 y3="2.551642"
                                 z3="2.136798">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.940697"
                                 y3="-0.922914"
                                 z3="1.661513">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.923415"
                                 y3="-2.391762"
                                 z3="0.66919">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.930401"
                                 y3="0.002164"
                                 z3="-3.153248">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="1.182765"
                                 y3="-1.432634"
                                 z3="-2.131784">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-0.462404"
                                 y3="-0.73253"
                                 z3="-2.307315">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.920404"
                                 y3="-1.657287"
                                 z3="-0.521489">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="5.016175"
                                 y3="-0.079433"
                                 z3="0.325389">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="4.871181"
                                 y3="-0.138769"
                                 z3="-1.466353">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-1.605091"
                                 y3="1.622889"
                                 z3="-0.757992">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-1.320368"
                                 y3="-2.246145"
                                 z3="1.216788">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-3.786173"
                                 y3="-2.477225"
                                 z3="1.094825">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-5.197487"
                                 y3="-0.664584"
                                 z3="0.040304">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-3.768107"
                                 y3="2.309768"
                                 z3="-1.329606">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a1 a41" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a37" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a38" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a39" order="S"/>
                           <bond atomRefs2="a18 a40" order="S"/>
                        </bondArray>
                        <formula concise="C 16 H 23 N 1 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">222.1772999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H23NO/c1-12-15-7-4-8-16(12,9-10-17(15)2)13-5-3-6-14(18)11-13/h3,5-6,11-12,15,18H,4,7-10H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,17,9,15,18,8,6,7,10,14,4,11,16,5,3,2,1/CRV:3.3,5.3,6.3,11.3,13.3,14.3/rA:41ONCCCCCCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s2s4;s3;s3;s5;s6s8;s2s7;s3;s4;s2;s11;s11;s1s14;s15;s16s17;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s12;s13;s13;s13;s14;s15;s17;s18;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="861">0.000000 7.706224 0.000000 5.041236 2.965897 0.000000 5.312627 2.482889 1.572727 0.000000 6.778002 1.486470 2.532085 1.554268 0.000000 5.382818 3.631337 1.573481 2.544147 2.969294 0.000000 6.309793 2.518397 1.560243 2.532160 2.931000 2.605458 0.000000 7.056416 2.587549 3.028579 2.551476 1.561185 2.582263 3.646760 0.000000 6.745740 3.241491 2.648962 3.024142 2.601658 1.550302 3.242618 1.550216 0.000000 7.629174 1.477641 2.628401 2.974863 2.512512 3.254890 1.547122 3.205103 3.130901 0.000000 3.770619 4.394054 1.550271 2.583293 3.926879 2.499404 2.558705 4.429687 3.935919 3.970691 0.000000 5.461874 3.011714 2.623638 1.543390 2.562587 3.958543 3.118567 3.922415 4.527880 3.608351 3.092606 0.000000 9.113600 1.469449 4.383211 3.824450 2.492073 4.802236 3.837688 3.174707 4.015345 2.454199 5.849448 4.273010 0.000000 2.472795 5.312821 2.569111 3.044863 4.503885 3.121061 3.879755 4.869824 4.523973 5.162786 1.421821 3.486232 6.740100 0.000000 4.217511 5.183056 2.607146 3.796173 5.044028 3.524724 2.901348 5.618307 4.959872 4.448201 1.418626 4.008241 6.616086 2.429525 0.000000 1.409663 6.649274 3.878227 4.402692 5.896253 4.386252 5.018747 6.270655 5.848463 6.413685 2.467552 4.588401 8.095288 1.411883 2.808613 0.000000 3.687393 6.549930 3.905206 4.953012 6.319998 4.681402 4.312649 6.868110 6.191615 5.858954 2.466222 4.998907 7.996369 2.805528 1.415747 2.420551 0.000000 2.401751 7.200331 4.422570 5.218855 6.698625 5.052528 5.212821 7.164876 6.587459 6.726080 2.873499 5.261541 8.668180 2.458391 2.459108 1.413111 1.407389 0.000000 4.766237 3.413656 2.183484 1.110536 2.146721 2.673410 3.486168 2.652044 3.176885 3.978010 2.834111 2.164006 4.618384 2.766497 4.211020 4.099692 5.183825 5.160251 0.000000 7.211592 2.083201 3.491252 2.168275 1.110518 3.969820 3.919677 2.168457 3.525713 3.413910 4.737767 2.709269 2.639155 5.121049 5.896744 6.470893 7.101817 7.367163 2.489347 0.000000 5.623297 4.345341 2.197518 3.508181 3.945114 1.108139 2.825116 3.524714 2.190932 3.614886 2.737023 4.795838 5.476090 3.496663 3.368488 4.548599 4.450510 4.966178 3.713624 4.996427 0.000000 4.660779 4.423361 2.175710 2.809031 3.458325 1.108402 3.530486 2.956848 2.172997 4.264838 2.610931 4.192790 5.594335 2.683032 3.794555 3.882068 4.716075 4.772256 2.485837 4.283749 1.770204 0.000000 6.298903 2.910297 2.172403 2.829835 3.445742 3.535022 1.106278 4.470914 4.273499 2.166146 2.700093 2.828161 4.220510 4.002734 2.759921 4.987759 4.065770 5.033046 3.837597 4.254159 3.772091 4.319770 0.000000 6.571146 3.433435 2.201362 3.503858 3.885935 2.803299 1.107452 4.312640 3.531915 2.159679 2.847839 4.159954 4.602616 4.235478 2.796058 5.222148 4.147140 5.205498 4.338645 4.931042 2.570256 3.776225 1.779365 0.000000 6.714431 3.489502 3.498125 2.800407 2.168896 2.961781 4.444460 1.110187 2.185814 4.217539 4.671979 4.134423 4.074195 4.782583 5.991940 6.132937 7.114841 7.194793 2.443008 2.405947 3.976658 2.914992 5.196806 5.133530 0.000000 8.159006 2.825077 4.009392 3.516248 2.201717 3.525860 4.349563 1.107900 2.192679 3.540222 5.472732 4.744442 2.861253 5.973907 6.594903 7.376016 7.887840 8.245990 3.686688 2.527357 4.337259 3.969357 5.178029 4.965098 1.774997 0.000000 7.566219 3.139944 3.069408 3.635090 3.014931 2.191389 3.120759 2.187851 1.103893 2.703305 4.419980 5.013001 3.718563 5.253602 5.212859 6.548547 6.517202 7.112782 4.041142 3.987741 2.436345 3.070840 4.202752 3.218192 3.080028 2.433560 0.000000 7.019028 4.287712 3.562070 3.927488 3.533067 2.172782 4.281975 2.185079 1.108330 4.204667 4.647949 5.465618 4.911282 5.024745 5.682936 6.264669 6.802414 7.072084 3.831185 4.317600 2.584507 2.387797 5.324436 4.442282 2.421243 2.603869 1.764795 0.000000 8.101824 2.162488 3.088432 3.628717 2.972027 3.170556 2.199055 3.110824 2.713363 1.117392 4.472476 4.543804 2.726880 5.638461 4.953161 6.902071 6.358931 7.227816 4.478107 3.925994 3.356055 4.242534 3.066636 2.381265 4.194230 3.262535 1.949138 3.658445 0.000000 8.398128 2.100119 3.534858 3.861118 3.422045 4.298292 2.167704 4.241845 4.207315 1.109509 4.694805 4.156459 2.678703 5.966697 4.918331 7.129879 6.285480 7.284630 4.927038 4.162376 4.535371 5.320366 2.356572 2.574427 5.263445 4.445981 3.655704 5.257487 1.772714 0.000000 5.870538 3.482937 3.565768 2.186430 2.856602 4.716747 4.140482 4.194260 5.092083 4.397611 4.047953 1.106606 4.502065 4.171434 5.040572 5.216173 5.935621 6.029377 2.440985 2.553225 5.657327 4.815344 3.887491 5.209039 4.212533 4.916259 5.659996 5.951638 5.298960 4.930924 0.000000 6.347931 2.629503 2.973879 2.193073 2.765440 4.398885 2.881233 4.267610 4.846995 3.150286 3.588267 1.103081 3.803875 4.288240 4.226812 5.350663 5.306001 5.808705 3.085458 2.949536 5.126530 4.862747 2.365184 3.933348 4.710353 4.935604 5.102906 5.882838 4.211797 3.434420 1.779247 0.000000 4.657797 3.976311 2.838187 2.204302 3.530315 4.245652 3.447271 4.745440 5.123649 4.302931 2.705987 1.104262 5.305979 2.922128 3.460234 3.787225 4.218424 4.375470 2.581863 3.760149 4.954382 4.345717 2.986760 4.341107 4.875276 5.663776 5.650894 6.009216 5.231532 4.803790 1.787536 1.796535 0.000000 9.777208 2.115084 4.984143 4.565048 3.423581 5.556270 4.128313 4.219414 4.890018 2.691831 6.369151 4.774277 1.106512 7.382832 6.944343 8.682761 8.318432 9.115489 5.472804 3.581788 6.110465 6.432031 4.331320 4.803178 5.153483 3.923475 4.440235 5.823430 3.037110 2.438264 5.059649 4.075961 5.746213 0.000000 9.552689 2.181266 4.739057 4.367199 2.930672 4.801431 4.247762 3.039715 3.725722 2.804242 6.273636 5.101992 1.119733 7.159994 7.064076 8.543651 8.466923 9.141619 5.048697 3.200333 5.390507 5.612591 4.847495 4.836198 3.989916 2.421925 3.270806 4.463461 2.608505 3.137627 5.366667 4.750145 6.113304 1.793320 0.000000 9.341205 2.116713 4.941034 4.048266 2.668763 5.388239 4.631966 3.409930 4.572781 3.405916 6.360290 4.339494 1.105375 7.081445 7.247030 8.438177 8.581002 9.127471 4.691559 2.336069 6.195930 6.028599 4.921976 5.506669 4.078243 3.026001 4.478131 5.390428 3.758350 3.664738 4.288965 3.965009 5.432025 1.789158 1.798577 0.000000 2.709971 5.198411 2.763846 2.776800 4.132176 3.068736 4.260455 4.362903 4.239723 5.311071 2.187968 3.393514 6.541421 1.098919 3.432719 2.169117 3.904210 3.443729 2.122149 4.607042 3.702962 2.387946 4.504465 4.767696 4.058328 5.463969 5.131708 4.638842 5.744502 6.217848 3.846131 4.358402 3.042061 7.307364 6.921906 6.748875 0.000000 5.309268 4.970680 2.835100 4.121704 5.140403 3.777623 2.515477 5.762829 5.046470 4.000906 2.185592 4.311909 6.323478 3.430781 1.092677 3.900874 2.163425 3.434514 4.756142 6.054932 3.488172 4.316632 2.299809 2.155714 6.318107 6.631576 5.066349 5.850427 4.483904 4.281444 5.405374 4.259156 3.930195 6.505044 6.755813 7.069339 4.353189 0.000000 4.564912 7.267939 4.781172 5.892844 7.199240 5.558517 4.918665 7.780579 7.037159 6.442822 3.452794 5.851659 8.679850 3.901391 2.176117 3.415538 1.095889 2.165844 6.214882 8.006398 5.195357 5.688584 4.576428 4.595104 8.104199 8.761759 7.243760 7.661126 6.927322 6.723618 6.814658 6.016022 5.066158 8.893213 9.155477 9.326188 5.000099 2.479610 0.000000 2.601304 8.280943 5.515690 6.272222 7.769045 6.097380 6.279322 8.225449 7.636134 7.801598 3.966961 6.234361 9.749842 3.442235 3.461702 2.171379 2.195618 1.093686 6.158908 8.404034 5.962429 5.754312 6.051473 6.226501 8.207116 9.312847 8.170453 8.068153 8.302113 8.326325 6.942214 6.783471 5.285541 10.181983 10.234381 10.194340 4.333027 4.349426 2.527744 0.000000 0.989404 7.492633 4.985226 5.033017 6.419558 5.213962 6.384295 6.613495 6.439448 7.576138 3.944475 5.274659 8.841631 2.530189 4.682146 1.987821 4.404489 3.242528 4.315493 6.757876 5.607205 4.375921 6.459001 6.753760 6.140543 7.695724 7.351800 6.647332 8.025277 8.418791 5.543166 6.257811 4.597735 9.585448 9.252616 8.980609 2.340339 5.764712 5.365957 3.573031 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8941491 0.2524599 0.2413312</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= 221 221 222 222 223 MxSgAt= 41 MxSgA2= 41.</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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= 11935 NPrTT= 59787 LenC2= 11082 LenP2D= 36556.</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= 226 RedAO= T EigKep= 6.01D-04 NBF= 226</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226</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= 220 220 221 221 221 MxSgAt= 41 MxSgA2= 41.</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">-752.041017594519</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-752.151916499173</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.110898904653</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-752.406497113241</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.254580614069</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-752.414270504173</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.007773390931</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-752.423278792245</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.009008288072</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-752.424205272886</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000926480641</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-752.424246622803</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000041349917</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-752.424252918603</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006295801</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-752.424737557877</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000484639274</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-752.424739016233</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001458356</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-752.424738698637</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000317596</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-752.424739473787</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000775150</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-752.424739491230</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000017443</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-752.424739492615</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001385</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-752.424739492777</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000162</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-752.424739492766</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000011</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-752.424739492818</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000052</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">-752.424739493</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">7.494559712008e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.572019026734e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.659131241753e+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=335022726.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      174572 IEndB=      174572 NGot=   939524096 MDV=   610349799</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   610349799 LenY=   610298282</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=  25651 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">8.36152470e-01 4.98654650e-01 2.39931381e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="41">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="41">8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.030391245 0.011919696 -0.007116473</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001681941 -0.001687895 -0.007267243</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002308467 0.003618141 0.005091510</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000128504 -0.008697616 -0.005162431</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009718642 0.004366600 -0.000176699</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000031673 0.003447762 0.001016231</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003720374 -0.000241554 -0.006830114</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002683387 0.006140285 -0.001597820</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005432619 -0.002538932 0.007985906</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004231979 -0.003250224 0.002377298</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.039678336 -0.005157110 0.001360841</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003191855 0.000293532 0.002019905</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000005565 -0.005571215 -0.007333564</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000064155 0.001747682 -0.001956400</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007445944 -0.014559759 0.005345733</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012839200 -0.012260802 0.005318130</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005832034 -0.000384976 0.000038454</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.019034595 -0.007429252 0.000265377</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001984732 0.007979302 0.001432328</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003997219 -0.000223648 -0.006215089</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003669998 -0.004012501 0.004469271</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008063139 0.001718381 -0.005369559</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005561470 -0.001959643 -0.003666902</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002125225 -0.000484724 0.005489128</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002241942 0.005167720 -0.006007323</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008137832 0.000160114 0.000355109</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005059208 -0.006421136 0.003662558</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001319262 0.006616811 0.002962333</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005885507 0.007695283 0.012864309</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003044728 -0.006730917 -0.001409647</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004178549 0.002218486 -0.005207033</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003910949 -0.004081026 0.001852553</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007577162 -0.000373391 -0.000345178</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001531989 -0.006760179 0.002030459</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007576991 0.007302300 0.010648076</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000590469 0.004118258 -0.005334066</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005015651 0.007066499 -0.001719667</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008107371 -0.001035378 0.000632151</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003608613 -0.005086701 0.001193716</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005993655 0.002329455 -0.001398429</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004013213 0.015042270 -0.004297739</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.039678336</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.007203567</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">-752.437901997738</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-752.437930799913</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000028802175</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-752.437929799461</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001000452</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-752.437931211400</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001411939</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-752.437931228728</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000017328</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-752.437931236136</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000007408</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-752.437931236684</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000548</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-752.437931236703</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000020</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-752.437931236702</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000002</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-752.437931237</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.484567218511e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.542827211532e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.645171733431e+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=335022726.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      174572 IEndB=      174572 NGot=   939524096 MDV=   610349799</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   610349799 LenY=   610298282</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=  25651 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="226">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226</array>
                     <array dataType="xsd:string" dictRef="x:label" size="226">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="226">-18.788108 -13.978382 -9.962889 -9.918641 -9.913719 -9.912756 -9.911525 -9.906543 -9.902683 -9.900523 -9.897084 -9.894889 -9.892419 -9.889032 -9.888631 -9.888380 -9.886458 -9.865699 -0.964816 -0.835370 -0.777413 -0.745631 -0.703939 -0.684017 -0.673654 -0.664392 -0.638420 -0.607564 -0.595295 -0.561925 -0.550267 -0.538308 -0.520375 -0.510509 -0.480401 -0.455529 -0.441398 -0.426935 -0.419733 -0.408402 -0.396955 -0.391034 -0.383046 -0.378935 -0.374631 -0.370027 -0.358811 -0.350071 -0.344883 -0.337975 -0.327450 -0.324582 -0.323020 -0.315634 -0.309930 -0.305851 -0.300363 -0.296606 -0.288648 -0.281192 -0.275639 -0.257179 -0.254125 -0.247516 -0.214501 -0.192068 -0.149624 -0.035405 -0.019682 0.034354 0.065565 0.075230 0.093272 0.095011 0.101119 0.104916 0.112186 0.114971 0.115677 0.120599 0.126439 0.132858 0.137500 0.145223 0.148486 0.154614 0.156080 0.164491 0.169528 0.173670 0.175094 0.183667 0.184509 0.189672 0.196587 0.199443 0.207277 0.210777 0.215316 0.222580 0.223743 0.225683 0.237174 0.238027 0.244088 0.253131 0.256374 0.268927 0.271319 0.274483 0.284944 0.291527 0.297785 0.307537 0.311545 0.326103 0.335396 0.335810 0.336595 0.352642 0.356484 0.361344 0.366644 0.371267 0.377066 0.381627 0.387208 0.396259 0.404697 0.412083 0.413333 0.417866 0.434342 0.437643 0.447881 0.454523 0.457472 0.473759 0.480766 0.491441 0.500691 0.506473 0.510591 0.527598 0.534799 0.544186 0.565063 0.566790 0.580123 0.597800 0.607756 0.624256 0.632442 0.646428 0.663667 0.670728 0.676195 0.693737 0.718320 0.736262 0.758451 0.795601 0.821114 0.851460 0.855045 0.878389 0.889263 0.901877 0.925433 0.941309 0.949866 0.959601 0.974651 0.979794 0.984584 1.013036 1.030410 1.033249 1.045295 1.053378 1.071278 1.074393 1.092931 1.101218 1.113486 1.135075 1.141655 1.150166 1.168504 1.168880 1.180036 1.184437 1.206949 1.213737 1.223682 1.234896 1.271513 1.294885 1.319831 1.349673 1.378950 1.404834 1.454198 1.477291 1.532168 1.575286 1.676173 1.724932 22.340200 22.504859 22.548786 22.568412 22.594112 22.609537 22.624736 22.644303 22.671912 22.678617 22.702424 22.707372 22.713336 22.740496 22.776124 22.796873 31.567471 41.523677</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="226">29.117014 22.048806 15.956524 15.958862 15.958710 15.957877 15.954789 15.957512 15.955502 15.953099 15.954506 15.957365 15.954228 15.957200 15.956290 15.957729 15.957445 15.956034 2.580218 1.660882 1.488803 1.453678 1.423244 1.375287 1.544262 1.715010 1.501702 1.427270 1.451844 1.496402 1.460651 1.513095 1.337544 1.488097 1.429142 1.144135 1.242902 1.175273 1.199368 1.225244 1.173098 1.238088 1.081671 1.214745 1.167792 1.109404 1.136953 1.222141 1.221422 1.205915 1.143175 1.571617 1.234973 1.420701 1.275822 1.406297 1.281958 1.395851 1.524304 1.462821 1.203263 1.395637 1.367333 1.405036 1.243625 1.617685 1.703489 1.400073 1.625117 1.431025 1.120515 1.245729 1.316585 1.297386 1.160802 1.487926 1.136951 1.246584 1.295145 1.146007 1.170619 1.100332 1.307903 1.356956 1.360824 1.246807 1.352169 1.810872 1.266445 1.352827 1.117123 1.072311 1.265183 1.269681 1.210137 1.573240 1.447877 1.393937 1.285634 1.399387 1.382569 1.352749 1.390274 1.355690 1.246350 1.264663 1.235895 1.509194 1.571072 1.345263 1.523071 1.472081 1.633917 1.477225 1.645838 1.622105 1.590236 1.528783 1.789927 1.921027 1.601478 1.765908 1.686076 1.929166 2.330118 1.983184 1.916562 1.950604 1.865258 1.674374 2.099245 2.074379 1.923544 2.408033 1.928346 1.992155 2.369045 2.250212 2.263729 2.077729 2.154864 1.943835 1.976442 1.946728 2.210785 1.841509 2.252466 1.985702 2.025975 2.136378 2.328144 2.942264 2.208447 1.998934 2.293983 2.336407 2.210229 2.114167 2.542832 2.413847 2.345669 2.173874 2.363304 2.967531 2.396241 2.724084 2.887865 2.805503 2.703216 2.985791 2.671528 2.901478 2.867184 2.962187 2.961532 2.903019 2.928798 2.729974 2.846419 2.968750 3.013150 2.723201 2.915534 2.781447 2.788127 2.695736 2.853110 2.618009 2.714645 2.670983 2.829139 2.696393 2.688556 2.749269 2.777622 2.772692 2.749834 2.741124 2.838033 2.827864 2.914360 2.963700 3.113166 3.079526 3.167493 3.392421 3.767351 5.065884 57.407788 57.415257 57.406118 57.396082 57.412228 57.410370 57.409322 57.396698 57.395989 57.372832 57.398662 57.401308 57.389392 57.393567 57.402965 57.382080 80.072384 105.845538</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">7.484567218511D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT2706.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-21T10:34:36.000+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="41">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="41">O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="41">-0.412382 -0.044024 0.255701 -0.085608 -0.143398 -0.512799 -0.541240 -0.457578 -0.453688 -0.463655 0.531541 -0.786474 -0.656859 -0.626668 -0.438654 0.276751 -0.227438 -0.390244 0.188322 0.223316 0.223883 0.214161 0.216880 0.207741 0.199370 0.217307 0.220128 0.211091 0.190289 0.224292 0.206148 0.245425 0.230210 0.226988 0.195167 0.228188 0.220573 0.255608 0.228873 0.250936 0.351822</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="62">-9.91276 -9.91153 -9.90654 -9.90268 -9.90052 -9.89708 -9.89489 -9.89242 -9.88903 -9.88863 -9.88838 -9.88646 -9.86570 -0.96482 -0.83537 -0.77741 -0.74563 -0.70394 -0.68402 -0.67365 -0.66439 -0.63842 -0.60756 -0.59530 -0.56192 -0.55027 -0.53831 -0.52038 -0.51051 -0.48040 -0.45553 -0.44140 -0.42694 -0.41973 -0.40840 -0.39696 -0.39103 -0.38305 -0.37894 -0.37463 -0.37003 -0.35881 -0.35007 -0.34488 -0.33797 -0.32745 -0.32458 -0.32302 -0.31563 -0.30993 -0.30585 -0.30036 -0.29661 -0.28865 -0.28119 -0.27564 -0.25718 -0.25412 -0.24752 -0.21450 -0.19207 -0.14962</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="159">-0.03540 -0.01968 0.03435 0.06557 0.07523 0.09327 0.09501 0.10112 0.10492 0.11219 0.11497 0.11568 0.12060 0.12644 0.13286 0.13750 0.14522 0.14849 0.15461 0.15608 0.16449 0.16953 0.17367 0.17509 0.18367 0.18451 0.18967 0.19659 0.19944 0.20728 0.21078 0.21532 0.22258 0.22374 0.22568 0.23717 0.23803 0.24409 0.25313 0.25637 0.26893 0.27132 0.27448 0.28494 0.29153 0.29778 0.30754 0.31155 0.32610 0.33540 0.33581 0.33660 0.35264 0.35648 0.36134 0.36664 0.37127 0.37707 0.38163 0.38721 0.39626 0.40470 0.41208 0.41333 0.41787 0.43434 0.43764 0.44788 0.45452 0.45747 0.47376 0.48077 0.49144 0.50069 0.50647 0.51059 0.52760 0.53480 0.54419 0.56506 0.56679 0.58012 0.59780 0.60776 0.62426 0.63244 0.64643 0.66367 0.67073 0.67620 0.69374 0.71832 0.73626 0.75845 0.79560 0.82111 0.85146 0.85505 0.87839 0.88926 0.90188 0.92543 0.94131 0.94987 0.95960 0.97465 0.97979 0.98458 1.01304 1.03041 1.03325 1.04530 1.05338 1.07128 1.07439 1.09293 1.10122 1.11349 1.13508 1.14165 1.15017 1.16850 1.16888 1.18004 1.18444 1.20695 1.21374 1.22368 1.23490 1.27151 1.29489 1.31983 1.34967 1.37895 1.40483 1.45420 1.47729 1.53217 1.57529 1.67617 1.72493 22.34020 22.50486 22.54879 22.56841 22.59411 22.60954 22.62474 22.64430 22.67191 22.67862 22.70242 22.70737 22.71334 22.74050 22.77612 22.79687 31.56747 41.52368</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="226">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226</array>
                        <array dataType="xsd:string"
                               delimiter="|"
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                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">14  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">39  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">40  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">41  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="226">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="226">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   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="226">1.13231 0.85944 0.94856 0.90061 1.16120 1.04625 1.24497 0.40517 0.27275 0.46767 1.15931 0.83098 0.82209 0.73851 0.91849 1.01632 1.10016 0.06696 0.17367 0.24164 1.17437 0.81379 0.71497 0.60542 0.84797 0.86011 0.86125 -0.03196 -0.04792 -0.02611 1.17433 0.81398 0.71885 0.61963 0.86245 0.89491 0.85426 0.01090 0.08158 0.02701 1.17439 0.81399 0.72542 0.61864 0.87191 0.80164 0.90239 0.05100 0.02959 0.14476 1.17432 0.81410 0.72167 0.65672 0.87768 0.87741 0.89197 0.11892 0.17752 0.18153 1.17426 0.81410 0.71781 0.68683 0.86234 0.88535 0.92089 0.08530 0.17748 0.18888 1.17430 0.81419 0.72081 0.64068 0.90655 0.88318 0.86429 0.19897 0.17203 0.06867 1.17428 0.81420 0.72113 0.63924 0.86617 0.91407 0.87756 0.09708 0.18091 0.14139 1.17433 0.81412 0.72642 0.65922 0.87927 0.90546 0.84360 0.11247 0.18263 0.14341 1.17444 0.81378 0.75367 0.44138 0.90217 0.88004 0.78190 -0.16477 -0.18972 0.10482 1.17422 0.81426 0.72028 0.72997 0.92859 0.90879 0.87890 0.23666 0.21085 0.18453 1.17428 0.81431 0.73483 0.68647 0.79815 0.94316 0.93758 0.09252 0.23261 0.22027 1.17427 0.81401 0.73769 0.56176 0.90147 0.90409 0.84439 0.08651 0.27287 0.27333 1.17433 0.81403 0.74523 0.57531 0.91730 0.89880 0.81378 0.03761 0.20381 0.25763 1.17447 0.81393 0.77254 0.33924 0.89675 0.82716 0.80042 -0.00874 -0.02444 0.14730 1.17441 0.81408 0.75353 0.53292 0.92059 0.89641 0.78619 -0.00185 0.12718 0.21104 1.17434 0.81410 0.74795 0.56476 0.94090 0.87574 0.81471 0.15024 0.09034 0.20816 0.51979 0.30532 0.51872 0.27175 0.51442 0.26970 0.51686 0.26758 0.51486 0.26051 0.51456 0.29210 0.51354 0.29086 0.51539 0.27516 0.51875 0.26856 0.51476 0.28069 0.51731 0.30232 0.51654 0.26838 0.51179 0.28540 0.50886 0.24531 0.51060 0.25605 0.51299 0.26449 0.51038 0.30182 0.51339 0.26522 0.51500 0.27245 0.51968 0.23361 0.51655 0.26138 0.51144 0.23738 0.48569 0.16428</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="41">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="41">O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="41">-0.438919 -0.068144 0.228096 -0.057899 -0.133735 -0.491842 -0.513234 -0.443668 -0.426034 -0.440919 0.502283 -0.787056 -0.634177 -0.570377 -0.437838 0.261386 -0.214499 -0.381234 0.174894 0.209534 0.215880 0.215558 0.224628 0.193347 0.195597 0.209447 0.212694 0.204547 0.180370 0.215079 0.202818 0.245827 0.233347 0.222526 0.187798 0.221386 0.212547 0.246710 0.222067 0.251176 0.350036</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">8.92717561e-01 4.38034115e-01 1.78016414e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">2.2691 1.1134 0.4525</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.5677</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-115.8924 -102.1040 -111.0860</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">1.2608 0.4317 -6.7268</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-6.1983 7.5901 -1.3918 1.2608 0.4317 -6.7268</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">26.7186 8.6617 -0.6062 -29.0532 -19.8625 8.5364 -7.1810 6.6737 -2.1883 8.6810</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4940.4595 -961.9543 -832.9526 106.8376 -104.1615 -70.7717 -18.9685 -13.6149 6.1964 -919.2082 -964.0687 -295.5859 -35.5384 10.4198 -10.3215</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">-752.4379312</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.62E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">4.035E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-4.6082746,5.6430565,-1.0347819,0.9373732,0.3209544,-5.0012457</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C16H23N1O1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.8927176 0.4380341 0.1780164</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-4.30393404"
                        y3="1.54956538"
                        z3="-0.9921127">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000000023 -0.000072951 0.000075682</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000020204 0.000092935 0.000025191</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000060633 0.000064285 -0.000080966</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000107483 -0.000044739 0.000089263</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000012725 -0.000065148 0.000010186</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000005501 0.000038480 0.000031554</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000101016 0.000017129 -0.000033586</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000022372 0.000013075 0.000023906</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000047880 0.000001194 0.000002653</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000021712 -0.000024757 -0.000108713</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000034898 0.000060276 -0.000020292</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000034182 -0.000040407 -0.000022328</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000044119 -0.000026450 -0.000026720</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000003442 -0.000051353 0.000025185</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000129848 -0.000069937 0.000032506</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000041318 0.000080739 -0.000076433</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000071494 0.000038985 -0.000012492</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000003499 0.000026217 -0.000009515</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000033242 0.000035272 0.000002579</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000031969 -0.000041448 -0.000015978</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000027040 -0.000042192 0.000020406</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000020486 -0.000002901 -0.000030263</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000012041 -0.000029779 -0.000006448</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000015388 -0.000014479 0.000020012</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000016772 0.000040598 -0.000008817</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000059316 0.000005013 0.000020135</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000003799 -0.000020547 -0.000013920</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000006460 0.000045937 0.000025944</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000026992 0.000013054 0.000074489</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000015009 -0.000056885 -0.000016432</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000029890 0.000024887 0.000001157</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000007873 -0.000008835 0.000002229</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000041042 0.000006381 0.000014738</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">0.000002520 -0.000043485 0.000012869</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">0.000021780 0.000020272 0.000055739</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">-0.000004469 0.000020665 -0.000028681</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">-0.000002192 0.000035051 -0.000010733</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">0.000031114 -0.000014600 -0.000003242</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.38" size="3">-0.000028813 -0.000023546 -0.000007062</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.39" size="3">-0.000010398 -0.000004944 -0.000006328</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.40" size="3">0.000039384 0.000018939 -0.000027476</array>
                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a2"
                        x3="3.06714826"
                        y3="-0.63886889"
                        z3="-0.47850685"/>
                  <atom elementType="C"
                        id="a3"
                        x3="0.27719907"
                        y3="-0.06973704"
                        z3="0.35144345"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.88898401"
                        y3="0.42826174"
                        z3="-1.00913936"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.41219072"
                        y3="0.65616987"
                        z3="-0.80021796"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.48383534"
                        y3="1.06655083"
                        z3="1.42008419"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.99932165"
                        y3="-1.39611947"
                        z3="0.74337161"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.64276619"
                        y3="1.81670042"
                        z3="0.21826253"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.93271168"
                        y3="1.59489906"
                        z3="1.57833499"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.54531766"
                        y3="-1.3493632"
                        z3="0.70737365"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.2533501"
                        y3="-0.29086105"
                        z3="0.24252782"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.61164007"
                        y3="-0.49269751"
                        z3="-2.21618803"/>
                  <atom elementType="C"
                        id="a13"
                        x3="4.53559041"
                        y3="-0.61987447"
                        z3="-0.52945855"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.06797346"
                        y3="0.71690464"
                        z3="-0.34259679"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.90161696"
                        y3="-1.44249309"
                        z3="0.75827402"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.47065785"
                        y3="0.57170978"
                        z3="-0.41194179"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.30914153"
                        y3="-1.57805943"
                        z3="0.68872677"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-4.10920015"
                        y3="-0.57781149"
                        z3="0.1054999"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.45483171"
                        y3="1.42653108"
                        z3="-1.22882008"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.84263386"
                        y3="0.97879235"
                        z3="-1.77175509"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.10331976"
                        y3="0.71099328"
                        z3="2.39822439"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.16908815"
                        y3="1.91317393"
                        z3="1.12772157"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.65944697"
                        y3="-2.18661748"
                        z3="0.04806582"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.69475284"
                        y3="-1.70788015"
                        z3="1.76145502"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.26069372"
                        y3="2.74840777"
                        z3="-0.24913047"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.72827072"
                        y3="1.97101125"
                        z3="0.37735744"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.52421125"
                        y3="0.90273227"
                        z3="2.20252494"/>
                  <atom elementType="H"
                        id="a28"
                        x3="1.89868822"
                        y3="2.55164153"
                        z3="2.13679783"/>
                  <atom elementType="H"
                        id="a29"
                        x3="2.9406968"
                        y3="-0.92291444"
                        z3="1.66151257"/>
                  <atom elementType="H"
                        id="a30"
                        x3="2.92341509"
                        y3="-2.39176158"
                        z3="0.66918951"/>
                  <atom elementType="H"
                        id="a31"
                        x3="0.93040124"
                        y3="0.00216396"
                        z3="-3.15324775"/>
                  <atom elementType="H"
                        id="a32"
                        x3="1.1827649"
                        y3="-1.43263381"
                        z3="-2.13178377"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-0.46240397"
                        y3="-0.73253007"
                        z3="-2.30731486"/>
                  <atom elementType="H"
                        id="a34"
                        x3="4.92040381"
                        y3="-1.65728703"
                        z3="-0.52148931"/>
                  <atom elementType="H"
                        id="a35"
                        x3="5.01617487"
                        y3="-0.07943307"
                        z3="0.32538868"/>
                  <atom elementType="H"
                        id="a36"
                        x3="4.87118095"
                        y3="-0.13876926"
                        z3="-1.4663526"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-1.6050909"
                        y3="1.62288943"
                        z3="-0.75799215"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-1.32036775"
                        y3="-2.24614539"
                        z3="1.21678806"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-3.78617266"
                        y3="-2.4772247"
                        z3="1.09482504"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-5.19748704"
                        y3="-0.66458423"
                        z3="0.04030419"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-3.76810723"
                        y3="2.30976829"
                        z3="-1.32960584"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a1 a41" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a13 a36" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a37" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a38" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a39" order="S"/>
                  <bond atomRefs2="a18 a40" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">222.1772999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C16H23NO/c1-12-15-7-4-8-16(12,9-10-17(15)2)13-5-3-6-14(18)11-13/h3,5-6,11-12,15,18H,4,7-10H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,17,9,15,18,8,6,7,10,14,4,11,16,5,3,2,1/CRV:3.3,5.3,6.3,11.3,13.3,14.3/rA:41ONCCCCCCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s2s4;s3;s3;s5;s6s8;s2s7;s3;s4;s2;s11;s11;s1s14;s15;s16s17;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s12;s13;s13;s13;s14;s15;s17;s18;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2019</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000145901</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">21-Jul-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">117</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C16H23NO)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-4.30393"
                        y3="1.54957"
                        z3="-0.99211"/>
                  <atom elementType="N"
                        id="a2"
                        x3="3.06715"
                        y3="-0.63887"
                        z3="-0.47851"/>
                  <atom elementType="C"
                        id="a3"
                        x3="0.2772"
                        y3="-0.06974"
                        z3="0.35144"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.88898"
                        y3="0.42826"
                        z3="-1.00914"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.41219"
                        y3="0.65617"
                        z3="-0.80022"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.48384"
                        y3="1.06655"
                        z3="1.42008"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.99932"
                        y3="-1.39612"
                        z3="0.74337"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.64277"
                        y3="1.8167"
                        z3="0.21826"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.93271"
                        y3="1.5949"
                        z3="1.57834"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.54532"
                        y3="-1.34936"
                        z3="0.70737"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.25335"
                        y3="-0.29086"
                        z3="0.24253"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.61164"
                        y3="-0.4927"
                        z3="-2.21619"/>
                  <atom elementType="C"
                        id="a13"
                        x3="4.53559"
                        y3="-0.61987"
                        z3="-0.52946"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.06797"
                        y3="0.71691"
                        z3="-0.3426"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.90162"
                        y3="-1.44249"
                        z3="0.75827"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.47066"
                        y3="0.57171"
                        z3="-0.41194"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.30914"
                        y3="-1.57806"
                        z3="0.68873"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-4.1092"
                        y3="-0.57781"
                        z3="0.1055"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.45483"
                        y3="1.42653"
                        z3="-1.22882"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.84263"
                        y3="0.97879"
                        z3="-1.77176"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.10332"
                        y3="0.71099"
                        z3="2.39822"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.16909"
                        y3="1.91317"
                        z3="1.12772"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.65945"
                        y3="-2.18662"
                        z3="0.04807"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.69475"
                        y3="-1.70788"
                        z3="1.76146"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.26069"
                        y3="2.74841"
                        z3="-0.24913"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.72827"
                        y3="1.97101"
                        z3="0.37736"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.52421"
                        y3="0.90273"
                        z3="2.20253"/>
                  <atom elementType="H"
                        id="a28"
                        x3="1.89869"
                        y3="2.55164"
                        z3="2.1368"/>
                  <atom elementType="H"
                        id="a29"
                        x3="2.9407"
                        y3="-0.92291"
                        z3="1.66151"/>
                  <atom elementType="H"
                        id="a30"
                        x3="2.92342"
                        y3="-2.39176"
                        z3="0.66919"/>
                  <atom elementType="H"
                        id="a31"
                        x3="0.9304"
                        y3="0.00216"
                        z3="-3.15325"/>
                  <atom elementType="H"
                        id="a32"
                        x3="1.18277"
                        y3="-1.43263"
                        z3="-2.13178"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-0.4624"
                        y3="-0.73253"
                        z3="-2.30732"/>
                  <atom elementType="H"
                        id="a34"
                        x3="4.9204"
                        y3="-1.65729"
                        z3="-0.52149"/>
                  <atom elementType="H"
                        id="a35"
                        x3="5.01617"
                        y3="-0.07943"
                        z3="0.32539"/>
                  <atom elementType="H"
                        id="a36"
                        x3="4.87118"
                        y3="-0.13877"
                        z3="-1.46635"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-1.60509"
                        y3="1.62289"
                        z3="-0.75799"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-1.32037"
                        y3="-2.24615"
                        z3="1.21679"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-3.78617"
                        y3="-2.47723"
                        z3="1.09482"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-5.19749"
                        y3="-0.66458"
                        z3="0.0403"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-3.76811"
                        y3="2.30977"
                        z3="-1.32961"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a1 a41" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a13 a36" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a37" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a38" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a39" order="S"/>
                  <bond atomRefs2="a18 a40" order="S"/>
               </bondArray>
               <formula concise="C 16 H 23 N 1 O 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">222.1772999999999</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C16H23NO/c1-12-15-7-4-8-16(12,9-10-17(15)2)13-5-3-6-14(18)11-13/h3,5-6,11-12,15,18H,4,7-10H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,17,9,15,18,8,6,7,10,14,4,11,16,5,3,2,1/CRV:3.3,5.3,6.3,11.3,13.3,14.3/rA:41ONCCCCCCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s2s4;s3;s3;s5;s6s8;s2s7;s3;s4;s2;s11;s11;s1s14;s15;s16s17;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s12;s13;s13;s13;s14;s15;s17;s18;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32430.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=000145901-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">000145901</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="41">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="41">16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="41">15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="41">0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="41">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000671 0.000127 0.039860 0.011997</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">NO YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.150151e-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">1396.7608421406</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">226</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">524</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">226</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">67</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">67</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-4.303934"
                                 y3="1.549565"
                                 z3="-0.992113">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="3.067148"
                                 y3="-0.638869"
                                 z3="-0.478507">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.277199"
                                 y3="-0.069737"
                                 z3="0.351443">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.888984"
                                 y3="0.428262"
                                 z3="-1.009139">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.412191"
                                 y3="0.65617"
                                 z3="-0.800218">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.483835"
                                 y3="1.066551"
                                 z3="1.420084">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.999322"
                                 y3="-1.396119"
                                 z3="0.743372">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.642766"
                                 y3="1.8167"
                                 z3="0.218263">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.932712"
                                 y3="1.594899"
                                 z3="1.578335">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.545318"
                                 y3="-1.349363"
                                 z3="0.707374">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.25335"
                                 y3="-0.290861"
                                 z3="0.242528">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.61164"
                                 y3="-0.492698"
                                 z3="-2.216188">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="4.53559"
                                 y3="-0.619874"
                                 z3="-0.529459">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.067973"
                                 y3="0.716905"
                                 z3="-0.342597">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.901617"
                                 y3="-1.442493"
                                 z3="0.758274">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.470658"
                                 y3="0.57171"
                                 z3="-0.411942">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.309142"
                                 y3="-1.578059"
                                 z3="0.688727">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.1092"
                                 y3="-0.577811"
                                 z3="0.1055">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.454832"
                                 y3="1.426531"
                                 z3="-1.22882">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.842634"
                                 y3="0.978792"
                                 z3="-1.771755">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.10332"
                                 y3="0.710993"
                                 z3="2.398224">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.169088"
                                 y3="1.913174"
                                 z3="1.127722">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.659447"
                                 y3="-2.186617"
                                 z3="0.048066">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.694753"
                                 y3="-1.70788"
                                 z3="1.761455">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.260694"
                                 y3="2.748408"
                                 z3="-0.24913">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.728271"
                                 y3="1.971011"
                                 z3="0.377357">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.524211"
                                 y3="0.902732"
                                 z3="2.202525">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.898688"
                                 y3="2.551642"
                                 z3="2.136798">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.940697"
                                 y3="-0.922914"
                                 z3="1.661513">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.923415"
                                 y3="-2.391762"
                                 z3="0.66919">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.930401"
                                 y3="0.002164"
                                 z3="-3.153248">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="1.182765"
                                 y3="-1.432634"
                                 z3="-2.131784">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-0.462404"
                                 y3="-0.73253"
                                 z3="-2.307315">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.920404"
                                 y3="-1.657287"
                                 z3="-0.521489">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="5.016175"
                                 y3="-0.079433"
                                 z3="0.325389">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="4.871181"
                                 y3="-0.138769"
                                 z3="-1.466353">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-1.605091"
                                 y3="1.622889"
                                 z3="-0.757992">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-1.320368"
                                 y3="-2.246145"
                                 z3="1.216788">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-3.786173"
                                 y3="-2.477225"
                                 z3="1.094825">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-5.197487"
                                 y3="-0.664584"
                                 z3="0.040304">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-3.768107"
                                 y3="2.309768"
                                 z3="-1.329606">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a1 a41" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a37" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a38" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a39" order="S"/>
                           <bond atomRefs2="a18 a40" order="S"/>
                        </bondArray>
                        <formula concise="C 16 H 23 N 1 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">222.1772999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H23NO/c1-12-15-7-4-8-16(12,9-10-17(15)2)13-5-3-6-14(18)11-13/h3,5-6,11-12,15,18H,4,7-10H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,17,9,15,18,8,6,7,10,14,4,11,16,5,3,2,1/CRV:3.3,5.3,6.3,11.3,13.3,14.3/rA:41ONCCCCCCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s2s4;s3;s3;s5;s6s8;s2s7;s3;s4;s2;s11;s11;s1s14;s15;s16s17;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s12;s13;s13;s13;s14;s15;s17;s18;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="861">0.000000 7.706224 0.000000 5.041236 2.965897 0.000000 5.312627 2.482889 1.572726 0.000000 6.778002 1.486470 2.532085 1.554268 0.000000 5.382818 3.631337 1.573481 2.544147 2.969295 0.000000 6.309793 2.518396 1.560243 2.532160 2.931000 2.605458 0.000000 7.056416 2.587549 3.028579 2.551475 1.561185 2.582263 3.646759 0.000000 6.745740 3.241491 2.648962 3.024141 2.601658 1.550303 3.242618 1.550216 0.000000 7.629174 1.477641 2.628401 2.974863 2.512512 3.254890 1.547122 3.205102 3.130900 0.000000 3.770619 4.394053 1.550270 2.583293 3.926879 2.499403 2.558705 4.429686 3.935919 3.970691 0.000000 5.461874 3.011714 2.623638 1.543391 2.562587 3.958543 3.118567 3.922416 4.527880 3.608351 3.092606 0.000000 9.113600 1.469448 4.383210 3.824450 2.492072 4.802235 3.837688 3.174707 4.015344 2.454199 5.849448 4.273010 0.000000 2.472795 5.312821 2.569111 3.044863 4.503884 3.121061 3.879755 4.869823 4.523973 5.162786 1.421821 3.486231 6.740099 0.000000 4.217510 5.183056 2.607146 3.796173 5.044028 3.524723 2.901348 5.618306 4.959872 4.448201 1.418626 4.008241 6.616086 2.429525 0.000000 1.409662 6.649274 3.878227 4.402692 5.896253 4.386251 5.018747 6.270655 5.848464 6.413685 2.467552 4.588401 8.095288 1.411884 2.808613 0.000000 3.687393 6.549930 3.905206 4.953013 6.319999 4.681401 4.312650 6.868110 6.191615 5.858955 2.466222 4.998907 7.996369 2.805528 1.415748 2.420551 0.000000 2.401750 7.200331 4.422570 5.218855 6.698625 5.052527 5.212821 7.164876 6.587459 6.726080 2.873499 5.261541 8.668180 2.458391 2.459108 1.413110 1.407389 0.000000 4.766238 3.413655 2.183484 1.110535 2.146721 2.673410 3.486167 2.652044 3.176885 3.978010 2.834111 2.164007 4.618383 2.766497 4.211020 4.099693 5.183826 5.160250 0.000000 7.211592 2.083200 3.491252 2.168275 1.110518 3.969820 3.919677 2.168458 3.525713 3.413910 4.737767 2.709269 2.639154 5.121049 5.896744 6.470894 7.101817 7.367163 2.489347 0.000000 5.623298 4.345341 2.197518 3.508180 3.945114 1.108139 2.825115 3.524713 2.190932 3.614885 2.737022 4.795838 5.476089 3.496662 3.368488 4.548599 4.450510 4.966178 3.713624 4.996427 0.000000 4.660779 4.423361 2.175711 2.809031 3.458325 1.108402 3.530485 2.956847 2.172997 4.264838 2.610931 4.192790 5.594334 2.683032 3.794555 3.882068 4.716075 4.772256 2.485837 4.283749 1.770204 0.000000 6.298903 2.910297 2.172402 2.829834 3.445742 3.535021 1.106279 4.470914 4.273499 2.166147 2.700092 2.828161 4.220510 4.002734 2.759921 4.987759 4.065770 5.033046 3.837596 4.254159 3.772090 4.319770 0.000000 6.571146 3.433434 2.201363 3.503858 3.885935 2.803299 1.107452 4.312640 3.531915 2.159679 2.847839 4.159954 4.602616 4.235478 2.796058 5.222148 4.147140 5.205498 4.338645 4.931042 2.570256 3.776224 1.779364 0.000000 6.714431 3.489502 3.498125 2.800407 2.168896 2.961781 4.444460 1.110187 2.185814 4.217539 4.671979 4.134424 4.074194 4.782583 5.991940 6.132937 7.114841 7.194793 2.443008 2.405947 3.976658 2.914992 5.196806 5.133530 0.000000 8.159006 2.825077 4.009392 3.516247 2.201717 3.525861 4.349563 1.107901 2.192679 3.540222 5.472732 4.744442 2.861252 5.973907 6.594903 7.376016 7.887841 8.245990 3.686688 2.527357 4.337259 3.969358 5.178029 4.965098 1.774997 0.000000 7.566219 3.139944 3.069408 3.635089 3.014931 2.191389 3.120758 2.187850 1.103893 2.703304 4.419980 5.013001 3.718563 5.253602 5.212859 6.548547 6.517202 7.112782 4.041141 3.987741 2.436345 3.070839 4.202751 3.218191 3.080028 2.433561 0.000000 7.019029 4.287713 3.562071 3.927488 3.533067 2.172782 4.281975 2.185079 1.108330 4.204667 4.647949 5.465619 4.911282 5.024745 5.682936 6.264669 6.802414 7.072084 3.831185 4.317601 2.584507 2.387797 5.324436 4.442282 2.421243 2.603870 1.764796 0.000000 8.101825 2.162489 3.088433 3.628717 2.972027 3.170557 2.199055 3.110823 2.713362 1.117392 4.472476 4.543804 2.726880 5.638461 4.953161 6.902071 6.358932 7.227816 4.478107 3.925994 3.356055 4.242534 3.066636 2.381265 4.194230 3.262534 1.949138 3.658445 0.000000 8.398128 2.100119 3.534858 3.861118 3.422046 4.298293 2.167704 4.241845 4.207315 1.109509 4.694805 4.156459 2.678704 5.966697 4.918331 7.129880 6.285480 7.284630 4.927038 4.162376 4.535370 5.320367 2.356572 2.574426 5.263445 4.445981 3.655704 5.257488 1.772715 0.000000 5.870538 3.482937 3.565768 2.186430 2.856602 4.716747 4.140482 4.194261 5.092083 4.397611 4.047953 1.106607 4.502065 4.171434 5.040572 5.216173 5.935621 6.029377 2.440986 2.553225 5.657326 4.815344 3.887491 5.209039 4.212533 4.916259 5.659996 5.951639 5.298961 4.930925 0.000000 6.347931 2.629503 2.973879 2.193074 2.765440 4.398886 2.881234 4.267610 4.846995 3.150286 3.588267 1.103081 3.803874 4.288240 4.226813 5.350663 5.306002 5.808705 3.085459 2.949536 5.126530 4.862748 2.365185 3.933348 4.710353 4.935604 5.102906 5.882839 4.211798 3.434421 1.779247 0.000000 4.657796 3.976311 2.838186 2.204302 3.530315 4.245652 3.447272 4.745440 5.123649 4.302932 2.705987 1.104262 5.305978 2.922128 3.460234 3.787225 4.218424 4.375470 2.581863 3.760149 4.954382 4.345718 2.986761 4.341107 4.875276 5.663776 5.650894 6.009216 5.231533 4.803790 1.787536 1.796535 0.000000 9.777208 2.115084 4.984143 4.565048 3.423581 5.556271 4.128313 4.219414 4.890018 2.691831 6.369151 4.774277 1.106513 7.382832 6.944343 8.682762 8.318433 9.115489 5.472804 3.581788 6.110464 6.432031 4.331321 4.803178 5.153483 3.923474 4.440235 5.823430 3.037111 2.438265 5.059650 4.075962 5.746214 0.000000 9.552690 2.181267 4.739058 4.367199 2.930672 4.801431 4.247762 3.039715 3.725722 2.804241 6.273636 5.101993 1.119734 7.159994 7.064076 8.543651 8.466924 9.141619 5.048697 3.200333 5.390507 5.612591 4.847495 4.836198 3.989916 2.421924 3.270806 4.463461 2.608505 3.137628 5.366668 4.750146 6.113305 1.793320 0.000000 9.341205 2.116713 4.941034 4.048267 2.668763 5.388239 4.631966 3.409930 4.572781 3.405916 6.360290 4.339494 1.105375 7.081445 7.247031 8.438178 8.581003 9.127471 4.691559 2.336068 6.195930 6.028599 4.921976 5.506669 4.078243 3.026001 4.478131 5.390429 3.758350 3.664739 4.288965 3.965009 5.432025 1.789158 1.798578 0.000000 2.709971 5.198411 2.763846 2.776800 4.132177 3.068736 4.260454 4.362903 4.239724 5.311071 2.187967 3.393514 6.541420 1.098918 3.432719 2.169117 3.904210 3.443728 2.122149 4.607042 3.702961 2.387946 4.504464 4.767695 4.058328 5.463969 5.131708 4.638842 5.744502 6.217848 3.846131 4.358402 3.042061 7.307364 6.921906 6.748875 0.000000 5.309268 4.970680 2.835100 4.121704 5.140403 3.777623 2.515478 5.762829 5.046471 4.000906 2.185591 4.311909 6.323478 3.430781 1.092677 3.900874 2.163425 3.434514 4.756142 6.054931 3.488172 4.316632 2.299809 2.155714 6.318107 6.631576 5.066349 5.850427 4.483904 4.281444 5.405374 4.259156 3.930195 6.505044 6.755813 7.069339 4.353188 0.000000 4.564912 7.267939 4.781172 5.892844 7.199241 5.558517 4.918666 7.780579 7.037160 6.442823 3.452795 5.851659 8.679850 3.901392 2.176118 3.415538 1.095889 2.165845 6.214882 8.006398 5.195357 5.688584 4.576428 4.595104 8.104200 8.761760 7.243760 7.661126 6.927323 6.723618 6.814658 6.016022 5.066158 8.893214 9.155478 9.326188 5.000098 2.479610 0.000000 2.601303 8.280943 5.515690 6.272222 7.769045 6.097380 6.279322 8.225449 7.636134 7.801598 3.966961 6.234361 9.749842 3.442235 3.461702 2.171379 2.195617 1.093686 6.158908 8.404034 5.962429 5.754312 6.051473 6.226501 8.207116 9.312847 8.170453 8.068153 8.302114 8.326325 6.942214 6.783471 5.285541 10.181984 10.234382 10.194340 4.333026 4.349425 2.527744 0.000000 0.989404 7.492632 4.985225 5.033017 6.419558 5.213961 6.384294 6.613494 6.439448 7.576138 3.944475 5.274659 8.841630 2.530189 4.682146 1.987820 4.404488 3.242528 4.315493 6.757876 5.607205 4.375921 6.459001 6.753760 6.140544 7.695724 7.351800 6.647332 8.025277 8.418791 5.543166 6.257811 4.597735 9.585447 9.252616 8.980609 2.340338 5.764711 5.365957 3.573031 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C16H23NO</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-4.446758"
                                 y3="-1.677083"
                                 z3="0.522219">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="2.943586"
                                 y3="0.503034"
                                 z3="0.647857">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.164275"
                                 y3="0.172389"
                                 z3="-0.333287">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.751311"
                                 y3="-0.639422"
                                 z3="0.879073">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.276407"
                                 y3="-0.825291"
                                 z3="0.643946">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.381834"
                                 y3="-0.680154"
                                 z3="-1.637772">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.899914"
                                 y3="1.547187"
                                 z3="-0.389191">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.51696"
                                 y3="-1.713491"
                                 z3="-0.617218">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.830139"
                                 y3="-1.169219"
                                 z3="-1.895972">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.444849"
                                 y3="1.479057"
                                 z3="-0.343134">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.366588"
                                 y3="0.375433"
                                 z3="-0.197018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.459639"
                                 y3="-0.028213"
                                 z3="2.265942">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="4.41089"
                                 y3="0.459041"
                                 z3="0.71391">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.196071"
                                 y3="-0.734769"
                                 z3="0.120763">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.000109"
                                 y3="1.622373"
                                 z3="-0.43428">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.59887"
                                 y3="-0.597284"
                                 z3="0.202427">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.407803"
                                 y3="1.7505"
                                 z3="-0.354772">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.222651"
                                 y3="0.647918"
                                 z3="-0.036844">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.308184"
                                 y3="-1.65729"
                                 z3="0.849576">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.689361"
                                 y3="-1.372876"
                                 z3="1.517371">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.019089"
                                 y3="-0.099466"
                                 z3="-2.509086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.280368"
                                 y3="-1.565919"
                                 z3="-1.563854">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.553244"
                                 y3="2.153492"
                                 z3="0.468752">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.613506"
                                 y3="2.094096"
                                 z3="-1.308599">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.122282"
                                 y3="-2.725873"
                                 z3="-0.389564">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.60402"
                                 y3="-1.835656"
                                 z3="-0.792773">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.43542"
                                 y3="-0.354311"
                                 z3="-2.329721">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.799844"
                                 y3="-1.966025"
                                 z3="-2.665763">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.85319"
                                 y3="1.287241"
                                 z3="-1.3654">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.828019"
                                 y3="2.479206"
                                 z3="-0.053492">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.760533"
                                 y3="-0.733931"
                                 z3="3.063441">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="1.037219"
                                 y3="0.899675"
                                 z3="2.414981">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-0.614396"
                                 y3="0.193034"
                                 z3="2.395915">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.801493"
                                 y3="1.465222"
                                 z3="0.957632">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="4.902198"
                                 y3="0.132175"
                                 z3="-0.23771">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="4.728691"
                                 y3="-0.233427"
                                 z3="1.51475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-1.744939"
                                 y3="-1.717588"
                                 z3="0.316124">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-1.407131"
                                 y3="2.506421"
                                 z3="-0.680811">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-3.87327"
                                 y3="2.724623"
                                 z3="-0.542921">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-5.311352"
                                 y3="0.726747"
                                 z3="0.03145">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-3.920633"
                                 y3="-2.500489"
                                 z3="0.677515">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a1 a41" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a37" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a38" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a39" order="S"/>
                           <bond atomRefs2="a18 a40" order="S"/>
                        </bondArray>
                        <formula concise="C 16 H 23 N 1 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">222.1772999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H23NO/c1-12-15-7-4-8-16(12,9-10-17(15)2)13-5-3-6-14(18)11-13/h3,5-6,11-12,15,18H,4,7-10H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,17,9,15,18,8,6,7,10,14,4,11,16,5,3,2,1/CRV:3.3,5.3,6.3,11.3,13.3,14.3/rA:41ONCCCCCCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s2s4;s3;s3;s5;s6s8;s2s7;s3;s4;s2;s11;s11;s1s14;s15;s16s17;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s12;s13;s13;s13;s14;s15;s17;s18;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8941492 0.2524599 0.2413312</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= 11935 NPrTT= 59787 LenC2= 11082 LenP2D= 36556.</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= 226 RedAO= T EigKep= 6.01D-04 NBF= 226</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226</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= 220 220 221 221 222 MxSgAt= 41 MxSgA2= 41.</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">-752.082111996208</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-752.214510684112</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.132398687904</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-752.422152760330</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.207642076217</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-752.428758453884</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.006605693554</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-752.436795700321</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.008037246437</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-752.437711455012</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000915754691</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-752.437754001513</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000042546501</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-752.437761536511</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007534997</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-752.437780690331</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000019153821</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-752.437781550508</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000860177</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-752.437781463696</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000086812</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-752.437781980445</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000516749</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-752.437781998505</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000018060</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-752.437781999732</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001227</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-752.437781999930</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000198</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-752.437781999928</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000002</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-752.437781999905</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000024</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">-752.437782000</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">7.484574403243e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.542827719318e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.645171654853e+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=335023106.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      174952 IEndB=      174952 NGot=   939524096 MDV=   610349419</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   610349419 LenY=   610297902</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=  25651 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=    41.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     42 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=11111111111111111111111111111111111111111</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= 939523456 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=334860077.</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= 25651 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 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">123 vectors produced by pass 0 Test12= 1.07D-14 1.00D-09 XBig12= 2.89D+02 8.45D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 123 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">123 vectors produced by pass 1 Test12= 1.07D-14 1.00D-09 XBig12= 6.52D+01 1.74D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">123 vectors produced by pass 2 Test12= 1.07D-14 1.00D-09 XBig12= 2.34D-01 4.28D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">123 vectors produced by pass 3 Test12= 1.07D-14 1.00D-09 XBig12= 7.30D-05 1.02D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">59 vectors produced by pass 4 Test12= 1.07D-14 1.00D-09 XBig12= 1.38D-08 1.02D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">4 vectors produced by pass 5 Test12= 1.07D-14 1.00D-09 XBig12= 1.33D-12 8.34D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">1 vectors produced by pass 6 Test12= 1.07D-14 1.00D-09 XBig12= 1.06D-15 2.39D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.13D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 556 with 126 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 175.22 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">222.461 -1.920 170.361 -3.286 -7.698 132.826</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">349.676 6.497 334.910 -11.299 -28.826 219.535</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">PT3890.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-21T10:53:35.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="67">-18.78810 -13.97839 -9.96289 -9.91865 -9.91370 -9.91277 -9.91152 -9.90655 -9.90268 -9.90053 -9.89708 -9.89490 -9.89242 -9.88899 -9.88862 -9.88836 -9.88645 -9.86571 -0.96481 -0.83538 -0.77741 -0.74562 -0.70394 -0.68402 -0.67366 -0.66439 -0.63843 -0.60757 -0.59530 -0.56192 -0.55027 -0.53831 -0.52038 -0.51051 -0.48040 -0.45552 -0.44140 -0.42694 -0.41973 -0.40839 -0.39695 -0.39103 -0.38305 -0.37894 -0.37463 -0.37003 -0.35882 -0.35007 -0.34489 -0.33797 -0.32745 -0.32458 -0.32302 -0.31564 -0.30993 -0.30585 -0.30037 -0.29661 -0.28865 -0.28119 -0.27565 -0.25718 -0.25413 -0.24752 -0.21450 -0.19206 -0.14963</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="159">-0.03540 -0.01968 0.03436 0.06558 0.07522 0.09327 0.09501 0.10112 0.10492 0.11223 0.11496 0.11568 0.12059 0.12644 0.13285 0.13749 0.14523 0.14849 0.15461 0.15608 0.16449 0.16952 0.17367 0.17509 0.18365 0.18450 0.18966 0.19658 0.19944 0.20728 0.21078 0.21532 0.22258 0.22374 0.22568 0.23718 0.23803 0.24408 0.25312 0.25637 0.26893 0.27132 0.27448 0.28493 0.29151 0.29780 0.30751 0.31154 0.32610 0.33540 0.33581 0.33661 0.35265 0.35649 0.36136 0.36664 0.37126 0.37707 0.38160 0.38720 0.39628 0.40467 0.41207 0.41334 0.41785 0.43435 0.43764 0.44788 0.45452 0.45746 0.47376 0.48076 0.49144 0.50070 0.50652 0.51061 0.52761 0.53479 0.54412 0.56509 0.56683 0.58020 0.59777 0.60774 0.62426 0.63246 0.64647 0.66367 0.67077 0.67625 0.69373 0.71835 0.73625 0.75850 0.79558 0.82114 0.85145 0.85504 0.87838 0.88932 0.90187 0.92540 0.94131 0.94990 0.95963 0.97466 0.97979 0.98459 1.01303 1.03042 1.03327 1.04534 1.05338 1.07127 1.07439 1.09295 1.10121 1.11347 1.13508 1.14165 1.15015 1.16850 1.16889 1.18003 1.18444 1.20695 1.21373 1.22367 1.23492 1.27153 1.29488 1.31981 1.34967 1.37893 1.40483 1.45420 1.47730 1.53213 1.57525 1.67616 1.72495 22.34020 22.50487 22.54879 22.56842 22.59412 22.60954 22.62474 22.64431 22.67191 22.67862 22.70243 22.70737 22.71335 22.74050 22.77614 22.79688 31.56746 41.52368</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="41">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="41">O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="41">-0.438908 -0.068065 0.230320 -0.058973 -0.133369 -0.492939 -0.513401 -0.443896 -0.425636 -0.441368 0.502151 -0.787079 -0.634230 -0.570238 -0.437875 0.261393 -0.214582 -0.381226 0.174992 0.209499 0.215909 0.215536 0.224586 0.193293 0.195592 0.209434 0.212631 0.204486 0.180497 0.215176 0.202831 0.245841 0.233378 0.222548 0.187804 0.221375 0.212533 0.246691 0.222082 0.251178 0.350028</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="18">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="18">O N C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="18">-0.088880 -0.068065 0.230320 0.116019 0.076130 -0.061494 -0.095522 -0.038870 -0.008519 -0.045696 0.502151 -0.105029 -0.002503 -0.357704 -0.191183 0.261393 0.007500 -0.130048</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">8.93196756e-01 -3.91566410e-01 -2.63841398e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.22460698e+02 -1.91998406e+00 1.70361276e+02 -3.28619284e+00 -7.69827418e+00 1.32825686e+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">-22.2232 -10.5910 -9.6241 -0.0007 -0.0007 0.0006 33.4025 65.3920 91.4061</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="117">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="117">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="117">32.4766 65.2788 91.3573 121.5978 146.6859 167.1550 202.2730 222.7725 225.0757 238.1049 250.6765 260.1079 286.0328 295.9929 315.4772 323.3999 357.7073 387.5843 399.6038 428.7043 447.4911 457.6768 476.9573 514.9440 526.2558 586.0024 611.5238 624.3899 663.7778 675.6483 697.9065 757.1664 782.6338 787.5771 819.2983 835.9679 848.3003 860.5151 886.2179 893.2363 909.4364 951.9346 966.1365 970.5876 972.1898 985.4718 1015.7723 1027.9138 1037.2077 1074.0887 1077.3094 1081.1778 1093.8455 1106.0219 1110.5355 1128.0323 1136.7022 1143.7280 1152.9122 1172.1531 1178.7606 1191.4478 1205.3763 1224.0510 1242.3203 1259.6596 1266.9529 1288.3475 1295.4370 1312.0210 1315.7246 1323.6915 1326.0470 1340.1808 1342.1791 1356.4395 1361.1018 1375.4516 1382.1009 1385.7122 1428.6619 1433.5057 1453.5533 1457.5101 1464.1425 1466.8384 1469.1870 1476.0816 1490.6344 1491.6419 1494.4241 1520.4256 1605.4174 1611.1845 2850.5691 2868.6104 2953.1867 2957.0879 2966.0994 2969.4322 2972.5104 2981.5216 2987.1899 2990.0633 3000.5103 3015.4109 3020.7215 3041.7321 3052.7398 3062.4537 3068.0233 3091.7353 3100.6217 3133.2404 3165.8276 3176.4105 3578.5473</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="117">4.1051 3.6531 3.4855 3.2772 2.3047 1.3784 1.7546 1.5553 2.8590 2.0172 3.5774 2.9195 3.3177 2.9272 2.4483 2.6323 1.1259 3.0449 2.0218 3.4612 2.9423 3.2643 2.7710 4.6735 4.7331 2.4077 4.5222 4.2614 3.5896 3.7713 2.0452 1.9254 2.7169 1.5541 2.2660 2.6141 1.7271 1.8426 1.4729 1.7654 2.3050 2.1465 1.7783 2.0942 1.5247 6.0091 1.6200 1.6745 2.2784 1.9048 2.1731 1.6938 1.7271 1.5168 1.5943 1.8516 1.6685 1.9989 1.9848 1.5768 1.2577 1.5726 1.9946 1.7388 1.3437 2.4373 1.6574 1.4931 1.4285 1.4590 1.4659 1.3506 1.3389 1.4271 1.4549 1.4176 1.3035 1.3973 1.6325 2.8640 2.8642 1.1711 1.0789 1.0966 1.0682 1.0707 1.0593 1.0850 1.0689 1.2699 1.7104 1.0801 6.1928 6.4714 1.0581 1.0710 1.0729 1.0784 1.0607 1.0781 1.0760 1.0399 1.0654 1.0661 1.0721 1.0973 1.1007 1.1014 1.0991 1.1002 1.0970 1.0995 1.0896 1.0875 1.0916 1.0977 1.0659</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="117">0.0026 0.0092 0.0171 0.0285 0.0292 0.0227 0.0423 0.0455 0.0853 0.0674 0.1324 0.1164 0.1599 0.1511 0.1436 0.1622 0.0849 0.2695 0.1902 0.3748 0.3471 0.4029 0.3714 0.7301 0.7723 0.4871 0.9964 0.9789 0.9318 1.0143 0.5869 0.6504 0.9805 0.5680 0.8962 1.0764 0.7322 0.8039 0.6816 0.8299 1.1232 1.1460 0.9780 1.1624 0.8491 3.4383 0.9848 1.0425 1.4442 1.2947 1.4860 1.1665 1.2176 1.0932 1.1585 1.3882 1.2702 1.5406 1.5544 1.2764 1.0297 1.3153 1.7074 1.5350 1.2219 2.2786 1.5675 1.4602 1.4124 1.4798 1.4951 1.3943 1.3871 1.5102 1.5442 1.5367 1.4228 1.5575 1.8373 3.2402 3.4443 1.4179 1.3431 1.3725 1.3491 1.3573 1.3471 1.3929 1.3994 1.6648 2.2506 1.4712 9.4041 9.8978 5.0659 5.1925 5.5128 5.5558 5.4981 5.6006 5.6017 5.4466 5.6012 5.6157 5.6867 5.8783 5.9177 6.0039 6.0346 6.0796 6.0836 6.1922 6.1719 6.2900 6.4462 6.5251 8.0423</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="117">0.0838 0.1193 0.1288 0.9124 0.0093 0.6420 1.8603 0.0287 0.8009 1.3932 0.7554 0.5549 0.8006 1.5945 1.1923 2.2925 135.1296 4.1954 1.7104 0.7684 16.2481 13.1294 0.4708 2.0302 0.6730 0.8066 0.8618 1.5390 2.6964 3.4410 26.5754 3.8762 10.6021 37.6025 4.7448 15.1871 6.5347 17.5432 3.7233 14.2525 6.1337 3.3834 9.8945 5.9296 0.5637 0.9702 10.4469 10.4248 14.5772 19.6869 8.0209 12.8300 6.0386 7.2262 4.0815 53.5470 105.7034 4.5407 94.2168 0.7871 2.2777 3.7568 4.4204 5.5680 0.5861 18.5987 0.7145 12.3728 7.6733 4.3923 5.1410 2.3467 2.7731 4.0156 3.9818 6.0000 1.0059 21.0182 11.8585 2.4393 62.7188 8.6367 13.3284 4.1418 12.7216 9.5145 10.9638 13.2164 3.4496 2.9051 21.9674 9.1434 94.4346 44.7916 89.2442 151.9160 13.8286 13.7215 32.4581 71.7459 62.8596 57.8573 97.3248 12.7301 57.7040 37.3300 17.5506 32.2659 70.4282 32.5309 37.0636 19.7967 19.0679 13.1101 11.5293 11.8250 27.1495</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="41">8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="14391">0.01 0.07 0.23 -0.01 -0.03 0.05 0.00 0.00 0.01 0.00 -0.06 -0.04 0.01 -0.03 -0.04 0.00 0.06 -0.03 0.00 0.01 0.07 0.02 0.05 -0.09 0.01 0.11 -0.06 0.00 0.02 0.09 0.00 0.00 -0.01 -0.01 -0.14 0.00 -0.01 -0.02 0.06 0.00 0.03 0.12 -0.01 -0.04 -0.19 0.00 0.03 0.09 -0.01 -0.05 -0.23 -0.01 -0.01 -0.09 0.02 -0.06 -0.09 0.00 -0.08 -0.07 -0.02 0.09 -0.01 0.02 0.04 -0.06 -0.03 -0.02 0.08 0.02 0.04 0.08 0.04 0.03 -0.15 0.02 0.08 -0.10 -0.01 0.15 -0.01 0.03 0.15 -0.11 0.01 0.08 0.09 -0.02 0.01 0.15 0.01 -0.17 -0.04 -0.02 -0.13 0.04 -0.01 -0.16 0.01 -0.02 -0.03 0.12 0.01 0.04 0.05 -0.01 -0.06 0.03 0.01 0.06 0.25 -0.02 -0.07 -0.29 -0.02 -0.08 -0.37 -0.01 -0.01 -0.12 0.02 0.09 0.35 0.01 -0.05 -0.09 0.06 -0.04 -0.05 0.00 0.05 0.10 0.02 0.04 0.08 0.00 -0.01 0.01 -0.03 0.09 0.07 0.00 0.05 0.12 -0.08 -0.04 0.02 -0.05 0.03 0.04 0.00 0.02 0.03 -0.01 0.03 0.09 0.10 0.07 0.08 0.06 -0.10 -0.22 0.01 0.02 0.08 -0.03 0.00 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                        z3="0.758274"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.470658"
                        y3="0.57171"
                        z3="-0.411942"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.309142"
                        y3="-1.578059"
                        z3="0.688727"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-4.1092"
                        y3="-0.577811"
                        z3="0.1055"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.454832"
                        y3="1.426531"
                        z3="-1.22882"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.842634"
                        y3="0.978792"
                        z3="-1.771755"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.10332"
                        y3="0.710993"
                        z3="2.398224"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.169088"
                        y3="1.913174"
                        z3="1.127722"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.659447"
                        y3="-2.186617"
                        z3="0.048066"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.694753"
                        y3="-1.70788"
                        z3="1.761455"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.260694"
                        y3="2.748408"
                        z3="-0.24913"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.728271"
                        y3="1.971011"
                        z3="0.377357"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.524211"
                        y3="0.902732"
                        z3="2.202525"/>
                  <atom elementType="H"
                        id="a28"
                        x3="1.898688"
                        y3="2.551642"
                        z3="2.136798"/>
                  <atom elementType="H"
                        id="a29"
                        x3="2.940697"
                        y3="-0.922914"
                        z3="1.661513"/>
                  <atom elementType="H"
                        id="a30"
                        x3="2.923415"
                        y3="-2.391762"
                        z3="0.66919"/>
                  <atom elementType="H"
                        id="a31"
                        x3="0.930401"
                        y3="0.002164"
                        z3="-3.153248"/>
                  <atom elementType="H"
                        id="a32"
                        x3="1.182765"
                        y3="-1.432634"
                        z3="-2.131784"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-0.462404"
                        y3="-0.73253"
                        z3="-2.307315"/>
                  <atom elementType="H"
                        id="a34"
                        x3="4.920404"
                        y3="-1.657287"
                        z3="-0.521489"/>
                  <atom elementType="H"
                        id="a35"
                        x3="5.016175"
                        y3="-0.079433"
                        z3="0.325389"/>
                  <atom elementType="H"
                        id="a36"
                        x3="4.871181"
                        y3="-0.138769"
                        z3="-1.466353"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-1.605091"
                        y3="1.622889"
                        z3="-0.757992"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-1.320368"
                        y3="-2.246145"
                        z3="1.216788"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-3.786173"
                        y3="-2.477225"
                        z3="1.094825"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-5.197487"
                        y3="-0.664584"
                        z3="0.040304"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-3.768107"
                        y3="2.309768"
                        z3="-1.329606"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a1 a41" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a13 a36" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a37" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a38" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a39" order="S"/>
                  <bond atomRefs2="a18 a40" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">222.1772999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C16H23NO/c1-12-15-7-4-8-16(12,9-10-17(15)2)13-5-3-6-14(18)11-13/h3,5-6,11-12,15,18H,4,7-10H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,17,9,15,18,8,6,7,10,14,4,11,16,5,3,2,1/CRV:3.3,5.3,6.3,11.3,13.3,14.3/rA:41ONCCCCCCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s2s4;s3;s3;s5;s6s8;s2s7;s3;s4;s2;s11;s11;s1s14;s15;s16s17;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s12;s13;s13;s13;s14;s15;s17;s18;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
