<?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">000040724</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">9-May-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O" id="a1" x3="0.5481" y3="2.0097" z3="1.5800"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-2.4023"
                        y3="-0.5424"
                        z3="-0.2460"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.7862"
                        y3="1.3038"
                        z3="-0.3211"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.1137"
                        y3="-0.0787"
                        z3="0.2589"/>
                  <atom elementType="C" id="a5" x3="0.5633" y3="1.8797" z3="0.1584"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-3.4673"
                        y3="0.3870"
                        z3="0.1332"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.6973"
                        y3="-1.8857"
                        z3="0.2542"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.7832"
                        y3="3.2739"
                        z3="-0.4376"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-4.8054"
                        y3="-0.0481"
                        z3="-0.4399"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.6025"
                        y3="-2.8669"
                        z3="-0.1291"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.6833"
                        y3="1.0008"
                        z3="-0.2237"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.7071"
                        y3="-0.6088"
                        z3="-0.8897"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.5944"
                        y3="0.2790"
                        z3="-0.5270"/>
                  <atom elementType="C"
                        id="a14"
                        x3="4.0653"
                        y3="-1.5754"
                        z3="0.2390"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.9301"
                        y3="-2.5281"
                        z3="0.5903"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-0.8064"
                        y3="1.2580"
                        z3="-1.4183"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-1.5305"
                        y3="2.0395"
                        z3="-0.0019"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.3107"
                        y3="-0.7500"
                        z3="-0.0555"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.1153"
                        y3="-0.0490"
                        z3="1.3553"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-3.5462"
                        y3="0.5044"
                        z3="1.2211"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-3.3100"
                        y3="1.3778"
                        z3="-0.2993"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.8370"
                        y3="-1.8971"
                        z3="1.3425"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.6141"
                        y3="-2.2734"
                        z3="-0.2015"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.8137"
                        y3="3.2495"
                        z3="-1.5325"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-0.0118"
                        y3="3.9614"
                        z3="-0.1265"/>
                  <atom elementType="H"
                        id="a26"
                        x3="1.7248"
                        y3="3.7090"
                        z3="-0.0810"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-4.7316"
                        y3="-0.2927"
                        z3="-1.5052"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-5.2305"
                        y3="-0.9041"
                        z3="0.0933"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-5.5301"
                        y3="0.7685"
                        z3="-0.3429"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-1.3280"
                        y3="-2.7808"
                        z3="-1.1861"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-0.7038"
                        y3="-2.7546"
                        z3="0.4855"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-1.9585"
                        y3="-3.8912"
                        z3="0.0306"/>
                  <atom elementType="H"
                        id="a33"
                        x3="0.5720"
                        y3="1.1225"
                        z3="1.9760"/>
                  <atom elementType="H"
                        id="a34"
                        x3="4.5884"
                        y3="-0.0042"
                        z3="-1.1335"/>
                  <atom elementType="H"
                        id="a35"
                        x3="3.4500"
                        y3="-1.1737"
                        z3="-1.7933"/>
                  <atom elementType="H"
                        id="a36"
                        x3="4.3530"
                        y3="-1.0155"
                        z3="1.1373"/>
                  <atom elementType="H"
                        id="a37"
                        x3="4.9389"
                        y3="-2.1641"
                        z3="-0.0648"/>
                  <atom elementType="H"
                        id="a38"
                        x3="3.2641"
                        y3="-3.2458"
                        z3="1.3464"/>
                  <atom elementType="H"
                        id="a39"
                        x3="2.6042"
                        y3="-3.0917"
                        z3="-0.2898"/>
                  <atom elementType="H"
                        id="a40"
                        x3="2.0659"
                        y3="-1.9953"
                        z3="0.9987"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a33" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a9 a29" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a10 a32" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a10 a31" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a35" order="S"/>
                  <bond atomRefs2="a12 a34" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a36" order="S"/>
                  <bond atomRefs2="a14 a37" order="S"/>
                  <bond atomRefs2="a15 a39" order="S"/>
                  <bond atomRefs2="a15 a38" order="S"/>
                  <bond atomRefs2="a15 a40" order="S"/>
               </bondArray>
               <formula concise="C 13 H 25 N 1 O 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">186.14519999999993</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/C13H25NO/c1-5-8-9-10-13(4,15)11-12-14(6-2)7-3/h15H,5-8,11-12H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,9,10,8,14,6,7,12,13,11,3,4,5,2,1/E:(2,3)(6,7)/CRV:9.2,10.2/rA:40ONCCCCCCCCC2CC2CCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2s3;s1s3;s2;s2;s5;s6;s7;s5;;s11s12;s12;s14;s3;s3;s4;s4;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s1;s12;s12;s14;s14;s15;s15;s15;/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-29988.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=000040724.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">000040724</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="40">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="40">16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="40">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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="40">0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="40">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="39">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="39">1 1 2 2 2 3 3 3 3 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 12 12 12 12 14 14 14 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="39">5 33 4 6 7 4 5 16 17 18 19 8 11 9 20 21 10 22 23 24 25 26 27 28 29 30 31 32 13 13 14 34 35 15 36 37 38 39 40</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="39">1.4276 0.9719 1.4596 1.4635 1.4634 1.5346 1.5436 1.0983 1.0941 1.0928 1.0968 1.5321 1.4741 1.5193 1.0971 1.0925 1.5193 1.0973 1.0948 1.0956 1.0961 1.0969 1.0955 1.0944 1.0961 1.0955 1.0945 1.0961 1.2013 1.469 1.5286 1.0962 1.0962 1.5231 1.0969 1.0964 1.0947 1.0947 1.0943</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="39">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="70">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="70">5 4 4 6 4 4 4 5 5 16 2 2 2 3 3 18 1 1 1 3 3 8 2 2 2 9 9 20 2 2 2 10 10 22 5 5 5 24 24 25 6 6 6 27 27 28 7 7 7 30 30 31 13 13 13 14 14 34 12 12 12 15 15 36 14 14 14 38 38 39</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="70">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 12 12 12 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="70">33 6 7 7 5 16 17 16 17 17 3 18 19 18 19 19 3 8 11 8 11 11 9 20 21 20 21 21 10 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 14 34 35 34 35 35 15 36 37 36 37 37 38 39 40 39 40 40</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="70">108.8057 110.5532 110.5692 110.3447 113.9088 109.6374 110.5072 109.9956 104.6688 107.8763 110.1131 110.7343 110.6773 106.7291 110.7156 107.7756 109.5113 107.8202 108.6936 110.1295 111.1792 109.4317 111.181 112.1629 111.6292 109.9603 103.7218 107.8117 111.181 111.9746 110.5854 109.588 105.6482 107.6107 111.8691 110.8701 110.9599 108.53 108.0497 106.3528 111.8034 112.4772 109.6073 108.9836 107.2737 106.4262 111.9156 112.5656 109.4341 109.1472 107.1827 106.3047 112.1702 109.3024 109.7133 108.9408 109.7397 106.8248 113.029 110.0835 108.763 109.0191 108.7799 106.9786 109.999 111.0074 111.7242 107.9737 107.6013 108.3969</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="70">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="lll">
                        <array dataType="xsd:string" dictRef="g:symbol" size="4">A71 A72 A73 A74</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="4">5 11 5 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="4">11 13 11 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="4">13 12 13 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="4">7 10 7 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom5" size="4">-1 -1 -2 -2</array>
                        <scalar dataType="xsd:double" dictRef="g:lll">179.7408</scalar>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="4">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">179.8045</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">180.4202</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">180.3395</scalar>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="93">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="93">33 33 33 6 6 6 7 7 7 4 4 4 7 7 7 4 4 4 6 6 6 5 5 5 16 16 16 17 17 17 4 4 4 16 16 16 17 17 17 1 1 1 3 3 3 11 11 11 1 1 1 3 3 3 8 8 8 2 2 2 20 20 20 21 21 21 2 2 2 22 22 22 23 23 23 13 13 13 34 34 34 35 35 35 12 12 12 36 36 36 37 37 37</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="93">1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="93">5 5 5 4 4 4 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="93">3 8 11 3 18 19 3 18 19 9 20 21 9 20 21 10 22 23 10 22 23 2 18 19 2 18 19 2 18 19 1 8 11 1 8 11 1 8 11 24 25 26 24 25 26 24 25 26 14 34 35 14 34 35 14 34 35 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 15 36 37 15 36 37 15 36 37 38 39 40 38 39 40 38 39 40</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="93">70.3407 -169.8303 -51.2964 -60.0007 -177.8015 62.7408 177.5002 59.6994 -59.7582 177.3666 -59.0501 62.0696 -60.0033 63.5801 -175.3003 -57.3743 65.5867 -174.4096 -179.9951 -57.0341 62.9696 179.9589 -59.792 57.2398 -56.3077 63.9414 -179.0267 62.4713 -177.2797 -60.2478 -59.9148 -178.3181 60.2148 176.5458 58.1425 -63.3247 60.8933 -57.51 -178.9771 179.5746 -59.1254 58.8259 -60.988 60.3119 178.2632 61.5146 -177.1855 -59.2342 26.0779 -94.7736 148.1513 -94.2786 144.8699 27.7948 143.6073 22.7557 -94.3193 -48.2059 74.7969 -167.0224 -173.0371 -50.0342 68.1465 71.8957 -165.1015 -46.9208 -47.2401 76.1297 -165.9005 -171.5623 -48.1925 69.7773 72.7687 -163.8615 -45.8917 62.6839 -59.4869 -176.3958 -176.1705 61.6587 -55.2502 -59.5382 178.291 61.382 175.6295 56.1887 -64.9371 -61.6056 178.9536 57.8277 54.7189 -64.7219 174.1523</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="93">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">216</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">240</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">40</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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= 9870 NPrTT= 48595 LenC2= 9058 LenP2D= 28897.</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= 200 RedAO= T EigKep= 9.29D-04 NBF= 200</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200</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 23 out of a maximum of 216</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="114">0.00051 0.00184 0.00282 0.00333 0.00347 0.00380 0.00428 0.00480 0.00613 0.00654 0.00840 0.01280 0.02570 0.02869 0.03199 0.03490 0.03590 0.03698 0.04240 0.04330 0.04509 0.04581 0.04690 0.04825 0.04892 0.05488 0.05531 0.05567 0.05578 0.05595 0.05613 0.05626 0.05682 0.05698 0.05724 0.05783 0.06143 0.06490 0.07247 0.08363 0.08575 0.08889 0.09443 0.09445 0.09573 0.11911 0.12025 0.12280 0.12908 0.12924 0.12980 0.13022 0.15444 0.15595 0.15866 0.15922 0.15999 0.16005 0.16014 0.16032 0.16082 0.16115 0.16155 0.16179 0.16677 0.17027 0.18336 0.18949 0.19668 0.22041 0.22343 0.23381 0.24090 0.25538 0.27684 0.28453 0.29513 0.29821 0.30102 0.30463 0.30833 0.31265 0.32307 0.33607 0.33909 0.33961 0.34027 0.34038 0.34052 0.34107 0.34119 0.34129 0.34147 0.34166 0.34183 0.34196 0.34201 0.34260 0.34280 0.34314 0.34332 0.34369 0.34450 0.34479 0.34558 0.34823 0.35735 0.35988 0.36827 0.37241 0.40404 0.40955 0.52754 1.05492</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-7.69078098D-09.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00205254 0.00000306 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000156 0.00000009 0.00000009</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="206">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="206">2.83032 1.87503 2.80807 2.81461 2.81279 2.91468 2.94420 2.08936 2.09093 2.08726 2.12140 2.91459 2.80462 2.91142 2.11738 2.08875 2.91161 2.11753 2.08849 2.08489 2.08604 2.08249 2.08595 2.08855 2.09049 2.08596 2.08864 2.09068 2.33567 2.78789 2.94298 2.09434 2.09610 2.91456 2.09130 2.09314 2.08837 2.09087 2.08883 1.88572 1.96148 1.96668 1.96471 1.99267 1.88807 1.92587 1.90993 1.86680 1.87738 1.95872 1.89472 1.93504 1.88959 1.92060 1.86182 1.91497 1.80957 1.91953 1.93320 1.94373 1.93837 1.97250 1.94042 1.88194 1.91691 1.89378 1.85349 1.97235 1.94267 1.87911 1.91652 1.89179 1.85666 1.93181 1.90572 1.92061 1.90607 1.90363 1.89558 1.92068 1.95544 1.92758 1.88275 1.89842 1.87726 1.92041 1.95509 1.92754 1.88292 1.89863 1.87757 1.98759 1.90388 1.90313 1.90660 1.90076 1.85743 1.97636 1.90112 1.88350 1.91748 1.91597 1.86588 1.93910 1.93891 1.93337 1.88342 1.88476 1.88205 3.15508 3.15033 3.13669 3.14713 1.24443 -2.97315 -0.89937 -1.39093 2.80437 0.76464 2.65014 0.56225 -1.47747 2.70141 -1.41675 0.60834 -1.33863 0.82640 2.85149 -1.32070 0.84543 2.87389 2.72206 -1.39500 0.63347 3.09502 -1.09728 0.93138 -1.05738 1.03350 3.06217 0.99203 3.08291 -1.17161 -1.13181 -3.11915 0.99761 3.03262 1.04528 -1.12114 1.00382 -0.98352 3.13324 -3.11002 -1.01125 1.06778 -1.05708 1.04170 3.12072 1.11240 -3.07201 -0.99298 0.96562 -1.16493 3.09926 -1.16712 2.98551 0.96651 2.95216 0.82161 -1.19739 -1.01597 1.07864 -3.11218 3.08936 -1.09921 0.99314 1.07030 -3.11828 -1.02592 -1.01684 1.07757 -3.11313 3.08595 -1.10282 0.98967 1.06444 -3.12433 -1.03184 1.10019 -1.03884 -3.05853 -3.04976 1.09439 -0.92530 -1.02776 3.11640 1.09671 3.13531 1.03840 -1.05297 -1.01796 -3.11487 1.07694 1.02915 -1.06777 3.12405</array>
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                        <array dataType="xsd:double" dictRef="cc:newval" size="206">2.83018 1.87503 2.80808 2.81457 2.81276 2.91469 2.94423 2.08935 2.09093 2.08725 2.12141 2.91462 2.80465 2.91140 2.11742 2.08876 2.91160 2.11754 2.08848 2.08488 2.08604 2.08248 2.08595 2.08854 2.09048 2.08596 2.08864 2.09068 2.33567 2.78789 2.94301 2.09434 2.09610 2.91453 2.09130 2.09315 2.08836 2.09086 2.08882 1.88575 1.96131 1.96668 1.96484 1.99271 1.88810 1.92582 1.90992 1.86684 1.87733 1.95873 1.89479 1.93494 1.88966 1.92063 1.86176 1.91504 1.80955 1.91959 1.93318 1.94373 1.93829 1.97265 1.94045 1.88183 1.91691 1.89372 1.85348 1.97231 1.94269 1.87915 1.91651 1.89179 1.85666 1.93178 1.90572 1.92060 1.90609 1.90364 1.89559 1.92069 1.95552 1.92751 1.88278 1.89840 1.87723 1.92043 1.95509 1.92753 1.88292 1.89863 1.87757 1.98769 1.90386 1.90308 1.90658 1.90075 1.85743 1.97640 1.90113 1.88345 1.91750 1.91596 1.86588 1.93907 1.93890 1.93337 1.88345 1.88475 1.88207 3.15523 3.15031 3.13660 3.14701 1.24386 -2.97373 -0.90002 -1.39157 2.80360 0.76397 2.64948 0.56146 -1.47817 2.70225 -1.41579 0.60924 -1.33783 0.82732 2.85234 -1.32067 0.84543 2.87392 2.72221 -1.39487 0.63362 3.09440 -1.09778 0.93086 -1.05797 1.03303 3.06168 0.99137 3.08237 -1.17216 -1.13208 -3.11942 0.99747 3.03230 1.04496 -1.12133 1.00354 -0.98380 3.13309 -3.11021 -1.01142 1.06761 -1.05721 1.04158 3.12061 1.11219 -3.07221 -0.99318 0.96871 -1.16193 3.10238 -1.16425 2.98829 0.96941 2.95518 0.82454 -1.19433 -1.01551 1.07920 -3.11167 3.08968 -1.09880 0.99352 1.07067 -3.11781 -1.02549 -1.01720 1.07723 -3.11348 3.08562 -1.10315 0.98933 1.06411 -3.12465 -1.03217 1.10017 -1.03891 -3.05857 -3.04976 1.09435 -0.92532 -1.02777 3.11634 1.09667 3.13517 1.03825 -1.05314 -1.01806 -3.11498 1.07681 1.02905 -1.06786 3.12393</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000025 0.000004 0.011072 0.002052</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 NO YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-3.999419e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed on the basis of negligible forces.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="39">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="39">1 1 2 2 2 3 3 3 3 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 12 12 12 12 14 14 14 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="39">5 33 4 6 7 4 5 16 17 18 19 8 11 9 20 21 10 22 23 24 25 26 27 28 29 30 31 32 13 13 14 34 35 15 36 37 38 39 40</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="39">1.4977 0.9922 1.486 1.4894 1.4885 1.5424 1.558 1.1056 1.1065 1.1045 1.1226 1.5423 1.4841 1.5407 1.1205 1.1053 1.5408 1.1206 1.1052 1.1033 1.1039 1.102 1.1038 1.1052 1.1062 1.1038 1.1053 1.1063 1.236 1.4753 1.5574 1.1083 1.1092 1.5423 1.1067 1.1076 1.1051 1.1064 1.1054</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="39">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="70">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="70">5 4 4 6 4 4 4 5 5 16 2 2 2 3 3 18 1 1 1 3 3 8 2 2 2 9 9 20 2 2 2 10 10 22 5 5 5 24 24 25 6 6 6 27 27 28 7 7 7 30 30 31 13 13 13 14 14 34 12 12 12 15 15 36 14 14 14 38 38 39</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="70">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 12 12 12 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="70">33 6 7 7 5 16 17 16 17 17 3 18 19 18 19 19 3 8 11 8 11 11 9 20 21 20 21 21 10 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 14 34 35 34 35 35 15 36 37 36 37 37 38 39 40 39 40 40</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="70">108.0437 112.3847 112.6826 112.5696 114.1718 108.1784 110.3445 109.431 106.9595 107.566 112.2266 108.5596 110.8696 108.2654 110.0424 106.6744 109.7196 103.6809 109.9808 110.7645 111.3674 111.0607 113.0161 111.178 107.827 109.8311 108.5055 106.1973 113.0072 111.3066 107.6652 109.8087 108.3913 106.3785 110.6845 109.1896 110.043 109.2097 109.0698 108.6086 110.0467 112.0387 110.4423 107.8738 108.7714 107.5591 110.0313 112.0186 110.4401 107.8836 108.7836 107.5767 113.8807 109.0844 109.0412 109.24 108.9053 106.4229 113.2371 108.9264 107.9164 109.8637 109.7768 106.9072 111.1024 111.0916 110.7737 107.9119 107.9886 107.8336</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="70">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="lll">
                        <array dataType="xsd:string" dictRef="g:symbol" size="3">A71 A72 A73</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="3">5 11 5</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="3">11 13 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="3">13 12 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="3">7 10 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom5" size="3">-1 -1 -2</array>
                        <scalar dataType="xsd:double" dictRef="g:lll">180.7725</scalar>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="3">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">180.5009</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">179.7191</scalar>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="92">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="92">33 33 33 6 6 6 7 7 7 4 4 4 7 7 7 4 4 4 6 6 6 5 5 5 16 16 16 17 17 17 4 4 4 16 16 16 17 17 17 1 1 1 3 3 3 11 11 11 1 1 1 3 3 3 8 8 8 2 2 2 20 20 20 21 21 21 2 2 2 22 22 22 23 23 23 13 13 13 34 34 34 35 35 35 12 12 12 36 36 36 37 37</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="92">1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="92">5 5 5 4 4 4 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="92">3 8 11 3 18 19 3 18 19 9 20 21 9 20 21 10 22 23 10 22 23 2 18 19 2 18 19 2 18 19 1 8 11 1 8 11 1 8 11 24 25 26 24 25 26 24 25 26 14 34 35 14 34 35 14 34 35 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 15 36 37 15 36 37 15 36 37 38 39 40 38 39 40 38 39</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="92">71.3006 -170.3491 -51.5301 -79.6946 160.6783 43.8106 151.8418 32.2148 -84.6529 154.7795 -81.1737 34.8555 -76.6978 47.349 163.3782 -75.6707 48.4395 164.662 155.9623 -79.9275 36.2949 177.3316 -62.8697 53.3644 -60.5833 59.2154 175.4494 56.8392 176.6379 -67.1281 -64.8479 -178.7143 57.1589 173.7565 59.8902 -64.2366 57.5147 -56.3517 179.5215 -178.1913 -57.9402 61.179 -60.566 59.6852 178.8043 63.7359 -176.0129 -56.8938 55.3261 -66.7455 177.5743 -66.8713 171.0571 55.3769 169.1464 47.0748 -68.6054 -58.2106 61.8017 -178.315 177.0074 -62.9804 56.903 61.3236 -178.6642 -58.7809 -58.2608 61.7401 -178.3691 176.8121 -63.1869 56.7039 60.9881 -179.0109 -59.1202 63.036 -59.5212 -175.241 -174.7386 62.7042 -53.0157 -58.8861 178.5567 62.8368 179.6401 59.4957 -60.331 -58.3248 -178.4692 61.7042 58.9658 -61.1786</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="92">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O" id="a1" x3="0.5481" y3="2.0097" z3="1.5800">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-2.4023"
                                 y3="-0.5424"
                                 z3="-0.2460">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.7862"
                                 y3="1.3038"
                                 z3="-0.3211">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.1137"
                                 y3="-0.0787"
                                 z3="0.2589">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a5" x3="0.5633" y3="1.8797" z3="0.1584">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-3.4673"
                                 y3="0.3870"
                                 z3="0.1332">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.6973"
                                 y3="-1.8857"
                                 z3="0.2542">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.7832"
                                 y3="3.2739"
                                 z3="-0.4376">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-4.8054"
                                 y3="-0.0481"
                                 z3="-0.4399">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.6025"
                                 y3="-2.8669"
                                 z3="-0.1291">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.6833"
                                 y3="1.0008"
                                 z3="-0.2237">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.7071"
                                 y3="-0.6088"
                                 z3="-0.8897">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.5944"
                                 y3="0.2790"
                                 z3="-0.5270">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.0653"
                                 y3="-1.5754"
                                 z3="0.2390">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.9301"
                                 y3="-2.5281"
                                 z3="0.5903">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.8064"
                                 y3="1.2580"
                                 z3="-1.4183">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-1.5305"
                                 y3="2.0395"
                                 z3="-0.0019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.3107"
                                 y3="-0.7500"
                                 z3="-0.0555">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.1153"
                                 y3="-0.0490"
                                 z3="1.3553">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.5462"
                                 y3="0.5044"
                                 z3="1.2211">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.3100"
                                 y3="1.3778"
                                 z3="-0.2993">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.8370"
                                 y3="-1.8971"
                                 z3="1.3425">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.6141"
                                 y3="-2.2734"
                                 z3="-0.2015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.8137"
                                 y3="3.2495"
                                 z3="-1.5325">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.0118"
                                 y3="3.9614"
                                 z3="-0.1265">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.7248"
                                 y3="3.7090"
                                 z3="-0.0810">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.7316"
                                 y3="-0.2927"
                                 z3="-1.5052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-5.2305"
                                 y3="-0.9041"
                                 z3="0.0933">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-5.5301"
                                 y3="0.7685"
                                 z3="-0.3429">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.3280"
                                 y3="-2.7808"
                                 z3="-1.1861">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-0.7038"
                                 y3="-2.7546"
                                 z3="0.4855">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-1.9585"
                                 y3="-3.8912"
                                 z3="0.0306">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="0.5720"
                                 y3="1.1225"
                                 z3="1.9760">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.5884"
                                 y3="-0.0042"
                                 z3="-1.1335">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="3.4500"
                                 y3="-1.1737"
                                 z3="-1.7933">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="4.3530"
                                 y3="-1.0155"
                                 z3="1.1373">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="4.9389"
                                 y3="-2.1641"
                                 z3="-0.0648">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="3.2641"
                                 y3="-3.2458"
                                 z3="1.3464">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="2.6042"
                                 y3="-3.0917"
                                 z3="-0.2898">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="2.0659"
                                 y3="-1.9953"
                                 z3="0.9987">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a33" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a9 a29" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a10 a31" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a35" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a14 a37" order="S"/>
                           <bond atomRefs2="a15 a39" order="S"/>
                           <bond atomRefs2="a15 a38" order="S"/>
                           <bond atomRefs2="a15 a40" order="S"/>
                        </bondArray>
                        <formula concise="C 13 H 25 N 1 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">186.14519999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H25NO/c1-5-8-9-10-13(4,15)11-12-14(6-2)7-3/h15H,5-8,11-12H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,9,10,8,14,6,7,12,13,11,3,4,5,2,1/E:(2,3)(6,7)/CRV:9.2,10.2/rA:40ONCCCCCCCCC2CC2CCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2s3;s1s3;s2;s2;s5;s6;s7;s5;;s11s12;s12;s14;s3;s3;s4;s4;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s1;s12;s12;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="820">0.000000 4.307244 0.000000 2.427516 2.454766 0.000000 2.977969 1.459600 1.534589 0.000000 1.427613 3.850311 1.543610 2.580264 0.000000 4.566161 1.463490 2.869705 2.402522 4.298200 0.000000 5.240659 1.463448 3.762470 2.402719 4.981860 2.402646 0.000000 2.392527 4.974763 2.521484 3.914495 1.532112 5.169793 6.262103 0.000000 6.080666 2.461061 4.242136 3.757380 5.735618 1.519298 2.881429 6.501395 0.000000 5.597082 2.461025 4.254168 2.857189 5.225281 3.759541 1.519296 6.595162 4.277943 0.000000 2.357942 4.367389 2.489925 3.036681 1.474064 5.199308 5.267820 2.454163 6.576485 5.075878 0.000000 4.789075 6.143576 4.916410 4.984015 4.144228 7.315050 6.629881 4.881490 8.542796 5.819741 2.670231 0.000000 3.409122 5.071555 3.538512 3.807308 2.675328 6.098503 5.770467 3.501123 7.407538 5.260131 1.201287 1.468959 0.000000 5.198261 6.567508 5.669264 5.390969 4.920185 7.784746 6.769732 5.894547 9.026786 5.824725 3.539042 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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6800081 0.3215162 0.2374843</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
                            dictRef="cc:occupation"
                            size="200">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</array>
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                  <module cmlx:templateRef="l601.grossorbpop">
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                  </module>
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                  </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"
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                                 x3="0.486036"
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
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                                 x3="-2.373458"
                                 y3="-0.547585"
                                 z3="0.013955">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.753146"
                                 y3="1.31436"
                                 z3="-0.4643">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="-1.06358"
                                 y3="0.055975"
                                 z3="0.371781">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
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                                 x3="0.580765"
                                 y3="2.022108"
                                 z3="-0.080691">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-3.518482"
                                 y3="0.16865"
                                 z3="0.641901">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.414849"
                                 y3="-2.015383"
                                 z3="0.257629">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
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                                 y3="3.284123"
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                           </atom>
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                                 x3="-4.834601"
                                 y3="0.004555"
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                                 z3="-0.805898">
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                           <atom elementType="C"
                                 id="a11"
                                 x3="1.735514"
                                 y3="1.096466"
                                 z3="-0.192091">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.874012"
                                 y3="-0.556942"
                                 z3="-0.40153">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.706821"
                                 y3="0.338659"
                                 z3="-0.291823">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.871377"
                                 y3="-1.725088"
                                 z3="0.628415">
                              <property dictRef="g:atomicType">
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                           <atom elementType="C"
                                 id="a15"
                                 x3="2.682206"
                                 y3="-2.690905"
                                 z3="0.450061">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.720758"
                                 y3="1.021178"
                                 z3="-1.529871">
                              <property dictRef="g:atomicType">
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                           <atom elementType="H"
                                 id="a17"
                                 x3="-1.560323"
                                 y3="2.062187"
                                 z3="-0.348098">
                              <property dictRef="g:atomicType">
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                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.270105"
                                 y3="-0.689024"
                                 z3="0.183724">
                              <property dictRef="g:atomicType">
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                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.022043"
                                 y3="0.301458"
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                                 id="a20"
                                 x3="-3.665689"
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                                 id="a21"
                                 x3="-3.264905"
                                 y3="1.24379"
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                              <property dictRef="g:atomicType">
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                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.029879"
                                 y3="-2.269604"
                                 z3="1.278806">
                              <property dictRef="g:atomicType">
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                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.474394"
                                 y3="-2.329021"
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                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.851448"
                                 y3="3.021872"
                                 z3="-2.010796">
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                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.043532"
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                                 z3="-0.77963">
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                           <atom elementType="H"
                                 id="a26"
                                 x3="1.732242"
                                 y3="3.786718"
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                                 id="a27"
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                                 z3="-1.174651">
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                                 id="a28"
                                 x3="-5.156182"
                                 y3="-1.051454"
                                 z3="-0.196109">
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                                 id="a29"
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                                 z3="0.343647">
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                                 id="a30"
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                                 y3="-2.61961"
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                                 id="a32"
                                 x3="-1.730265"
                                 y3="-3.908269"
                                 z3="-0.600763">
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                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="0.503173"
                                 y3="1.78659"
                                 z3="1.940908">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.800489"
                                 y3="0.038245"
                                 z3="-0.27633">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="3.909732"
                                 y3="-0.981021"
                                 z3="-1.425846">
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                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="3.862106"
                                 y3="-1.302027"
                                 z3="1.650982">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="4.824066"
                                 y3="-2.279158"
                                 z3="0.517666">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="2.718373"
                                 y3="-3.508046"
                                 z3="1.193199">
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                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="2.687527"
                                 y3="-3.147147"
                                 z3="-0.557919">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="1.722008"
                                 y3="-2.15784"
                                 z3="0.575297">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a33" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a29" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a10 a31" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a35" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a37" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a15 a39" order="S"/>
                           <bond atomRefs2="a15 a40" order="S"/>
                           <bond atomRefs2="a15 a38" order="S"/>
                        </bondArray>
                        <formula concise="C 13 H 25 N 1 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">186.14519999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H25NO/c1-5-8-9-10-13(4,15)11-12-14(6-2)7-3/h15H,5-8,11-12H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,9,10,8,14,6,7,12,13,11,3,4,5,2,1/E:(2,3)(6,7)/CRV:9.2,10.2/rA:40ONCCCCCCCCC2CC2CCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2s3;s1s3;s2;s2;s5;s6;s7;s5;;s11s12;s12;s14;s3;s3;s4;s4;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s1;s12;s12;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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2.181065 4.605416 4.010166 4.827778 5.971813 4.154899 3.537917 3.492596 6.234145 6.682039 6.468848 6.328663 5.270400 6.624179 0.000000 5.243025 7.203678 5.701462 5.899803 4.666911 8.370510 7.520878 5.196540 9.636085 7.074819 3.243609 1.108279 2.115168 2.188870 3.530301 5.746450 6.675434 5.143101 6.083448 8.696899 8.210945 7.375537 8.622132 5.244552 6.266206 4.858100 9.557197 10.016446 10.480172 7.517106 5.997253 7.637472 5.141962 0.000000 5.634667 6.460602 5.285431 5.388939 4.680839 7.795877 6.626034 5.302405 8.892859 5.887830 3.250435 1.109209 2.115316 2.185200 2.819496 5.045895 6.351705 4.488543 5.859383 8.237955 7.801430 6.652411 7.688143 5.071333 6.377325 5.299289 8.727646 9.149209 9.843637 6.204401 4.793031 6.407739 5.531668 1.775877 0.000000 5.137983 6.490862 5.711432 5.267154 4.981543 7.593037 6.469194 6.094502 8.975228 6.221820 3.697578 2.183598 2.793031 1.106666 2.182512 6.042991 6.687076 4.427616 5.143942 7.614688 7.630014 5.982492 7.541767 6.416290 7.005367 5.975228 9.178617 9.208912 9.781110 6.985656 5.234430 6.567912 4.572312 2.528126 3.093895 0.000000 6.545100 7.420001 6.706931 6.335496 6.071617 8.695131 7.248385 7.020889 9.946877 6.628144 4.630091 2.171071 3.462797 1.107644 2.182125 6.769763 7.768992 5.347019 6.460395 8.831227 8.824350 6.896085 8.303354 7.090538 8.035515 6.906960 10.038459 10.080778 10.855333 7.276395 5.568482 6.845739 6.101314 2.449763 2.509662 1.778921 0.000000 6.463518 6.006803 6.168821 5.261193 6.064221 7.260881 5.427090 7.374119 8.436148 4.850389 4.907808 3.547912 4.123416 2.197121 1.105116 6.305283 7.190990 4.230476 5.345810 7.228572 7.657828 4.907848 6.376109 7.509383 8.222537 7.587170 8.708172 8.365026 9.348407 5.714162 3.972746 4.813405 5.787862 4.367024 3.829438 2.526700 2.529912 0.000000 6.394299 5.718245 5.634896 5.019476 5.602446 7.137831 5.289636 6.714265 8.166310 4.354270 4.364449 2.853308 3.496001 2.197986 1.106440 5.471383 6.724985 3.916630 5.454515 7.377393 7.499713 5.137856 6.266620 6.598396 7.636900 6.999903 8.214447 8.126907 9.173367 4.939751 3.321536 4.483083 5.946200 3.832835 2.634234 3.108593 2.544619 1.788188 0.000000 4.929529 4.436312 4.389000 3.563972 4.382319 5.734084 4.151481 5.724345 6.941153 3.702232 3.343587 2.854503 2.820329 2.193145 1.105361 4.528243 5.425401 2.505845 3.791050 5.857311 6.037505 3.818910 5.210214 5.854500 6.530060 6.068532 7.128943 7.009184 7.863814 4.496061 2.719080 4.045406 4.348445 3.876223 3.189925 2.543528 3.104964 1.788185 1.787494 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6165563 0.3266863 0.2328744</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= 198 198 199 199 199 MxSgAt= 40 MxSgA2= 40.</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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= 9870 NPrTT= 48595 LenC2= 9016 LenP2D= 28687.</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= 200 RedAO= T EigKep= 9.98D-04 NBF= 200</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200</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= 198 198 198 198 198 MxSgAt= 40 MxSgA2= 40.</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">-638.960167144676</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-639.094405473357</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.134238328681</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-639.365944707135</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.271539233778</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-639.371580255926</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005635548791</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-639.376181427201</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004601171275</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-639.376286849373</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000105422172</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-639.376331191475</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000044342103</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-639.376335331491</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004140016</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-639.376412445331</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000077113840</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-639.376412641207</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000195875</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-639.376412689677</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000048470</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-639.376412736977</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000047301</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-639.376412739226</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002249</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-639.376412739566</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000340</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-639.376412739614</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000048</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-639.376412739603</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000012</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">-639.376412740</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.369731910743e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.568203270537e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.251135973811e+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=206216280.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      141030 IEndB=      141030 NGot=   939524096 MDV=   737368017</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   737368017 LenY=   737327576</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=  20100 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">8.41087931e-02 -7.58478350e-01 -9.70034249e-02</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="40">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="40">8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001612473 0.024843383 0.027796171</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001488154 0.001387472 -0.002409379</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002628385 0.002917680 0.002895467</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009589634 0.013130076 -0.016435118</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004585378 -0.005751207 -0.028745726</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014519727 0.002332315 -0.016900591</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003658128 -0.012066316 -0.014510795</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001999597 0.008115321 0.003947137</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013804164 -0.000824155 0.003843520</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004515820 -0.012472954 0.004246151</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.044045024 0.033066159 0.010780469</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002005499 0.007839853 0.001363237</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.048100412 -0.037197799 -0.019301395</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002122233 -0.004987775 0.004071150</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000532845 -0.003975679 0.003267786</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000497607 -0.002297628 -0.004185856</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003937174 0.004753251 0.001259609</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002901715 -0.006137000 -0.001960752</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000491517 0.001723086 0.017354952</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000062259 0.002017029 0.015022001</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008768287 0.004950781 -0.000490000</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002761472 0.000285765 0.015330509</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007172615 0.003542549 -0.001661399</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000545408 -0.002637034 -0.004423448</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006461976 0.001502224 0.002000747</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004854902 -0.000764618 0.001788545</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002958944 -0.001874846 -0.004904855</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003422928 -0.005882874 0.001050290</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004993065 0.004916024 0.000779474</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000802044 0.003016132 -0.005182505</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006458042 0.000478424 0.001647290</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001829548 -0.006826275 0.001197459</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000473938 -0.013810648 0.008613252</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005535004 0.004776308 -0.003044702</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001959977 -0.004017922 -0.006209197</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002701868 0.004536169 0.003871858</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006635018 -0.002807142 -0.002327577</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000759157 -0.005618569 0.004848923</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003162872 -0.004029912 -0.005558267</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005725235 0.003850354 0.001275565</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.048100412</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.010658424</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">-639.394516942021</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-639.394525498773</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008556751</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-639.394525417097</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000081676</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-639.394525529213</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000112116</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-639.394525530631</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001418</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-639.394525532917</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002286</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-639.394525532998</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000081</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-639.394525533002</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000004</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">-639.394525533</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">8</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.358894913859e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.531864071044e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.233681151362e+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=206216280.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      141030 IEndB=      141030 NGot=   939524096 MDV=   737368017</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   737368017 LenY=   737327576</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=  20100 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="200">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="200">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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="200">-18.752020 -13.981063 -9.975021 -9.921034 -9.914068 -9.913673 -9.913140 -9.905139 -9.902954 -9.895880 -9.889407 -9.885296 -9.880314 -9.878292 -9.878092 -0.919005 -0.829132 -0.734070 -0.720922 -0.681062 -0.675373 -0.661628 -0.628978 -0.622576 -0.568989 -0.554275 -0.545335 -0.527650 -0.499505 -0.472474 -0.431547 -0.425241 -0.421054 -0.408527 -0.405834 -0.388553 -0.381946 -0.379783 -0.370610 -0.359892 -0.358767 -0.338206 -0.333350 -0.328261 -0.322648 -0.316242 -0.312637 -0.309850 -0.307073 -0.302878 -0.300000 -0.295645 -0.288833 -0.282256 -0.277436 -0.231548 -0.219984 -0.212200 -0.155120 -0.001262 0.019329 0.052932 0.064741 0.084217 0.090125 0.098183 0.099160 0.109626 0.115480 0.116420 0.121920 0.130252 0.131215 0.134469 0.141133 0.141693 0.149923 0.159605 0.165053 0.166354 0.172068 0.175775 0.178116 0.184105 0.186271 0.189830 0.191627 0.192316 0.196227 0.203502 0.209838 0.210962 0.212885 0.216746 0.227175 0.229061 0.239008 0.248133 0.255481 0.257005 0.270692 0.273160 0.277168 0.285295 0.291253 0.295522 0.305276 0.307530 0.314783 0.323785 0.336893 0.348088 0.352946 0.363422 0.370985 0.380107 0.387903 0.390300 0.402262 0.407075 0.416571 0.431385 0.440449 0.448930 0.451865 0.464201 0.474485 0.481867 0.499258 0.506187 0.519720 0.535125 0.554739 0.577776 0.608766 0.629797 0.670583 0.690248 0.709647 0.733116 0.770628 0.827635 0.833174 0.872519 0.876238 0.891156 0.894377 0.909334 0.913025 0.916087 0.932673 0.950918 0.959391 0.975559 0.987013 0.997922 1.022858 1.025064 1.036589 1.060210 1.070320 1.077716 1.090324 1.093517 1.099013 1.109985 1.111574 1.122973 1.123799 1.130515 1.175155 1.191890 1.215975 1.219604 1.238413 1.264241 1.275844 1.290696 1.323254 1.340363 1.366660 1.415420 1.465061 1.563036 1.724120 22.379097 22.513142 22.538308 22.564083 22.570294 22.626528 22.633207 22.642408 22.647293 22.654149 22.667796 22.687183 22.883908 31.560100 41.544036</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="200">29.117950 22.049520 15.961653 15.958067 15.957778 15.959096 15.959075 15.951581 15.959222 15.952170 15.956121 15.957540 15.955485 15.957004 15.957116 2.481333 1.713718 1.495529 1.527109 1.391317 1.509916 1.536911 1.457806 1.509170 1.480237 1.382476 1.390762 1.475147 1.346164 1.538485 1.096972 1.068441 1.103208 1.123188 0.960376 1.018914 1.117586 1.068101 1.209491 1.053320 1.165494 1.140022 1.160828 1.150175 1.247672 1.153906 1.225506 1.223795 1.228313 1.157266 1.282130 1.106908 1.750221 1.272170 1.432521 1.580839 1.292551 2.005925 1.703446 1.631039 1.480118 1.278816 1.016190 1.116602 1.174191 1.039934 1.124955 1.169627 1.169224 1.541408 1.186393 1.110994 1.588561 1.315691 1.023654 1.344114 1.104426 1.190513 1.271770 1.059949 1.080609 1.122430 1.095109 1.151344 1.057998 1.249764 1.179567 1.244324 1.159776 1.342957 1.202770 1.274521 1.240906 1.410305 1.372482 1.374284 1.311362 1.502194 1.721001 1.548145 1.363044 1.393095 1.382993 1.325155 1.282653 1.584282 1.483961 1.520946 1.524247 1.531377 1.380458 1.574653 1.553296 1.900175 1.870004 1.796944 2.185953 2.259268 2.012136 2.169806 2.498092 1.843165 2.070331 1.970661 1.783456 2.404946 1.956182 2.042615 1.925370 2.036705 1.883155 1.981900 1.776995 1.823206 1.983749 1.961256 1.977225 2.203493 2.281345 1.934627 2.332132 2.571601 2.552429 3.071759 2.946532 2.934730 3.090944 3.204508 2.998603 3.060251 2.909933 2.999900 3.129247 2.983998 2.875749 2.857975 2.571787 2.866897 2.686103 2.562482 2.618286 2.658217 2.597579 2.673776 2.593641 2.590077 2.686492 2.638530 2.626169 2.622381 2.595721 2.830332 2.712350 2.709374 3.098674 2.807044 2.893511 2.881319 2.790881 2.831866 2.926016 2.939600 3.022175 3.837058 5.066963 57.389271 57.402094 57.412492 57.410525 57.407589 57.402326 57.390258 57.378074 57.383549 57.382553 57.379198 57.376093 57.449977 80.071484 105.846698</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">6.358894913859D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT5797.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Tue May  9 20:27:29 2017</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="40">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="40">O N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="40">-0.435670 -0.038840 -0.443184 -0.401658 0.220648 -0.319187 -0.326002 -0.745524 -0.747859 -0.747274 -0.055964 -0.479193 -0.028363 -0.360913 -0.688683 0.219055 0.220098 0.260379 0.162459 0.183119 0.219613 0.177371 0.229528 0.219860 0.227634 0.240877 0.234996 0.221912 0.216243 0.234994 0.224974 0.219094 0.334467 0.239042 0.234490 0.216771 0.206245 0.219597 0.210860 0.223988</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="54">-9.91367 -9.91314 -9.90514 -9.90295 -9.89588 -9.88941 -9.88530 -9.88031 -9.87829 -9.87809 -0.91900 -0.82913 -0.73407 -0.72092 -0.68106 -0.67537 -0.66163 -0.62898 -0.62258 -0.56899 -0.55427 -0.54533 -0.52765 -0.49950 -0.47247 -0.43155 -0.42524 -0.42105 -0.40853 -0.40583 -0.38855 -0.38195 -0.37978 -0.37061 -0.35989 -0.35877 -0.33821 -0.33335 -0.32826 -0.32265 -0.31624 -0.31264 -0.30985 -0.30707 -0.30288 -0.30000 -0.29564 -0.28883 -0.28226 -0.27744 -0.23155 -0.21998 -0.21220 -0.15512</array>
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                           <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">39  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">40  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="200">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="200">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  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="200">1.13241 0.85937 0.94908 0.93042 1.35133 1.11655 0.95158 0.54731 0.37787 0.23525 1.15942 0.83086 0.82905 0.77528 0.89295 0.89810 1.21072 0.04504 0.04612 0.41524 1.17431 0.81411 0.72749 0.62639 0.86293 0.88889 0.90640 0.12772 0.09921 0.18604 1.17433 0.81413 0.72820 0.65220 0.83126 0.89740 0.89977 0.09992 0.11428 0.16906 1.17450 0.81391 0.74585 0.51607 0.88230 0.88430 0.73758 0.02928 0.03987 -0.04094 1.17436 0.81424 0.73354 0.61911 0.83022 0.90583 0.88554 0.03725 0.16750 0.15724 1.17436 0.81424 0.73416 0.61353 0.93352 0.78626 0.90113 0.16549 0.04762 0.15418 1.17424 0.81425 0.72823 0.70073 0.93870 0.86853 0.90546 0.24142 0.15671 0.19084 1.17426 0.81434 0.72715 0.67600 0.87796 0.91656 0.90923 0.15064 0.22585 0.20526 1.17426 0.81433 0.72684 0.68118 0.90805 0.90034 0.89563 0.20362 0.18841 0.18254 1.17448 0.81373 0.74550 0.34060 0.89243 0.85504 0.81040 0.04554 0.12583 0.24905 1.17426 0.81425 0.72780 0.64150 0.88280 0.88471 0.91564 0.15591 0.10809 0.15860 1.17454 0.81375 0.75030 0.35439 0.88855 0.86275 0.78015 0.08011 0.13695 0.18655 1.17433 0.81431 0.72636 0.61335 0.89303 0.86126 0.88923 0.13200 0.08765 0.16125 1.17425 0.81437 0.72486 0.68573 0.88800 0.89833 0.91660 0.16800 0.19103 0.22053 0.50999 0.27369 0.51288 0.27934 0.51727 0.25555 0.51307 0.31993 0.51255 0.30139 0.51823 0.27102 0.51287 0.30294 0.51803 0.27988 0.50942 0.27841 0.50908 0.26255 0.50883 0.25261 0.50904 0.26268 0.51248 0.28065 0.50953 0.28426 0.50902 0.26292 0.51298 0.27180 0.50954 0.28595 0.48888 0.18413 0.50846 0.25417 0.50754 0.26312 0.51356 0.27551 0.51427 0.28235 0.51112 0.27115 0.51034 0.28150 0.51099 0.26232</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="40">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="40">O N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="40">-0.451165 -0.102781 -0.413503 -0.380529 0.217290 -0.324817 -0.324497 -0.719117 -0.677233 -0.675185 -0.052596 -0.463561 -0.028048 -0.352757 -0.681700 0.216319 0.207784 0.227175 0.167003 0.186065 0.210749 0.184196 0.202091 0.212170 0.228374 0.238562 0.228275 0.206866 0.206207 0.228052 0.215225 0.204514 0.326993 0.237370 0.229339 0.210925 0.203373 0.217732 0.208156 0.226683</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.82832160e-01 -9.35290767e-01 4.90356847e-02</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.4647 -2.3773 0.1246</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.4255</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-86.9061 -99.2299 -94.7384</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-4.4520 -2.9276 -4.5694</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">6.7187 -5.6051 -1.1136 -4.4520 -2.9276 -4.5694</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">44.4003 -11.3325 -1.4012 -1.8794 -9.5372 1.5047 9.1615 1.4661 -19.3020 -0.8018</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3957.1395 -2164.1825 -364.7583 -37.0314 -38.1683 -0.1481 -29.3611 6.0462 37.7804 -1019.8214 -768.3841 -438.4208 15.1365 -6.2969 -7.3443</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">-639.3945255</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">3.413E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">6.266E-6</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">4.9951866,-4.1672371,-0.8279495,-3.3099857,-2.1765749,-3.3972056</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C13H25N1O1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.1828322 -0.9352908 0.0490357</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="0.48603561"
                        y3="2.5565099"
                        z3="1.31525625">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000009090 -0.000003126 -0.000028094</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000001665 -0.000010786 0.000007147</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000002543 -0.000005028 -0.000007051</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000001080 0.000000708 -0.000002943</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000003222 0.000005928 0.000033926</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000005034 -0.000002801 -0.000003619</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000002160 0.000007880 -0.000007091</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000000414 0.000010095 -0.000010069</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000004132 -0.000000832 0.000008257</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000001388 0.000002246 0.000003367</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000001122 -0.000001216 -0.000007355</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000003071 0.000011373 -0.000006194</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000005816 0.000004257 -0.000007046</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000015217 -0.000023790 0.000005422</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000002556 0.000008507 -0.000002966</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000002829 -0.000000405 0.000000587</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000002219 -0.000000791 -0.000002402</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000001594 0.000000640 0.000003826</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000002187 -0.000000457 0.000002679</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000001518 0.000001069 0.000009194</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000002438 -0.000000668 -0.000000688</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000001536 -0.000002439 0.000005785</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000001694 -0.000000997 0.000003985</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000002630 -0.000003830 -0.000002083</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000002765 -0.000001906 -0.000001679</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000002153 -0.000001463 -0.000003672</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000002906 -0.000002602 0.000002652</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000002099 0.000001071 0.000004563</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000000571 -0.000001456 0.000004716</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000001359 -0.000002971 0.000003493</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000000818 -0.000000713 0.000001445</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000000361 -0.000000741 0.000005984</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000003933 0.000002050 -0.000001610</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">-0.000000866 0.000000115 -0.000001576</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">-0.000003982 0.000000857 -0.000003371</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">0.000001833 0.000004203 -0.000004398</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">0.000004335 0.000002529 -0.000006321</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">0.000005499 0.000004889 0.000001208</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.38" size="3">0.000002391 0.000003338 -0.000000080</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.39" size="3">0.000002049 -0.000002736 0.000002071</array>
                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a2"
                        x3="-2.37345763"
                        y3="-0.54758546"
                        z3="0.01395526"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.75314623"
                        y3="1.31436038"
                        z3="-0.46430036"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.06358034"
                        y3="0.05597492"
                        z3="0.37178097"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.58076456"
                        y3="2.02210836"
                        z3="-0.08069104"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-3.51848214"
                        y3="0.16864965"
                        z3="0.64190093"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.41484906"
                        y3="-2.01538298"
                        z3="0.25762902"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.79709587"
                        y3="3.28412269"
                        z3="-0.9405223"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-4.83460113"
                        y3="0.00455473"
                        z3="-0.14201618"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.64766791"
                        y3="-2.82425368"
                        z3="-0.80589776"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.73551408"
                        y3="1.09646607"
                        z3="-0.19209093"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.87401191"
                        y3="-0.55694165"
                        z3="-0.40152975"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.70682064"
                        y3="0.33865861"
                        z3="-0.29182269"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.87137738"
                        y3="-1.72508773"
                        z3="0.62841496"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.68220588"
                        y3="-2.69090477"
                        z3="0.45006136"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-0.72075758"
                        y3="1.02117752"
                        z3="-1.52987093"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-1.56032305"
                        y3="2.06218678"
                        z3="-0.34809761"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.27010457"
                        y3="-0.68902411"
                        z3="0.18372441"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.02204335"
                        y3="0.30145758"
                        z3="1.46642029"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-3.66568867"
                        y3="-0.15618356"
                        z3="1.70409701"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-3.26490477"
                        y3="1.24379019"
                        z3="0.68059759"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.02987906"
                        y3="-2.26960433"
                        z3="1.27880607"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.47439444"
                        y3="-2.32902071"
                        z3="0.23701516"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.85144798"
                        y3="3.02187172"
                        z3="-2.01079638"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-0.04353234"
                        y3="3.98127481"
                        z3="-0.7796299"/>
                  <atom elementType="H"
                        id="a26"
                        x3="1.73224181"
                        y3="3.7867179"
                        z3="-0.64503608"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-4.70848335"
                        y3="0.37362117"
                        z3="-1.17465129"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-5.15618238"
                        y3="-1.05145384"
                        z3="-0.1961095"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-5.64747339"
                        y3="0.57650845"
                        z3="0.34364735"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-2.06214701"
                        y3="-2.61961047"
                        z3="-1.80829299"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-0.57242684"
                        y3="-2.56908564"
                        z3="-0.82464573"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-1.73026549"
                        y3="-3.90826859"
                        z3="-0.60076267"/>
                  <atom elementType="H"
                        id="a33"
                        x3="0.50317349"
                        y3="1.78658969"
                        z3="1.94090833"/>
                  <atom elementType="H"
                        id="a34"
                        x3="4.80048889"
                        y3="0.03824497"
                        z3="-0.27632992"/>
                  <atom elementType="H"
                        id="a35"
                        x3="3.90973246"
                        y3="-0.98102069"
                        z3="-1.42584647"/>
                  <atom elementType="H"
                        id="a36"
                        x3="3.86210591"
                        y3="-1.30202687"
                        z3="1.65098226"/>
                  <atom elementType="H"
                        id="a37"
                        x3="4.82406592"
                        y3="-2.27915776"
                        z3="0.51766562"/>
                  <atom elementType="H"
                        id="a38"
                        x3="2.71837329"
                        y3="-3.50804623"
                        z3="1.19319921"/>
                  <atom elementType="H"
                        id="a39"
                        x3="2.68752735"
                        y3="-3.14714716"
                        z3="-0.55791898"/>
                  <atom elementType="H"
                        id="a40"
                        x3="1.72200771"
                        y3="-2.15783986"
                        z3="0.57529743"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a33" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a9 a29" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a10 a32" order="S"/>
                  <bond atomRefs2="a10 a31" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a35" order="S"/>
                  <bond atomRefs2="a12 a34" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a37" order="S"/>
                  <bond atomRefs2="a14 a36" order="S"/>
                  <bond atomRefs2="a15 a39" order="S"/>
                  <bond atomRefs2="a15 a40" order="S"/>
                  <bond atomRefs2="a15 a38" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">186.14519999999993</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C13H25NO/c1-5-8-9-10-13(4,15)11-12-14(6-2)7-3/h15H,5-8,11-12H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,9,10,8,14,6,7,12,13,11,3,4,5,2,1/E:(2,3)(6,7)/CRV:9.2,10.2/rA:40ONCCCCCCCCC2CC2CCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2s3;s1s3;s2;s2;s5;s6;s7;s5;;s11s12;s12;s14;s3;s3;s4;s4;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s1;s12;s12;s14;s14;s15;s15;s15;/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-KIMIK2031</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000040724</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">9-May-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">114</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C13H25NO)]</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="0.48604"
                        y3="2.55651"
                        z3="1.31526"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-2.37346"
                        y3="-0.54759"
                        z3="0.01396"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.75315"
                        y3="1.31436"
                        z3="-0.4643"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.06358"
                        y3="0.05598"
                        z3="0.37178"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.58077"
                        y3="2.02211"
                        z3="-0.08069"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-3.51848"
                        y3="0.16865"
                        z3="0.6419"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.41485"
                        y3="-2.01538"
                        z3="0.25763"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.7971"
                        y3="3.28412"
                        z3="-0.94052"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-4.8346"
                        y3="0.00456"
                        z3="-0.14202"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.64767"
                        y3="-2.82425"
                        z3="-0.8059"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.73551"
                        y3="1.09647"
                        z3="-0.19209"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.87401"
                        y3="-0.55694"
                        z3="-0.40153"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.70682"
                        y3="0.33866"
                        z3="-0.29182"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.87138"
                        y3="-1.72509"
                        z3="0.62842"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.68221"
                        y3="-2.69091"
                        z3="0.45006"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-0.72076"
                        y3="1.02118"
                        z3="-1.52987"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-1.56032"
                        y3="2.06219"
                        z3="-0.3481"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.27011"
                        y3="-0.68902"
                        z3="0.18372"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.02204"
                        y3="0.30146"
                        z3="1.46642"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-3.66569"
                        y3="-0.15618"
                        z3="1.7041"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-3.26491"
                        y3="1.24379"
                        z3="0.6806"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.02988"
                        y3="-2.2696"
                        z3="1.27881"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.47439"
                        y3="-2.32902"
                        z3="0.23702"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.85145"
                        y3="3.02187"
                        z3="-2.0108"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-0.04353"
                        y3="3.98128"
                        z3="-0.77963"/>
                  <atom elementType="H"
                        id="a26"
                        x3="1.73224"
                        y3="3.78672"
                        z3="-0.64504"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-4.70848"
                        y3="0.37362"
                        z3="-1.17465"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-5.15618"
                        y3="-1.05145"
                        z3="-0.19611"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-5.64747"
                        y3="0.57651"
                        z3="0.34365"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-2.06215"
                        y3="-2.61961"
                        z3="-1.80829"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-0.57243"
                        y3="-2.56909"
                        z3="-0.82465"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-1.73027"
                        y3="-3.90827"
                        z3="-0.60076"/>
                  <atom elementType="H"
                        id="a33"
                        x3="0.50317"
                        y3="1.78659"
                        z3="1.94091"/>
                  <atom elementType="H"
                        id="a34"
                        x3="4.80049"
                        y3="0.03825"
                        z3="-0.27633"/>
                  <atom elementType="H"
                        id="a35"
                        x3="3.90973"
                        y3="-0.98102"
                        z3="-1.42585"/>
                  <atom elementType="H"
                        id="a36"
                        x3="3.86211"
                        y3="-1.30203"
                        z3="1.65098"/>
                  <atom elementType="H"
                        id="a37"
                        x3="4.82407"
                        y3="-2.27916"
                        z3="0.51767"/>
                  <atom elementType="H"
                        id="a38"
                        x3="2.71837"
                        y3="-3.50805"
                        z3="1.1932"/>
                  <atom elementType="H"
                        id="a39"
                        x3="2.68753"
                        y3="-3.14715"
                        z3="-0.55792"/>
                  <atom elementType="H"
                        id="a40"
                        x3="1.72201"
                        y3="-2.15784"
                        z3="0.5753"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a33" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a9 a29" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a10 a32" order="S"/>
                  <bond atomRefs2="a10 a31" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a35" order="S"/>
                  <bond atomRefs2="a12 a34" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a37" order="S"/>
                  <bond atomRefs2="a14 a36" order="S"/>
                  <bond atomRefs2="a15 a39" order="S"/>
                  <bond atomRefs2="a15 a40" order="S"/>
                  <bond atomRefs2="a15 a38" order="S"/>
               </bondArray>
               <formula concise="C 13 H 25 N 1 O 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">186.14519999999993</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/C13H25NO/c1-5-8-9-10-13(4,15)11-12-14(6-2)7-3/h15H,5-8,11-12H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,9,10,8,14,6,7,12,13,11,3,4,5,2,1/E:(2,3)(6,7)/CRV:9.2,10.2/rA:40ONCCCCCCCCC2CC2CCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2s3;s1s3;s2;s2;s5;s6;s7;s5;;s11s12;s12;s14;s3;s3;s4;s4;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s1;s12;s12;s14;s14;s15;s15;s15;/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-7717.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=000040724-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">000040724</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="40">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="40">16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="40">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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="40">0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="40">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000087 0.000015 0.035627 0.010139</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-7.688869e-07</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">1022.8989106573</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">200</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">460</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">200</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">59</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="0.486036"
                                 y3="2.55651"
                                 z3="1.315256">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-2.373458"
                                 y3="-0.547585"
                                 z3="0.013955">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.753146"
                                 y3="1.31436"
                                 z3="-0.4643">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.06358"
                                 y3="0.055975"
                                 z3="0.371781">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.580765"
                                 y3="2.022108"
                                 z3="-0.080691">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-3.518482"
                                 y3="0.16865"
                                 z3="0.641901">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.414849"
                                 y3="-2.015383"
                                 z3="0.257629">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.797096"
                                 y3="3.284123"
                                 z3="-0.940522">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-4.834601"
                                 y3="0.004555"
                                 z3="-0.142016">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.647668"
                                 y3="-2.824254"
                                 z3="-0.805898">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.735514"
                                 y3="1.096466"
                                 z3="-0.192091">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.874012"
                                 y3="-0.556942"
                                 z3="-0.40153">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.706821"
                                 y3="0.338659"
                                 z3="-0.291823">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.871377"
                                 y3="-1.725088"
                                 z3="0.628415">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.682206"
                                 y3="-2.690905"
                                 z3="0.450061">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.720758"
                                 y3="1.021178"
                                 z3="-1.529871">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-1.560323"
                                 y3="2.062187"
                                 z3="-0.348098">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.270105"
                                 y3="-0.689024"
                                 z3="0.183724">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.022043"
                                 y3="0.301458"
                                 z3="1.46642">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.665689"
                                 y3="-0.156184"
                                 z3="1.704097">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.264905"
                                 y3="1.24379"
                                 z3="0.680598">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.029879"
                                 y3="-2.269604"
                                 z3="1.278806">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.474394"
                                 y3="-2.329021"
                                 z3="0.237015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.851448"
                                 y3="3.021872"
                                 z3="-2.010796">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.043532"
                                 y3="3.981275"
                                 z3="-0.77963">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.732242"
                                 y3="3.786718"
                                 z3="-0.645036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.708483"
                                 y3="0.373621"
                                 z3="-1.174651">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-5.156182"
                                 y3="-1.051454"
                                 z3="-0.196109">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-5.647473"
                                 y3="0.576508"
                                 z3="0.343647">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.062147"
                                 y3="-2.61961"
                                 z3="-1.808293">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-0.572427"
                                 y3="-2.569086"
                                 z3="-0.824646">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-1.730265"
                                 y3="-3.908269"
                                 z3="-0.600763">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="0.503173"
                                 y3="1.78659"
                                 z3="1.940908">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.800489"
                                 y3="0.038245"
                                 z3="-0.27633">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="3.909732"
                                 y3="-0.981021"
                                 z3="-1.425846">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="3.862106"
                                 y3="-1.302027"
                                 z3="1.650982">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="4.824066"
                                 y3="-2.279158"
                                 z3="0.517666">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="2.718373"
                                 y3="-3.508046"
                                 z3="1.193199">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="2.687527"
                                 y3="-3.147147"
                                 z3="-0.557919">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="1.722008"
                                 y3="-2.15784"
                                 z3="0.575297">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a33" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a29" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a10 a31" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a35" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a37" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a15 a39" order="S"/>
                           <bond atomRefs2="a15 a40" order="S"/>
                           <bond atomRefs2="a15 a38" order="S"/>
                        </bondArray>
                        <formula concise="C 13 H 25 N 1 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">186.14519999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H25NO/c1-5-8-9-10-13(4,15)11-12-14(6-2)7-3/h15H,5-8,11-12H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,9,10,8,14,6,7,12,13,11,3,4,5,2,1/E:(2,3)(6,7)/CRV:9.2,10.2/rA:40ONCCCCCCCCC2CC2CCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2s3;s1s3;s2;s2;s5;s6;s7;s5;;s11s12;s12;s14;s3;s3;s4;s4;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s1;s12;s12;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="820">0.000000 4.416503 0.000000 2.499065 2.514156 0.000000 3.089358 1.485969 1.542379 0.000000 1.497741 3.916595 1.558006 2.602745 0.000000 4.710780 1.489426 3.191146 2.472287 4.556454 0.000000 5.516875 1.488463 3.790729 2.475779 5.038799 2.477029 0.000000 2.390547 5.064131 2.551471 3.950341 1.542333 5.552877 6.311650 0.000000 6.078264 2.527135 4.298573 3.806209 5.779314 1.540656 3.177273 6.565759 0.000000 6.164788 2.526292 4.247939 3.166039 5.383221 3.814910 1.540756 6.580825 4.312707 0.000000 2.442339 4.430464 2.512967 3.038997 1.484139 5.400080 5.206858 2.495320 6.660420 5.214856 0.000000 4.911142 6.261278 4.991623 5.035225 4.195225 7.500947 6.489323 4.950930 8.730554 5.982739 2.711235 0.000000 3.526110 5.166059 3.599043 3.838776 2.720054 6.297233 5.663472 3.569820 7.550306 5.406465 1.235983 1.475287 0.000000 5.501306 6.384516 5.640787 5.252794 5.037106 7.628659 6.303839 6.083170 8.909505 5.807347 3.632672 1.557356 2.542062 0.000000 5.753876 5.508516 5.355357 4.645685 5.187508 6.830987 5.145224 6.417813 8.007400 4.510324 3.956357 2.588321 3.119175 1.542317 0.000000 3.450847 2.752423 1.105643 2.159959 2.189965 3.642891 3.909706 2.787855 4.459077 4.021274 2.797963 4.987537 3.707680 5.769565 5.411086 0.000000 2.683037 2.757387 1.106473 2.188576 2.158094 2.898270 4.209952 2.720573 3.872624 4.908616 3.437949 6.032801 4.602416 6.693310 6.420903 1.784701 0.000000 3.519319 2.114928 2.160280 1.104532 2.853793 3.390794 2.522819 4.264826 4.628367 2.726947 2.711405 4.187323 3.185022 4.292208 3.576954 2.462577 3.084908 0.000000 2.717060 2.157974 2.196806 1.122596 2.814815 2.632428 2.961222 4.242514 4.148592 3.914704 3.314637 5.310126 4.122770 5.362341 4.869156 3.096212 2.585031 1.786554 0.000000 4.974608 2.163247 3.917570 2.931049 5.095370 1.120467 2.667113 6.224642 2.190965 4.182234 5.859834 7.838454 6.696077 7.773411 6.949330 4.529608 3.683102 3.758383 2.693472 0.000000 4.024374 2.109055 2.761287 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                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C13H25NO</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="0.545434"
                                 y3="2.557386"
                                 z3="1.338525">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-2.293708"
                                 y3="-0.535995"
                                 z3="-0.031058">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.688426"
                                 y3="1.349027"
                                 z3="-0.467793">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.987575"
                                 y3="0.068636"
                                 z3="0.338458">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.641019"
                                 y3="2.057375"
                                 z3="-0.070048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-3.442638"
                                 y3="0.156328"
                                 z3="0.616273">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.323588"
                                 y3="-2.009489"
                                 z3="0.177373">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.845988"
                                 y3="3.341257"
                                 z3="-0.899762">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-4.759251"
                                 y3="0.001204"
                                 z3="-0.168641">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.552776"
                                 y3="-2.786805"
                                 z3="-0.906858">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.802397"
                                 y3="1.143384"
                                 z3="-0.206034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.952709"
                                 y3="-0.48839"
                                 z3="-0.459542">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.77911"
                                 y3="0.395516"
                                 z3="-0.325945">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.96111"
                                 y3="-1.680909"
                                 z3="0.54205">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.778789"
                                 y3="-2.651083"
                                 z3="0.343002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.65624"
                                 y3="1.08176"
                                 z3="-1.540164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-1.500903"
                                 y3="2.087757"
                                 z3="-0.331996">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.188982"
                                 y3="-0.665646"
                                 z3="0.130923">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.945417"
                                 y3="0.288077"
                                 z3="1.43859">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.585031"
                                 y3="-0.195008"
                                 z3="1.670662">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.197012"
                                 y3="1.232106"
                                 z3="0.680261">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.93444"
                                 y3="-2.285248"
                                 z3="1.191352">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.380805"
                                 y3="-2.330502"
                                 z3="0.151418">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.899895"
                                 y3="3.105189"
                                 z3="-1.976136">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.000539"
                                 y3="4.028004"
                                 z3="-0.720435">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.778015"
                                 y3="3.843633"
                                 z3="-0.594219">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.63821"
                                 y3="0.39589"
                                 z3="-1.192371">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-5.073056"
                                 y3="-1.055591"
                                 z3="-0.24742">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-5.57528"
                                 y3="0.555205"
                                 z3="0.332297">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.97102"
                                 y3="-2.561281"
                                 z3="-1.90319">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-0.479515"
                                 y3="-2.523181"
                                 z3="-0.92169">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-1.626813"
                                 y3="-3.876023"
                                 z3="-0.727651">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="0.569725"
                                 y3="1.77282"
                                 z3="1.945466">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.874993"
                                 y3="0.110571"
                                 z3="-0.321994">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="3.989297"
                                 y3="-0.887478"
                                 z3="-1.493821">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="3.950974"
                                 y3="-1.282598"
                                 z3="1.574501">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="4.91766"
                                 y3="-2.224981"
                                 z3="0.416057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="2.822726"
                                 y3="-3.485532"
                                 z3="1.066221">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="2.785256"
                                 y3="-3.082945"
                                 z3="-0.675655">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="1.81492"
                                 y3="-2.128414"
                                 z3="0.482988">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a33" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a29" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a10 a31" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a35" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a37" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a15 a39" order="S"/>
                           <bond atomRefs2="a15 a40" order="S"/>
                           <bond atomRefs2="a15 a38" order="S"/>
                        </bondArray>
                        <formula concise="C 13 H 25 N 1 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">186.14519999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H25NO/c1-5-8-9-10-13(4,15)11-12-14(6-2)7-3/h15H,5-8,11-12H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,9,10,8,14,6,7,12,13,11,3,4,5,2,1/E:(2,3)(6,7)/CRV:9.2,10.2/rA:40ONCCCCCCCCC2CC2CCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2s3;s1s3;s2;s2;s5;s6;s7;s5;;s11s12;s12;s14;s3;s3;s4;s4;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s1;s12;s12;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6165563 0.3266863 0.2328744</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= 9870 NPrTT= 48595 LenC2= 9016 LenP2D= 28687.</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= 200 RedAO= T EigKep= 9.98D-04 NBF= 200</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200</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= 198 198 198 198 198 MxSgAt= 40 MxSgA2= 40.</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">-639.002549307390</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-639.120557868740</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.118008561350</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-639.378218977118</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.257661108378</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-639.387668335118</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.009449358000</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-639.394186446013</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.006518110895</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-639.394325765800</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000139319787</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-639.394334568308</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008802508</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-639.394339432680</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004864373</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-639.394520918492</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000181485811</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-639.394521224901</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000306409</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-639.394521251021</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000026120</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-639.394521370741</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000119720</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-639.394521416093</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000045352</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-639.394521416658</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000565</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-639.394521416689</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000031</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-639.394521416701</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000013</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">-639.394521417</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.358894936560e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.531864068321e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.233681142591e+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=206216620.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      141370 IEndB=      141370 NGot=   939524096 MDV=   737367677</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   737367677 LenY=   737327236</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=  20100 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=    40.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     41 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=1111111111111111111111111111111111111111</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= 939523492 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=206086795.</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= 20100 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 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">120 vectors produced by pass 0 Test12= 8.32D-15 1.00D-09 XBig12= 1.80D+02 5.78D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 120 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">120 vectors produced by pass 1 Test12= 8.32D-15 1.00D-09 XBig12= 8.00D+01 2.92D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">120 vectors produced by pass 2 Test12= 8.32D-15 1.00D-09 XBig12= 3.41D-01 6.72D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">120 vectors produced by pass 3 Test12= 8.32D-15 1.00D-09 XBig12= 6.38D-05 6.03D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">47 vectors produced by pass 4 Test12= 8.32D-15 1.00D-09 XBig12= 3.76D-09 4.74D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 5 Test12= 8.32D-15 1.00D-09 XBig12= 9.97D-14 3.12D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.42D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 530 with 123 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 154.54 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">179.557 -14.273 161.807 -3.231 -0.636 122.268</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">265.662 -40.166 248.511 -8.674 7.548 208.752</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">PT2542.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Tue May  9 20:38:08 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="59">-18.75202 -13.98106 -9.97502 -9.92103 -9.91407 -9.91367 -9.91314 -9.90514 -9.90295 -9.89588 -9.88941 -9.88530 -9.88032 -9.87829 -9.87809 -0.91901 -0.82913 -0.73407 -0.72092 -0.68106 -0.67537 -0.66163 -0.62898 -0.62258 -0.56899 -0.55427 -0.54534 -0.52765 -0.49950 -0.47247 -0.43155 -0.42524 -0.42105 -0.40853 -0.40583 -0.38855 -0.38195 -0.37978 -0.37061 -0.35989 -0.35877 -0.33821 -0.33335 -0.32826 -0.32265 -0.31624 -0.31264 -0.30985 -0.30707 -0.30288 -0.30000 -0.29564 -0.28883 -0.28226 -0.27744 -0.23155 -0.21998 -0.21220 -0.15512</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="141">-0.00126 0.01933 0.05293 0.06474 0.08422 0.09013 0.09819 0.09916 0.10963 0.11548 0.11642 0.12192 0.13025 0.13122 0.13447 0.14113 0.14169 0.14992 0.15961 0.16505 0.16636 0.17207 0.17577 0.17812 0.18411 0.18627 0.18983 0.19163 0.19232 0.19623 0.20350 0.20984 0.21096 0.21289 0.21675 0.22718 0.22906 0.23901 0.24813 0.25548 0.25701 0.27070 0.27316 0.27717 0.28530 0.29125 0.29552 0.30528 0.30753 0.31478 0.32379 0.33689 0.34809 0.35295 0.36342 0.37098 0.38011 0.38790 0.39030 0.40226 0.40708 0.41657 0.43138 0.44045 0.44893 0.45187 0.46420 0.47448 0.48187 0.49926 0.50619 0.51972 0.53513 0.55474 0.57777 0.60878 0.62979 0.67058 0.69024 0.70965 0.73312 0.77063 0.82763 0.83317 0.87252 0.87624 0.89116 0.89437 0.90933 0.91303 0.91609 0.93267 0.95092 0.95939 0.97556 0.98701 0.99793 1.02286 1.02506 1.03659 1.06021 1.07032 1.07772 1.09032 1.09352 1.09901 1.10999 1.11157 1.12297 1.12380 1.13051 1.17516 1.19189 1.21598 1.21960 1.23841 1.26424 1.27584 1.29070 1.32326 1.34037 1.36666 1.41542 1.46506 1.56303 1.72412 22.37910 22.51314 22.53831 22.56408 22.57029 22.62653 22.63320 22.64241 22.64729 22.65415 22.66780 22.68718 22.88391 31.56010 41.54403</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="40">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="40">O N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="40">-0.451155 -0.102818 -0.413533 -0.380419 0.217243 -0.324781 -0.324525 -0.719108 -0.677226 -0.675143 -0.052533 -0.463530 -0.028094 -0.352770 -0.681694 0.216317 0.207783 0.227134 0.166993 0.186052 0.210739 0.184195 0.202097 0.212171 0.228372 0.238565 0.228273 0.206862 0.206203 0.228044 0.215215 0.204508 0.326994 0.237370 0.229337 0.210925 0.203372 0.217732 0.208157 0.226675</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="15">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="15">O N C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="15">-0.124161 -0.102818 0.010567 0.013709 0.217243 0.072010 0.061766 -0.040000 -0.035888 -0.027376 -0.052533 0.003177 -0.028094 0.061528 -0.029131</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.89939032e-01 -9.34828270e-01 2.61576613e-02</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.79556960e+02 -1.42734698e+01 1.61806997e+02 -3.23125354e+00 -6.36377971e-01 1.22267734e+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">-5.8172 -2.6982 -0.0007 -0.0004 0.0004 14.4266 23.4401 24.7996 35.8628</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="114">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="114">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="114">22.9899 23.6647 35.8464 58.6561 64.5927 83.8447 87.5690 91.7869 125.6605 141.1231 156.5092 190.0037 196.8715 201.5663 238.1907 246.0995 273.8692 274.3581 288.7910 313.1936 329.4156 331.9464 354.8223 390.3383 418.8577 446.3314 475.6653 492.3333 552.7983 574.1616 641.3377 745.1500 764.2633 777.4226 795.8533 799.0403 829.4265 850.0636 876.9801 908.4268 919.0564 972.3817 997.1514 1017.3500 1032.9261 1062.6173 1073.5236 1075.8551 1083.0615 1084.7469 1091.4327 1098.3835 1106.9342 1138.2435 1158.3582 1203.0631 1216.1100 1222.9510 1254.2600 1257.4792 1264.0093 1284.0402 1290.3631 1304.8042 1316.0364 1328.1957 1342.7688 1362.1852 1368.2968 1375.4114 1384.4479 1386.4396 1387.3390 1387.6146 1440.5407 1452.8055 1457.0690 1460.9233 1462.7636 1468.0418 1470.8035 1471.6073 1476.4018 1477.8554 1479.5852 1485.1351 1486.8733 1490.6451 2260.5983 2821.3555 2845.1396 2857.4905 2966.6298 2976.1992 2981.7775 2983.0199 2986.7457 2997.3945 3002.0900 3017.4158 3031.1473 3035.1284 3040.1083 3041.0313 3067.9705 3073.4575 3074.7321 3075.3973 3078.3587 3090.8629 3091.5431 3101.1983 3112.3015 3543.8435</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="114">3.2784 2.8652 3.6992 3.3734 2.3674 2.4259 2.1216 2.8615 2.6528 1.9296 1.8810 1.6138 1.3481 1.1463 1.2997 1.8475 2.1766 1.3628 1.7985 3.0866 2.1628 2.7916 2.8470 3.5343 3.0362 2.9201 2.7472 3.1216 4.9653 4.3642 2.8746 2.5418 1.6817 1.2902 1.1933 1.1860 2.2912 2.1527 1.4783 1.9971 1.8830 2.4718 2.0096 1.4898 2.2337 2.3121 1.9019 1.9979 1.8214 2.2665 2.6795 1.7495 1.9445 2.0661 1.9121 2.2575 2.3107 1.2559 1.6296 1.2505 1.2937 1.1886 1.2676 1.1925 1.3469 1.6923 1.4222 1.3234 1.3396 1.2543 1.3405 1.2492 1.2307 1.2382 1.0791 1.0863 1.0571 1.0577 1.0560 1.0671 1.0494 1.0563 1.0449 1.0602 1.0637 1.0621 1.0686 1.0753 11.8359 1.0711 1.0723 1.0712 1.0589 1.0354 1.0357 1.0357 1.0626 1.0382 1.0558 1.0981 1.0864 1.0873 1.0864 1.1012 1.1019 1.0982 1.1003 1.0980 1.1000 1.1002 1.1002 1.1003 1.1007 1.0659</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="114">0.0010 0.0009 0.0028 0.0068 0.0058 0.0100 0.0096 0.0142 0.0247 0.0226 0.0271 0.0343 0.0308 0.0274 0.0434 0.0659 0.0962 0.0604 0.0884 0.1784 0.1383 0.1812 0.2112 0.3173 0.3138 0.3427 0.3662 0.4458 0.8940 0.8477 0.6966 0.8315 0.5787 0.4594 0.4453 0.4461 0.9287 0.9165 0.6699 0.9710 0.9371 1.3770 1.1773 0.9085 1.4042 1.5382 1.2914 1.3625 1.2588 1.5713 1.8806 1.2435 1.4038 1.5772 1.5117 1.9251 2.0134 1.1067 1.5104 1.1650 1.2178 1.1547 1.2436 1.1962 1.3744 1.7589 1.5108 1.4468 1.4778 1.3981 1.5138 1.4147 1.3956 1.4047 1.3194 1.3508 1.3223 1.3300 1.3312 1.3550 1.3375 1.3478 1.3420 1.3643 1.3720 1.3802 1.3919 1.4078 35.6368 5.0232 5.1142 5.1535 5.4908 5.4037 5.4256 5.4301 5.5850 5.4959 5.6062 5.8906 5.8812 5.9015 5.9158 6.0001 6.1109 6.1122 6.1286 6.1184 6.1417 6.1925 6.1953 6.2349 6.2819 7.8869</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="114">0.1359 0.1795 0.1752 0.0622 0.1747 0.9466 0.2695 0.0324 3.3667 1.5693 2.1472 3.3705 0.1626 5.7821 0.8659 0.2785 25.9838 101.3712 27.8102 7.9814 24.7885 9.3172 10.7156 8.7739 7.6466 1.5663 6.5792 0.4506 9.1283 8.5445 14.6078 11.0183 5.4791 12.9922 2.6625 6.6468 10.2760 12.0852 9.6432 4.5818 8.7242 7.7705 9.0762 9.2692 31.4598 24.7454 13.0391 3.8035 0.1555 1.9959 27.5942 1.3854 32.3448 14.0590 19.6186 37.8573 36.5263 0.4364 6.7934 1.0466 38.3671 14.2984 7.1962 30.3796 11.4165 38.5656 11.7417 2.1193 7.2103 21.5434 6.9173 21.9014 15.4308 8.8749 4.1752 7.8461 5.4164 1.8105 3.4171 7.0725 6.2478 1.2117 11.5718 2.3288 7.5951 17.7033 8.3592 11.0195 9.9779 71.1967 31.9673 212.3614 26.9759 30.8409 31.8599 34.4319 40.9115 7.8198 32.4136 27.5107 7.7321 18.7856 13.6508 11.7773 22.3525 59.9761 58.6706 68.2622 69.7067 32.8584 47.4189 30.2862 23.4828 4.2378</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="40">8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
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                        id="a38"
                        x3="2.718373"
                        y3="-3.508046"
                        z3="1.193199"/>
                  <atom elementType="H"
                        id="a39"
                        x3="2.687527"
                        y3="-3.147147"
                        z3="-0.557919"/>
                  <atom elementType="H"
                        id="a40"
                        x3="1.722008"
                        y3="-2.15784"
                        z3="0.575297"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a33" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a9 a29" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a10 a32" order="S"/>
                  <bond atomRefs2="a10 a31" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a35" order="S"/>
                  <bond atomRefs2="a12 a34" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a37" order="S"/>
                  <bond atomRefs2="a14 a36" order="S"/>
                  <bond atomRefs2="a15 a39" order="S"/>
                  <bond atomRefs2="a15 a40" order="S"/>
                  <bond atomRefs2="a15 a38" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">186.14519999999993</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C13H25NO/c1-5-8-9-10-13(4,15)11-12-14(6-2)7-3/h15H,5-8,11-12H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,9,10,8,14,6,7,12,13,11,3,4,5,2,1/E:(2,3)(6,7)/CRV:9.2,10.2/rA:40ONCCCCCCCCC2CC2CCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2s3;s1s3;s2;s2;s5;s6;s7;s5;;s11s12;s12;s14;s3;s3;s4;s4;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s1;s12;s12;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
