<?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-KIMIK2080</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000266170</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">4-Mar-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#popt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInputnosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="N"
                        id="a1"
                        x3="3.29545"
                        y3="0.49419"
                        z3="-0.13932"/>
                  <atom elementType="C"
                        id="a2"
                        x3="-0.23973"
                        y3="-1.09502"
                        z3="-0.15895"/>
                  <atom elementType="C"
                        id="a3"
                        x3="1.18179"
                        y3="-0.68933"
                        z3="-0.63875"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.87605"
                        y3="-1.99774"
                        z3="-1.25593"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.13509"
                        y3="-1.86878"
                        z3="1.18246"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.10527"
                        y3="0.16103"
                        z3="-0.01846"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.87008"
                        y3="0.3160"
                        z3="0.2993"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.30644"
                        y3="-2.42792"
                        z3="-0.9450"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.71474"
                        y3="-3.13505"
                        z3="1.11566"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.16575"
                        y3="1.0725"
                        z3="-1.09037"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.86353"
                        y3="0.43423"
                        z3="1.12878"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.95023"
                        y3="2.22336"
                        z3="-1.01075"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.64961"
                        y3="1.58927"
                        z3="1.20947"/>
                  <atom elementType="C"
                        id="a14"
                        x3="4.11693"
                        y3="1.05085"
                        z3="0.97817"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.38321"
                        y3="1.38936"
                        z3="-1.33201"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.69579"
                        y3="2.48887"
                        z3="0.14312"/>
                  <atom elementType="H"
                        id="a17"
                        x3="1.81722"
                        y3="-1.59549"
                        z3="-0.72417"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.1333"
                        y3="-0.27259"
                        z3="-1.66244"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.24168"
                        y3="-2.89492"
                        z3="-1.39705"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.8597"
                        y3="-1.46375"
                        z3="-2.22609"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.28653"
                        y3="-1.1928"
                        z3="1.95439"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.15379"
                        y3="-2.13774"
                        z3="1.52791"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.86521"
                        y3="-0.0884"
                        z3="1.33611"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.29926"
                        y3="1.26856"
                        z3="0.3306"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.35886"
                        y3="-3.03512"
                        z3="-0.03406"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.9647"
                        y3="-1.56176"
                        z3="-0.79922"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.72442"
                        y3="-3.02431"
                        z3="-1.76324"/>
                  <atom elementType="H"
                        id="a28"
                        x3="0.77425"
                        y3="-3.61847"
                        z3="2.09689"/>
                  <atom elementType="H"
                        id="a29"
                        x3="0.29949"
                        y3="-3.86657"
                        z3="0.41269"/>
                  <atom elementType="H"
                        id="a30"
                        x3="1.74199"
                        y3="-2.9160"
                        z3="0.79471"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-0.59278"
                        y3="0.88002"
                        z3="-1.99656"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-1.85948"
                        y3="-0.25067"
                        z3="1.97492"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-1.98344"
                        y3="2.91616"
                        z3="-1.84958"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-3.22901"
                        y3="1.78361"
                        z3="2.11035"/>
                  <atom elementType="H"
                        id="a35"
                        x3="3.78679"
                        y3="2.02955"
                        z3="1.35481"/>
                  <atom elementType="H"
                        id="a36"
                        x3="4.11243"
                        y3="0.33453"
                        z3="1.8152"/>
                  <atom elementType="H"
                        id="a37"
                        x3="5.16203"
                        y3="1.14497"
                        z3="0.6427"/>
                  <atom elementType="H"
                        id="a38"
                        x3="2.80129"
                        y3="0.94698"
                        z3="-2.15625"/>
                  <atom elementType="H"
                        id="a39"
                        x3="3.02277"
                        y3="2.41533"
                        z3="-1.16853"/>
                  <atom elementType="H"
                        id="a40"
                        x3="4.43167"
                        y3="1.4383"
                        z3="-1.66571"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-3.30636"
                        y3="3.3859"
                        z3="0.2064"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a9 a30" order="S"/>
                  <bond atomRefs2="a9 a29" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a31" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a14 a36" order="S"/>
                  <bond atomRefs2="a14 a37" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a15 a38" order="S"/>
                  <bond atomRefs2="a15 a40" order="S"/>
                  <bond atomRefs2="a15 a39" order="S"/>
                  <bond atomRefs2="a16 a41" order="S"/>
               </bondArray>
               <formula concise="C15H25N"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">194.16719999999992</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/C15H25N/c1-5-15(6-2,12-13-16(3)4)14-10-8-7-9-11-14/h7-11H,5-6,12-13H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,14,15,4,5,16,12,13,10,11,3,7,6,2,1/E:(1,2)(3,4)(5,6)(8,9)(10,11)/CRV:7.3,8.3,9.3,10.3,11.3,14.3/rA:41NCCCCC3CCCC3C3C3C3CCC3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s1s3;s4;s5;s6;s6;s10;s11;s1;s1;s12s13;s3;s3;s4;s4;s5;s5;s7;s7;s8;s8;s8;s9;s9;s9;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;/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-13665.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=000266170.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000266170</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="41">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="41">14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="41">14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="41">2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="41">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="41">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="41">1 1 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 14 15 15 15 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="41">7 14 15 3 4 5 6 7 17 18 8 19 20 9 21 22 10 11 23 24 25 26 27 28 29 30 12 31 13 32 16 33 16 34 35 36 37 38 39 40 41</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="41">1.5019 1.4945 1.4938 1.5542 1.5567 1.5521 1.5318 1.5376 1.11 1.1063 1.5257 1.1078 1.1075 1.5265 1.1093 1.1088 1.4083 1.4021 1.1129 1.1109 1.096 1.0976 1.0954 1.0955 1.0962 1.0983 1.3951 1.0893 1.3995 1.0886 1.3992 1.0884 1.3959 1.0886 1.0994 1.1017 1.1016 1.1017 1.0997 1.1014 1.087</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="41">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="75">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="75">7 7 14 3 3 3 4 4 5 2 2 2 7 7 17 2 2 2 8 8 19 2 2 2 9 9 21 2 2 10 1 1 1 3 3 23 4 4 4 25 25 26 5 5 5 28 28 29 6 6 12 6 6 13 10 10 16 11 11 16 1 1 1 35 35 36 1 1 1 38 38 39 12 12 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="75">1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="75">14 15 15 4 5 6 5 6 6 7 17 18 17 18 18 8 19 20 19 20 20 9 21 22 21 22 22 10 11 11 3 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 12 31 31 13 32 32 16 33 33 16 34 34 35 36 37 36 37 37 38 39 40 39 40 40 13 41 41</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="75">110.3332 111.1007 109.9687 107.9207 109.5891 109.3336 110.3348 108.0089 111.5677 113.0632 109.5259 110.1142 108.9315 109.7445 105.1523 113.7739 108.9859 109.3694 109.5408 109.1661 105.69 114.4096 108.859 109.1621 108.9261 108.8989 106.2732 119.0216 122.7104 118.2585 108.9179 108.6224 113.2117 109.1964 110.3522 106.4439 111.742 111.5195 111.0399 107.3437 107.5155 107.4584 110.923 111.7609 111.5954 107.4873 107.3952 107.4573 120.9719 119.7514 119.2767 120.782 120.7573 118.4595 120.2141 119.8853 119.9005 120.4268 119.6048 119.9683 115.0038 108.8853 109.0008 108.4996 108.2487 106.9053 109.007 114.9059 108.9327 108.2244 107.0972 108.398 119.344 120.2599 120.3959</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="75">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="102">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="102">14 14 14 15 15 15 7 7 7 15 15 15 7 7 7 14 14 14 4 4 4 5 5 5 6 6 6 3 3 3 5 5 5 6 6 6 3 3 3 4 4 4 6 6 6 3 3 4 4 5 5 2 2 2 17 17 17 18 18 18 2 2 2 19 19 19 20 20 20 2 2 2 21 21 21 22 22 22 2 2 11 11 2 2 10 10 6 6 31 31 6 6 32 32 10 10 33 33 11 11 34 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="102">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="102">7 7 7 7 7 7 14 14 14 14 14 14 15 15 15 15 15 15 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="102">3 23 24 3 23 24 35 36 37 35 36 37 38 39 40 38 39 40 7 17 18 7 17 18 7 17 18 8 19 20 8 19 20 8 19 20 9 21 22 9 21 22 9 21 22 10 11 10 11 10 11 1 23 24 1 23 24 1 23 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 12 31 12 31 13 32 13 32 16 33 16 33 16 34 16 34 13 41 13 41 12 41 12 41</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="102">-159.9133 -41.0792 76.9249 77.8532 -163.3127 -45.3086 -59.892 62.0848 178.3702 63.0055 -175.0177 -58.7324 -59.501 62.1422 -176.0451 178.0543 -60.3026 61.5101 174.5624 -63.7606 51.4041 -65.2556 56.4213 171.5861 57.3165 178.9934 -65.8418 -177.5883 59.8588 -55.2351 62.6999 -59.853 -174.9469 -59.4887 177.9584 62.8645 -58.7761 63.3244 178.9303 59.9222 -177.9773 -62.3713 179.9902 -57.9093 57.6966 50.4645 -130.6759 -66.7259 112.1338 171.8467 -9.2937 172.1036 53.6293 -63.0408 50.0928 -68.3815 174.9484 -64.5338 176.9919 60.3218 -62.3702 57.7775 177.5927 59.8771 -179.9752 -60.16 175.1647 -64.6876 55.1275 178.3153 -61.7503 58.6082 56.2514 176.1858 -63.4557 -59.2479 60.6865 -178.955 179.4319 -0.5952 0.5212 -179.5059 -179.4484 0.1467 -0.5805 179.0146 -0.1284 179.9593 179.8986 -0.0137 0.25 -179.8599 -179.3543 0.5358 -0.2149 179.9294 179.6974 -0.1583 0.1553 -179.9893 -179.7344 0.1211</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="102">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">228</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">246</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">41</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 10731 NPrTT= 53061 LenC2= 10050 LenP2D= 32860.</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= 210 RedAO= T EigKep= 8.04D-04 NBF= 210</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210</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 8 out of a maximum of 228</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="117">0.00232 0.00246 0.00304 0.00338 0.00355 0.00400 0.00420 0.00444 0.00540 0.00892 0.01384 0.01915 0.02050 0.02081 0.02101 0.02113 0.02121 0.02125 0.02133 0.02135 0.03188 0.03210 0.03451 0.04157 0.04629 0.04732 0.04767 0.04833 0.05296 0.05342 0.05374 0.05447 0.05602 0.05608 0.06632 0.06823 0.06840 0.07117 0.07270 0.08693 0.08871 0.08890 0.09259 0.12398 0.12528 0.12640 0.12788 0.14890 0.15127 0.15624 0.15809 0.15957 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16016 0.16047 0.16056 0.16099 0.16142 0.17683 0.17999 0.20709 0.21917 0.22000 0.22116 0.22446 0.23717 0.23938 0.25809 0.26984 0.28104 0.28418 0.28719 0.29456 0.29806 0.30377 0.32020 0.32364 0.32508 0.32623 0.32679 0.32711 0.32841 0.32877 0.32981 0.33094 0.33379 0.33485 0.33518 0.33572 0.33721 0.33799 0.33944 0.34050 0.34066 0.34130 0.34187 0.34205 0.34682 0.34973 0.34984 0.35012 0.35175 0.35342 0.41491 0.41985 0.45023 0.45748 0.46016 0.46812</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-7.22101552D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00127622 0.00000074</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000056 0.00000003</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="218">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="218">2.81002 2.79312 2.79284 2.96766 2.97200 2.95321 2.93648 2.91418 2.09078 2.09092 2.91676 2.09342 2.09356 2.91761 2.09345 2.09244 2.69045 2.68305 2.09066 2.11741 2.08893 2.08838 2.08946 2.08959 2.08813 2.08782 2.66547 2.07211 2.67426 2.06686 2.67333 2.07168 2.66701 2.07190 2.11778 2.08782 2.08854 2.08431 2.11779 2.08794 2.07074 1.94908 1.97694 1.93963 1.86334 1.93071 1.90834 1.92231 1.89780 1.93949 2.01124 1.91187 1.88607 1.88828 1.91085 1.84883 2.01949 1.89227 1.88874 1.91114 1.89866 1.84567 2.02053 1.90529 1.89888 1.89364 1.89196 1.84564 2.08705 2.15254 2.04356 1.96444 1.86397 1.94661 1.90394 1.91465 1.86656 1.95446 1.94131 1.92689 1.88354 1.87294 1.88170 1.92099 1.95460 1.95660 1.87309 1.87425 1.88051 2.12523 2.08959 2.06837 2.12033 2.09802 2.06483 2.09872 2.08924 2.09522 2.10286 2.08600 2.09433 1.98043 1.91513 1.91395 1.88454 1.88227 1.88487 1.92976 1.97209 1.90892 1.88541 1.87829 1.88656 2.07566 2.10339 2.10413 -2.84596 -0.75704 1.27651 1.23137 -2.96290 -0.92935 -1.11159 0.99807 3.06570 1.11450 -3.05903 -0.99139 -1.04790 1.06770 -3.11322 3.02442 -1.14316 0.95910 -3.10779 -0.97426 1.03230 -1.01622 1.11731 3.12387 1.12521 -3.02444 -1.01788 3.11890 0.96476 -1.02934 1.02192 -1.13222 -3.12632 -1.10717 3.02188 1.02777 -1.00256 1.13955 -3.13739 1.05323 -3.08784 -1.08160 -3.12575 -0.98363 1.02261 0.99092 -2.16025 -1.03746 2.09456 3.12711 -0.02406 3.13517 1.06958 -0.96967 0.98904 -1.07655 -3.11581 -1.01818 -3.08378 1.16015 -1.14646 0.96273 3.05094 0.99775 3.10693 -1.08803 3.00706 -1.16694 0.92128 -3.12718 -1.04509 1.07116 1.00775 3.08984 -1.07710 -0.98869 1.09340 -3.07354 3.13666 -0.00470 0.00405 -3.13731 -3.13597 0.00658 -0.00373 3.13882 -0.00188 3.14094 3.13948 -0.00088 0.00126 -3.14089 -3.14127 -0.00024 -0.00075 -3.14099 3.13960 -0.00063 0.00106 3.14129 -3.13997 0.00026</array>
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                        <array dataType="xsd:double" dictRef="cc:delta.total" size="218">0.00004 -0.00001 -0.00003 -0.00011 -0.00007 -0.00013 0.00000 -0.00003 0.00002 0.00005 -0.00003 0.00003 -0.00002 -0.00013 -0.00001 0.00006 0.00000 -0.00003 -0.00005 -0.00001 0.00002 0.00002 0.00002 0.00005 0.00003 0.00002 -0.00002 0.00000 -0.00003 0.00000 -0.00004 0.00001 -0.00002 0.00000 0.00000 -0.00003 0.00000 -0.00001 0.00004 0.00000 0.00001 0.00024 -0.00015 -0.00005 0.00000 -0.00016 0.00012 -0.00012 0.00023 -0.00006 0.00007 0.00008 0.00002 -0.00020 -0.00001 0.00004 -0.00004 -0.00001 0.00003 -0.00009 0.00005 0.00007 -0.00014 0.00001 -0.00002 0.00001 0.00008 0.00008 -0.00001 0.00001 0.00000 -0.00015 0.00009 0.00003 -0.00003 0.00008 -0.00001 -0.00008 0.00003 0.00000 0.00003 0.00002 0.00000 -0.00009 -0.00012 0.00013 0.00005 0.00003 0.00001 0.00001 -0.00002 0.00001 -0.00001 -0.00002 0.00003 -0.00001 0.00002 -0.00001 0.00001 0.00001 -0.00002 -0.00002 -0.00001 -0.00005 0.00009 -0.00001 0.00000 -0.00012 -0.00002 0.00014 -0.00004 0.00001 0.00004 0.00001 -0.00001 0.00000 0.00003 -0.00004 0.00002 0.00002 -0.00005 0.00001 -0.00009 0.00000 -0.00003 -0.00014 -0.00005 -0.00008 0.00143 0.00127 0.00140 0.00126 0.00111 0.00124 0.00127 0.00112 0.00122 0.00104 0.00089 0.00098 0.00094 0.00079 0.00089 -0.00098 -0.00082 -0.00091 -0.00072 -0.00056 -0.00065 -0.00072 -0.00056 -0.00064 0.00098 0.00090 0.00099 0.00081 0.00073 0.00082 0.00098 0.00090 0.00099 -0.00041 -0.00027 -0.00060 -0.00046 -0.00056 -0.00042 0.00001 0.00002 0.00000 0.00001 0.00001 0.00000 0.00008 0.00009 0.00007 -0.00061 -0.00059 -0.00057 -0.00073 -0.00071 -0.00069 -0.00067 -0.00065 -0.00063 -0.00011 -0.00018 -0.00017 -0.00003 -0.00010 -0.00009 -0.00017 -0.00024 -0.00023 0.00005 -0.00008 -0.00008 -0.00021 -0.00001 0.00001 0.00012 0.00015 -0.00006 0.00002 0.00007 0.00015 -0.00004 -0.00013 -0.00006 -0.00015 0.00015 0.00011 0.00007 0.00003 -0.00010 -0.00006 -0.00001 0.00003</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="218">2.81007 2.79311 2.79281 2.96755 2.97193 2.95309 2.93648 2.91415 2.09080 2.09097 2.91673 2.09345 2.09354 2.91748 2.09344 2.09250 2.69045 2.68303 2.09061 2.11740 2.08895 2.08840 2.08948 2.08964 2.08816 2.08784 2.66545 2.07211 2.67423 2.06687 2.67329 2.07169 2.66699 2.07190 2.11778 2.08779 2.08854 2.08429 2.11784 2.08794 2.07074 1.94933 1.97679 1.93958 1.86334 1.93055 1.90846 1.92219 1.89803 1.93943 2.01131 1.91195 1.88609 1.88808 1.91084 1.84886 2.01945 1.89226 1.88877 1.91104 1.89871 1.84574 2.02039 1.90530 1.89886 1.89365 1.89205 1.84572 2.08704 2.15255 2.04356 1.96429 1.86406 1.94663 1.90390 1.91473 1.86655 1.95439 1.94134 1.92689 1.88357 1.87296 1.88170 1.92090 1.95448 1.95672 1.87314 1.87428 1.88052 2.12524 2.08956 2.06838 2.12032 2.09800 2.06486 2.09871 2.08926 2.09521 2.10287 2.08601 2.09431 1.98042 1.91512 1.91390 1.88463 1.88226 1.88487 1.92964 1.97207 1.90905 1.88538 1.87829 1.88660 2.07567 2.10338 2.10414 -2.84593 -0.75708 1.27652 1.23139 -2.96295 -0.92934 -1.11169 0.99807 3.06567 1.11436 -3.05907 -0.99147 -1.04648 1.06898 -3.11182 3.02568 -1.14205 0.96034 -3.10652 -0.97314 1.03352 -1.01519 1.11820 3.12485 1.12615 -3.02365 -1.01699 3.11792 0.96394 -1.03025 1.02120 -1.13278 -3.12697 -1.10789 3.02132 1.02712 -1.00158 1.14046 -3.13640 1.05404 -3.08711 -1.08078 -3.12477 -0.98273 1.02359 0.99051 -2.16052 -1.03806 2.09409 3.12655 -0.02448 3.13518 1.06960 -0.96968 0.98905 -1.07654 -3.11581 -1.01810 -3.08369 1.16022 -1.14707 0.96213 3.05037 0.99702 3.10622 -1.08873 3.00639 -1.16760 0.92064 -3.12729 -1.04526 1.07099 1.00772 3.08974 -1.07719 -0.98886 1.09316 -3.07377 3.13671 -0.00478 0.00398 -3.13752 -3.13598 0.00658 -0.00361 3.13896 -0.00194 3.14097 3.13955 -0.00073 0.00122 -3.14102 -3.14133 -0.00039 -0.00061 -3.14088 3.13967 -0.00060 0.00096 3.14123 -3.13998 0.00029</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">0.000057 0.000012 0.004839 0.001276</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.551538e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="41">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="41">1 1 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 14 15 15 15 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="41">7 14 15 3 4 5 6 7 17 18 8 19 20 9 21 22 10 11 23 24 25 26 27 28 29 30 12 31 13 32 16 33 16 34 35 36 37 38 39 40 41</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="41">1.487 1.4781 1.4779 1.5704 1.5727 1.5628 1.5539 1.5421 1.1064 1.1065 1.5435 1.1078 1.1079 1.5439 1.1078 1.1073 1.4237 1.4198 1.1063 1.1205 1.1054 1.1051 1.1057 1.1058 1.105 1.1048 1.4105 1.0965 1.4152 1.0937 1.4147 1.0963 1.4113 1.0964 1.1207 1.1048 1.1052 1.103 1.1207 1.1049 1.0958</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="41">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="75">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="75">7 7 14 3 3 3 4 4 5 2 2 2 7 7 17 2 2 2 8 8 19 2 2 2 9 9 21 2 2 10 1 1 1 3 3 23 4 4 4 25 25 26 5 5 5 28 28 29 6 6 12 6 6 13 10 10 16 11 11 16 1 1 1 35 35 36 1 1 1 38 38 39 12 12 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="75">1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="75">14 15 15 4 5 6 5 6 6 7 17 18 17 18 18 8 19 20 19 20 20 9 21 22 21 22 22 10 11 11 3 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 12 31 31 13 32 32 16 33 33 16 34 34 35 36 37 36 37 37 38 39 40 39 40 40 13 41 41</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="75">111.6743 113.2704 111.1325 106.7613 110.6217 109.3398 110.1402 108.7361 111.1245 115.2354 109.5421 108.0638 108.1903 109.4837 105.9299 115.708 108.419 108.2166 109.5 108.7851 105.7494 115.768 109.1652 108.7978 108.4977 108.4016 105.7474 119.5792 123.3314 117.0873 112.5543 106.7978 111.5323 109.0876 109.7014 106.9459 111.9824 111.2286 110.4027 107.919 107.3116 107.8136 110.0646 111.9903 112.1048 107.32 107.3866 107.7456 121.7668 119.7246 118.5086 121.4861 120.2079 118.306 120.2479 119.7048 120.0472 120.4851 119.5188 119.9961 113.4704 109.729 109.6611 107.9765 107.8463 107.995 110.5669 112.9927 109.3729 108.0262 107.6179 108.0921 118.9265 120.5155 120.558</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="75">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="101">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="101">14 14 14 15 15 15 7 7 7 15 15 15 7 7 7 14 14 14 4 4 4 5 5 5 6 6 6 3 3 3 5 5 5 6 6 6 3 3 3 4 4 4 6 6 6 3 3 4 4 5 5 2 2 2 17 17 17 18 18 18 2 2 2 19 19 19 20 20 20 2 2 2 21 21 21 22 22 22 2 2 11 11 2 2 10 10 6 6 31 31 6 6 32 32 10 10 33 33 11 11 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="101">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="101">7 7 7 7 7 7 14 14 14 14 14 14 15 15 15 15 15 15 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="101">3 23 24 3 23 24 35 36 37 35 36 37 38 39 40 38 39 40 7 17 18 7 17 18 7 17 18 8 19 20 8 19 20 8 19 20 9 21 22 9 21 22 9 21 22 10 11 10 11 10 11 1 23 24 1 23 24 1 23 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 12 31 12 31 13 32 13 32 16 33 16 33 16 34 16 34 13 41 13 41 12 41 12</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="101">-163.0617 -43.3752 73.1384 70.552 -169.7615 -53.2479 -63.6895 57.185 175.6518 63.8562 -175.2693 -56.8025 -60.0405 61.1749 -178.3745 173.2865 -65.4982 54.9524 -178.0634 -55.8212 59.1463 -58.2253 64.0169 178.9844 64.47 -173.2878 -58.3203 178.6996 55.2768 -58.9771 58.5516 -64.8713 -179.1251 -63.4364 173.1407 58.8869 -57.4427 65.2917 -179.7592 60.3455 -176.9201 -61.971 -179.0923 -56.3579 58.5912 56.7754 -123.7733 -59.4421 120.0092 179.1703 -1.3784 179.6322 61.2825 -55.5583 56.6678 -61.6819 -178.5227 -58.3377 -176.6874 66.4719 -65.6873 55.1601 174.8062 57.1667 178.0141 -62.3397 172.2918 -66.8608 52.7853 -179.1742 -59.879 61.3727 57.7396 177.0349 -61.7134 -56.6478 62.6475 -176.1008 179.7173 -0.2694 0.2323 -179.7544 -179.6779 0.3769 -0.2138 179.8409 -0.1079 179.9627 179.879 -0.0504 0.072 -179.9598 -179.9817 -0.0135 -0.0432 -179.9652 179.8859 -0.0361 0.0608 179.9828 -179.9071</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="101">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="N"
                                 id="a1"
                                 x3="3.295448"
                                 y3="0.494185"
                                 z3="-0.139316">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-0.239734"
                                 y3="-1.095023"
                                 z3="-0.158949">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="1.18179"
                                 y3="-0.689326"
                                 z3="-0.638752">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.876052"
                                 y3="-1.997744"
                                 z3="-1.255932">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.135091"
                                 y3="-1.868779"
                                 z3="1.182463">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.105268"
                                 y3="0.161032"
                                 z3="-0.018464">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.870079"
                                 y3="0.316002"
                                 z3="0.299299">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.306442"
                                 y3="-2.427919"
                                 z3="-0.944999">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.714735"
                                 y3="-3.135054"
                                 z3="1.115661">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.165752"
                                 y3="1.072496"
                                 z3="-1.090365">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.863525"
                                 y3="0.434233"
                                 z3="1.128779">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.950227"
                                 y3="2.223355"
                                 z3="-1.010752">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.649605"
                                 y3="1.58927"
                                 z3="1.209466">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.116933"
                                 y3="1.050846"
                                 z3="0.978174">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.38321"
                                 y3="1.389359"
                                 z3="-1.332012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.695788"
                                 y3="2.488868"
                                 z3="0.143121">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.817215"
                                 y3="-1.595493"
                                 z3="-0.724174">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.133299"
                                 y3="-0.272589"
                                 z3="-1.662441">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.241681"
                                 y3="-2.89492"
                                 z3="-1.397048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.859697"
                                 y3="-1.463752"
                                 z3="-2.226087">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.286534"
                                 y3="-1.192803"
                                 z3="1.954386">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.15379"
                                 y3="-2.137742"
                                 z3="1.527905">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.865209"
                                 y3="-0.088401"
                                 z3="1.336107">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.299261"
                                 y3="1.268557"
                                 z3="0.3306">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.358863"
                                 y3="-3.03512"
                                 z3="-0.034055">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.964696"
                                 y3="-1.561761"
                                 z3="-0.799215">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.724424"
                                 y3="-3.024313"
                                 z3="-1.763244">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.774247"
                                 y3="-3.618471"
                                 z3="2.096892">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.299485"
                                 y3="-3.866574"
                                 z3="0.412691">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.741986"
                                 y3="-2.915998"
                                 z3="0.794706">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-0.592784"
                                 y3="0.880023"
                                 z3="-1.996556">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-1.859481"
                                 y3="-0.25067"
                                 z3="1.974919">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-1.983441"
                                 y3="2.916158"
                                 z3="-1.849578">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.229015"
                                 y3="1.783614"
                                 z3="2.110349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="3.786787"
                                 y3="2.029551"
                                 z3="1.354814">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="4.11243"
                                 y3="0.334531"
                                 z3="1.815197">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="5.162031"
                                 y3="1.144969"
                                 z3="0.6427">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="2.801294"
                                 y3="0.946978"
                                 z3="-2.15625">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="3.02277"
                                 y3="2.415331"
                                 z3="-1.168525">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="4.431671"
                                 y3="1.438296"
                                 z3="-1.665709">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-3.306357"
                                 y3="3.385898"
                                 z3="0.206397">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a9 a30" order="S"/>
                           <bond atomRefs2="a9 a29" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a31" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a14 a37" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a15 a38" order="S"/>
                           <bond atomRefs2="a15 a40" order="S"/>
                           <bond atomRefs2="a15 a39" order="S"/>
                           <bond atomRefs2="a16 a41" order="S"/>
                        </bondArray>
                        <formula concise="C15H25N"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">194.16719999999992</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H25N/c1-5-15(6-2,12-13-16(3)4)14-10-8-7-9-11-14/h7-11H,5-6,12-13H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,14,15,4,5,16,12,13,10,11,3,7,6,2,1/E:(1,2)(3,4)(5,6)(8,9)(10,11)/CRV:7.3,8.3,9.3,10.3,11.3,14.3/rA:41NCCCCC3CCCC3C3C3C3CCC3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s1s3;s4;s5;s6;s6;s10;s11;s1;s1;s12s13;s3;s3;s4;s4;s5;s5;s7;s7;s8;s8;s8;s9;s9;s9;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="861">0.000000 3.876013 0.000000 2.473395 1.554198 0.000000 4.985775 1.556656 2.515469 0.000000 4.370274 1.552107 2.538131 2.551749 0.000000 4.414963 1.531848 2.517638 2.498836 2.550216 0.000000 1.501935 2.579204 1.537649 3.913234 3.094181 2.996277 0.000000 6.369379 2.581815 3.909508 1.525695 3.090873 3.000659 5.149826 0.000000 4.626708 2.587927 3.045930 3.073846 1.526473 3.932281 3.729753 3.724764 0.000000 4.597961 2.534400 2.969667 3.088319 3.857345 1.408331 3.423408 3.684455 5.109428 0.000000 5.312877 2.575571 3.696011 3.546331 2.879971 1.402055 3.826462 3.562112 4.403113 2.412233 0.000000 5.591649 3.829228 4.293207 4.362527 4.985025 2.439624 4.466427 4.665358 6.351079 1.395068 2.790353 0.000000 6.193713 3.858169 4.825712 4.700037 4.275700 2.435704 4.783007 4.571355 5.800588 2.785336 1.399479 2.412584 0.000000 1.494488 4.987820 3.775939 6.262190 5.161943 5.390403 2.459516 7.553817 5.395889 5.673278 6.014048 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0.000000 6.622068 2.837817 4.240311 2.181996 3.468137 2.652369 5.301677 1.097625 4.436239 3.203167 2.985587 3.924411 3.750077 7.754631 7.020605 4.167482 4.782619 4.381859 3.090231 2.544915 4.276558 3.004434 5.482552 5.241041 1.767283 0.000000 7.159318 3.531233 4.687766 2.174325 4.088654 3.976474 6.043281 1.095408 4.486443 4.434644 4.589824 5.357578 5.488875 8.421785 7.547824 5.833542 4.873159 4.739638 2.512937 2.475234 5.122604 3.752940 6.268196 6.245235 1.767441 1.768090 0.000000 5.317050 3.533379 4.028614 4.073288 2.173591 4.721435 4.462316 4.490118 1.095467 5.993945 4.931480 7.155916 6.295304 5.850436 6.606242 7.290950 3.624726 5.045436 3.709886 5.099092 2.478313 2.496724 3.772318 5.222879 3.833746 5.157246 5.243508 0.000000 5.319467 2.880803 3.461055 2.767438 2.184626 4.287288 4.469179 3.271682 1.096230 5.366611 4.867066 6.646400 6.252857 6.250896 6.338626 7.031072 2.958678 4.232983 2.124177 3.752387 3.086429 2.518843 4.192706 5.232195 2.820942 4.175615 3.819440 1.767339 0.000000 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7.219804 7.027009 5.823895 4.014354 6.389458 5.077087 7.087658 2.664543 3.797326 3.077465 1.783455 0.000000 2.124200 5.523591 4.017853 6.336104 6.316973 5.916292 3.417975 7.801872 6.516683 5.638792 6.960373 6.463274 7.644207 2.690594 1.101371 7.428071 4.114091 3.715696 6.378805 6.060898 6.099994 7.361018 4.234198 3.718340 8.293678 8.028537 8.434103 7.287305 7.038207 5.678726 5.066190 7.462263 6.585708 8.547746 3.144681 3.665640 2.438897 1.772048 1.785159 0.000000 7.215632 5.442087 6.120882 6.085096 6.214601 3.910897 6.019002 6.010492 7.714840 3.408168 3.412459 2.161492 2.159940 7.820060 7.148649 1.086950 7.206331 6.048771 7.170213 5.951658 6.076910 6.073757 6.331832 5.070530 6.495001 5.060367 6.731191 8.323850 8.102037 8.096034 4.300685 4.294851 2.489537 2.489644 7.312403 8.181533 8.770731 6.988121 6.549066 8.196036 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5914010 0.3890734 0.2934869</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="56">-9.89929 -9.89720 -9.89666 -9.89553 -9.89275 -9.89215 -9.88531 -9.88402 -9.87926 -9.87424 -9.86942 -0.82060 -0.78400 -0.74583 -0.67726 -0.67252 -0.67104 -0.66086 -0.62708 -0.60756 -0.57118 -0.55014 -0.53898 -0.53006 -0.50835 -0.47866 -0.45667 -0.42538 -0.41872 -0.40789 -0.40141 -0.39319 -0.39083 -0.38472 -0.37674 -0.37109 -0.35484 -0.35375 -0.34642 -0.33789 -0.32864 -0.32004 -0.31598 -0.31440 -0.31168 -0.30780 -0.30190 -0.29557 -0.29263 -0.27827 -0.26673 -0.26149 -0.25564 -0.22250 -0.21314 -0.15574</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="149">-0.03143 -0.02676 0.06995 0.07939 0.08823 0.09234 0.10195 0.10782 0.11165 0.11832 0.12446 0.12690 0.12780 0.13636 0.14202 0.14429 0.14890 0.15349 0.15625 0.16238 0.16706 0.17004 0.17430 0.17883 0.17996 0.18650 0.19075 0.19835 0.19938 0.20980 0.21261 0.21988 0.22539 0.22896 0.23362 0.24015 0.24312 0.25457 0.25905 0.26480 0.26811 0.27358 0.28259 0.28755 0.29592 0.30427 0.31200 0.32006 0.32230 0.33192 0.34011 0.34609 0.35608 0.36676 0.36856 0.37456 0.37932 0.38342 0.38786 0.39705 0.40526 0.41701 0.42101 0.42712 0.43163 0.43641 0.44969 0.46559 0.47429 0.47632 0.48802 0.50550 0.51257 0.51717 0.54085 0.55413 0.56503 0.59078 0.59693 0.60705 0.62511 0.62769 0.64632 0.65767 0.65977 0.67793 0.68097 0.69735 0.73381 0.76462 0.81121 0.83956 0.86145 0.90885 0.91506 0.92046 0.93846 0.94652 0.95524 0.97485 0.99493 1.00097 1.03007 1.04285 1.05031 1.05063 1.06928 1.07439 1.09228 1.10178 1.10355 1.12178 1.12884 1.14314 1.14988 1.15674 1.17077 1.17723 1.19055 1.19789 1.21102 1.25045 1.28209 1.28806 1.30601 1.32698 1.36253 1.37282 1.40169 1.47149 1.51744 1.54142 1.57393 22.34854 22.52371 22.56169 22.57120 22.60277 22.60621 22.61105 22.63466 22.66885 22.67931 22.68923 22.70557 22.72607 22.76408 22.81327 31.54482</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="210">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="210">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
                     <array dataType="xsd:double" dictRef="cc:eigenvalues" size="210">-13.98276 -9.90556 -9.90423 -9.90193 -9.89979 -9.89929 -9.89720 -9.89666 -9.89553 -9.89275 -9.89215 -9.88531 -9.88402 -9.87926 -9.87424 -9.86942 -0.82060 -0.78400 -0.74583 -0.67726 -0.67252 -0.67104 -0.66086 -0.62708 -0.60756 -0.57118 -0.55014 -0.53898 -0.53006 -0.50835 -0.47866 -0.45667 -0.42538 -0.41872 -0.40789 -0.40141 -0.39319 -0.39083 -0.38472 -0.37674 -0.37109 -0.35484 -0.35375 -0.34642 -0.33789 -0.32864 -0.32004 -0.31598 -0.31440 -0.31168 -0.30780 -0.30190 -0.29557 -0.29263 -0.27827 -0.26673 -0.26149 -0.25564 -0.22250 -0.21314 -0.15574 -0.03143 -0.02676 0.06995 0.07939 0.08823 0.09234 0.10195 0.10782 0.11165 0.11832 0.12446 0.12690 0.12780 0.13636 0.14202 0.14429 0.14890 0.15349 0.15625 0.16238 0.16706 0.17004 0.17430 0.17883 0.17996 0.18650 0.19075 0.19835 0.19938 0.20980 0.21261 0.21988 0.22539 0.22896 0.23362 0.24015 0.24312 0.25457 0.25905 0.26480 0.26811 0.27358 0.28259 0.28755 0.29592 0.30427 0.31200 0.32006 0.32230 0.33192 0.34011 0.34609 0.35608 0.36676 0.36856 0.37456 0.37932 0.38342 0.38786 0.39705 0.40526 0.41701 0.42101 0.42712 0.43163 0.43641 0.44969 0.46559 0.47429 0.47632 0.48802 0.50550 0.51257 0.51717 0.54085 0.55413 0.56503 0.59078 0.59693 0.60705 0.62511 0.62769 0.64632 0.65767 0.65977 0.67793 0.68097 0.69735 0.73381 0.76462 0.81121 0.83956 0.86145 0.90885 0.91506 0.92046 0.93846 0.94652 0.95524 0.97485 0.99493 1.00097 1.03007 1.04285 1.05031 1.05063 1.06928 1.07439 1.09228 1.10178 1.10355 1.12178 1.12884 1.14314 1.14988 1.15674 1.17077 1.17723 1.19055 1.19789 1.21102 1.25045 1.28209 1.28806 1.30601 1.32698 1.36253 1.37282 1.40169 1.47149 1.51744 1.54142 1.57393 22.34854 22.52371 22.56169 22.57120 22.60277 22.60621 22.61105 22.63466 22.66885 22.67931 22.68923 22.70557 22.72607 22.76408 22.81327 31.54482</array>
                     <matrix cols="210"
                             dataType="xsd:double"
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
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                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-103.0524 -98.0428 -95.7846</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">1.4842 -1.0113 -2.2573</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-4.0925 0.9171 3.1753 1.4842 -1.0113 -2.2573</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-10.1687 26.7968 9.8094 -16.6700 33.1115 16.7658 -8.1369 8.8269 -1.5093 -3.1511</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3126.1007 -1930.4782 -742.2359 6.4173 -37.5090 -72.1334 31.6903 -26.9803 30.5820 -804.0342 -620.3091 -439.7279 17.0091 -2.6412 -16.0057</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="N"
                                 id="a1"
                                 x3="3.344121"
                                 y3="0.523507"
                                 z3="-0.146917">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-0.254829"
                                 y3="-1.08651"
                                 z3="-0.16194">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="1.188024"
                                 y3="-0.685481"
                                 z3="-0.634761">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.861767"
                                 y3="-2.004036"
                                 z3="-1.285867">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.194036"
                                 y3="-1.863601"
                                 z3="1.192569">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.128814"
                                 y3="0.192074"
                                 z3="-0.035314">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.985829"
                                 y3="0.186577"
                                 z3="0.355769">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="-2.280837"
                                 y3="-2.54662"
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.66723"
                                 y3="-3.14499"
                                 z3="1.193165">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="-1.292201"
                                 y3="1.046162"
                                 z3="-1.162626">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.798912"
                                 y3="0.563811"
                                 z3="1.159945">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.07962"
                                 y3="2.214792"
                                 z3="-1.100942">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.590998"
                                 y3="1.734447"
                                 z3="1.22978">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.226245"
                                 y3="0.998104"
                                 z3="0.939942">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.32897"
                                 y3="1.477324"
                                 z3="-1.275728">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.736786"
                                 y3="2.568687"
                                 z3="0.100795">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.776694"
                                 y3="-1.598974"
                                 z3="-0.842382">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.097318"
                                 y3="-0.15624"
                                 z3="-1.602202">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.168856"
                                 y3="-2.850965"
                                 z3="-1.45844">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.87536"
                                 y3="-1.428908"
                                 z3="-2.232658">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.18315"
                                 y3="-1.18623"
                                 z3="1.983856">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.224151"
                                 y3="-2.134681"
                                 z3="1.494936">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.124087"
                                 y3="-0.372846"
                                 z3="1.300173">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.399237"
                                 y3="1.108151"
                                 z3="0.604961">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.300119"
                                 y3="-3.242035"
                                 z3="-0.154446">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.989504"
                                 y3="-1.725392"
                                 z3="-0.802133">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.657326"
                                 y3="-3.100214"
                                 z3="-1.893469">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.632096"
                                 y3="-3.625235"
                                 z3="2.188579">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.30657"
                                 y3="-3.886283"
                                 z3="0.457359">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.727525"
                                 y3="-2.933365"
                                 z3="0.965949">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-0.797188"
                                 y3="0.797976"
                                 z3="-2.109046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-1.71074"
                                 y3="-0.056951"
                                 z3="2.056126">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.181755"
                                 y3="2.848564"
                                 z3="-1.989618">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.093794"
                                 y3="1.991217"
                                 z3="2.169656">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="3.879999"
                                 y3="1.954555"
                                 z3="1.410305">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="4.287328"
                                 y3="0.230885"
                                 z3="1.732584">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="5.245456"
                                 y3="1.163938"
                                 z3="0.546003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="2.766011"
                                 y3="1.060479"
                                 z3="-2.1277">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="2.872093"
                                 y3="2.465046"
                                 z3="-1.008131">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="4.36436"
                                 y3="1.659099"
                                 z3="-1.615885">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-3.350051"
                                 y3="3.475264"
                                 z3="0.153453">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a9 a29" order="S"/>
                           <bond atomRefs2="a9 a30" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a31" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a14 a35" 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"/>
                           <bond atomRefs2="a16 a41" order="S"/>
                        </bondArray>
                        <formula concise="C15H25N"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">194.16719999999992</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H25N/c1-5-15(6-2,12-13-16(3)4)14-10-8-7-9-11-14/h7-11H,5-6,12-13H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,14,15,4,5,16,12,13,10,11,3,7,6,2,1/E:(1,2)(3,4)(5,6)(8,9)(10,11)/CRV:7.3,8.3,9.3,10.3,11.3,14.3/rA:41NCCCCC3CCCC3C3C3C3CCC3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s1s3;s4;s5;s6;s6;s10;s11;s1;s1;s12s13;s3;s3;s4;s4;s5;s5;s7;s7;s8;s8;s8;s9;s9;s9;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="861">0.000000 3.942692 0.000000 2.519603 1.570416 0.000000 5.037377 1.572717 2.522730 0.000000 4.473372 1.562773 2.576274 2.570648 0.000000 4.486586 1.553918 2.548956 2.541278 2.570468 0.000000 1.487001 2.628559 1.542118 3.950007 3.107294 3.139105 0.000000 6.466590 2.638518 3.954778 1.543484 3.112551 3.128009 5.248780 0.000000 4.734916 2.631319 3.108331 3.128132 1.543935 3.983834 3.679575 3.730750 0.000000 4.774967 2.574064 3.070626 3.082883 3.901234 1.423725 3.713474 3.729306 5.191808 0.000000 5.306627 2.618231 3.701822 3.667980 2.910158 1.419811 3.887578 3.825033 4.454005 2.425645 0.000000 5.760866 3.887182 4.393905 4.394982 5.044691 2.476082 4.771115 4.766464 6.444794 1.410507 2.813564 0.000000 6.211868 3.918210 4.859380 4.826487 4.323512 2.473330 4.909902 4.843141 5.867392 2.807885 1.415156 2.434031 0.000000 1.478056 5.063575 3.813783 6.313077 5.271818 5.502497 2.453426 7.663100 5.467718 5.905620 6.044794 6.738655 6.863018 0.000000 1.477907 4.545040 3.110018 5.448141 5.446636 4.802326 2.476255 6.908750 5.877591 4.642620 5.749972 5.461434 6.433483 2.438021 0.000000 6.420401 4.426015 5.151192 5.133062 5.225201 2.872697 5.295522 5.255083 6.739933 2.449722 2.453759 1.414666 1.411319 7.187121 6.315005 0.000000 2.728631 2.202886 1.106395 2.705962 2.845141 3.507305 2.160439 4.170236 2.786490 4.064163 4.633779 5.429809 5.872162 3.990213 3.472890 6.215343 0.000000 2.761890 2.183588 1.106465 2.711536 3.520429 2.744472 2.177298 4.180003 4.114812 2.710867 4.066458 3.995747 5.019811 4.193470 2.784850 5.002577 1.766454 0.000000 5.044617 2.191257 2.684938 1.107789 2.829023 3.493837 4.142546 2.179694 2.795801 4.066572 4.601491 5.425930 5.841173 6.315417 5.567967 6.196621 2.394196 2.980840 0.000000 5.095710 2.188645 2.713579 1.107867 3.519281 2.742287 4.182839 2.170484 4.130470 2.728497 4.041489 4.000946 4.993867 6.479364 5.199836 4.989056 2.999197 2.430764 1.766581 0.000000 4.177933 2.192307 2.849153 3.528703 1.107807 2.774531 2.790146 4.111692 2.167087 4.130446 2.769484 5.118892 4.098156 4.712504 5.255053 5.115794 3.270682 3.841405 3.839877 4.354116 0.000000 5.534505 2.187118 3.529076 2.807358 1.107270 2.786494 4.121882 2.752909 2.165435 4.145483 2.779286 5.136957 4.112022 6.311037 6.438484 5.133553 3.841238 4.346920 3.217009 3.809820 1.766097 0.000000 2.094278 2.882071 2.172079 4.273606 2.758192 3.561465 1.106332 5.429707 3.133475 4.444096 4.035705 5.489297 5.165043 2.535417 3.392659 5.806825 2.492913 3.086253 4.359887 4.753193 2.212748 3.788495 0.000000 2.165572 2.853175 2.190579 4.286382 3.422735 2.764090 1.120484 5.433203 4.355574 3.220566 3.291272 4.029542 4.087129 2.848912 2.719770 4.415205 3.092863 2.561525 4.731928 4.434246 2.940136 4.264995 1.789436 0.000000 6.785043 2.971457 4.351300 2.209438 2.854841 3.630324 5.512264 1.105414 3.260465 4.518956 4.057499 5.542692 5.173593 7.859383 7.430765 5.832694 4.448967 4.812557 2.528956 3.104244 3.868501 2.259293 5.470079 5.760734 0.000000 6.752900 2.880358 4.308267 2.199752 3.436943 2.779722 5.454384 1.105124 4.400929 3.269909 3.241560 4.054901 4.032116 7.906914 7.099634 4.395254 4.768044 4.450221 3.107042 2.569808 4.256544 2.925836 5.691914 5.410169 1.787445 0.000000 7.224898 3.581226 4.711899 2.189707 4.137709 4.077774 6.117266 1.105695 4.536737 4.426073 4.846162 5.404731 5.756129 8.497528 7.561163 6.009978 4.797815 4.780080 2.538475 2.466518 5.173518 3.803621 6.363945 6.356743 1.780986 1.786475 0.000000 5.479204 3.571652 4.113692 4.114813 2.185837 4.755876 4.440912 4.461151 1.105766 6.062627 4.951363 7.230510 6.327228 5.987676 6.731319 7.353427 3.821329 5.159494 3.813367 5.161745 2.488415 2.479626 3.686914 5.049881 3.772863 5.066532 5.268686 0.000000 5.388702 2.921887 3.494970 2.818989 2.209611 4.351557 4.406634 3.263860 1.104990 5.432258 4.972928 6.733893 6.370646 6.281240 6.395840 7.145333 3.013697 4.333623 2.228945 3.830383 3.104144 2.547112 4.044495 5.114692 2.753940 4.137617 3.863803 1.780797 0.000000 3.975149 2.934746 2.811817 3.555103 2.210915 4.350812 3.189526 4.487175 1.104825 5.430120 4.970274 6.728291 6.364567 4.658404 5.200376 7.138006 2.247904 3.834707 3.079077 4.389702 2.544348 3.103242 2.612513 4.070864 4.191954 5.180316 5.237463 1.781424 1.784889 0.000000 4.590830 2.763452 2.883614 2.921141 4.283509 2.185740 3.767533 3.819394 5.347532 1.096515 3.427038 2.160618 3.904164 5.879733 4.263932 3.432325 3.738272 2.180957 3.759370 2.231682 4.652955 4.665990 4.639769 3.505186 4.732965 3.589103 4.324635 6.330658 5.454081 5.454601 0.000000 5.544542 2.845960 4.004842 3.959901 2.511993 2.185126 4.076168 3.993249 3.991920 3.428177 1.093737 3.906913 2.160279 6.132439 6.233292 3.430753 4.789716 4.612853 4.747220 4.579715 2.206199 2.206505 3.921372 3.624266 3.921576 3.548038 5.075113 4.270723 4.614041 4.613449 4.349039 0.000000 6.271901 4.747447 5.067595 5.077928 6.023441 3.461925 5.473186 5.483670 7.359994 2.173448 3.909784 1.096286 3.431219 7.284846 5.723463 2.180875 6.063503 4.464444 6.067828 4.479118 6.136842 6.155636 6.304006 4.752303 6.362175 4.794127 5.968531 8.202753 7.585355 7.579481 2.477135 5.003191 0.000000 6.997673 4.792543 5.776109 5.734512 4.921679 3.458317 5.687661 5.602260 6.440454 3.904225 2.175712 3.431523 1.096404 7.488755 7.306618 2.177410 6.758957 6.033565 6.720497 5.999923 4.568266 4.579722 5.794056 4.838947 5.780856 4.759788 6.528564 6.739967 7.002817 6.996108 5.000552 2.474009 4.343550 0.000000 2.181743 5.368131 4.289384 6.739742 5.587798 5.503123 2.797440 8.005703 6.031119 5.847804 5.852083 6.472337 6.477256 1.120681 2.783191 6.773021 4.703835 4.612371 6.907673 6.879857 4.884688 6.540746 2.917559 2.742108 8.224771 8.101047 8.899563 6.502972 6.913240 5.359324 5.966539 5.976588 7.007395 7.015109 0.000000 2.123156 5.094698 4.006212 6.373311 4.976054 5.697506 2.682253 7.641746 4.979218 6.338617 6.122178 7.245881 7.058674 1.104825 3.394407 7.580649 4.035111 4.631072 6.287926 6.717991 4.349210 6.002398 2.287156 3.222142 7.682221 7.950100 8.513089 5.332758 5.867172 4.141593 6.397814 6.013680 7.909239 7.600708 1.800228 0.000000 2.122585 5.984884 4.612734 7.119689 6.258763 6.474085 3.408312 8.534949 6.320271 6.758273 7.096492 7.581126 7.886891 1.105206 2.662674 8.117125 4.646892 4.854349 7.032213 7.204734 5.763475 7.323741 3.559975 3.847075 8.765782 8.830644 9.305266 6.849622 7.064360 5.416648 6.610353 7.222168 8.026880 8.536026 1.799046 1.787896 0.000000 2.132147 4.195146 2.786986 4.822936 5.323186 4.505760 2.745908 6.302642 5.754911 4.171410 5.647461 5.085943 6.358023 3.398029 1.102968 6.125492 3.115042 2.130984 4.935661 4.412216 5.350118 6.265297 3.770518 3.055778 6.933328 6.530250 6.839504 6.718614 6.099331 5.157510 3.572904 6.228512 5.262765 7.326040 3.815471 4.231363 3.647882 0.000000 2.175793 4.806998 3.591840 5.830226 5.742945 4.703194 2.799483 7.188151 6.417135 4.402096 5.489402 4.958902 5.948730 2.789379 1.120687 5.718389 4.212319 3.220852 6.140857 5.541277 5.432699 6.648462 3.733820 2.571485 7.749279 7.208365 7.894961 7.233814 7.004923 5.860876 4.177889 6.062384 5.162536 6.776035 2.669327 3.808659 3.121069 1.799305 0.000000 2.118567 5.566797 4.068018 6.390608 6.409041 5.901299 3.422448 7.887305 6.681228 5.707698 6.847686 6.488362 7.515351 2.643528 1.104890 7.362107 4.231946 3.737540 6.396524 6.113171 6.207781 7.436493 4.201312 3.745351 8.400726 8.136110 8.487177 7.505193 7.177413 5.891476 5.256075 7.303105 6.663792 8.370466 3.078917 3.641151 2.386478 1.781858 1.801604 0.000000 7.322228 5.521744 6.207028 6.187562 6.288376 3.968483 6.271204 6.226401 7.813277 3.444901 3.449002 2.185473 2.182908 8.009691 7.116435 1.095786 7.281696 6.004102 7.262188 5.989034 6.128899 6.147399 6.788896 5.325675 6.805826 5.299996 6.921464 8.391443 8.225302 8.216595 4.336344 4.334057 2.520005 2.516572 7.494388 8.446846 8.909493 6.959961 6.409750 8.120416 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5687934 0.3792767 0.2855824</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= 205 205 205 206 206 MxSgAt= 41 MxSgA2= 41.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 10731 NPrTT= 53061 LenC2= 10029 LenP2D= 32676.</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= 210 RedAO= T EigKep= 8.63D-04 NBF= 210</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210</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= 208 208 208 208 208 MxSgAt= 41 MxSgA2= 41.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-640.044963481806</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-640.170081619376</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.125118137571</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-640.408592602359</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.238510982983</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-640.406040049260</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.002552553099</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-640.413468313533</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.007428264273</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-640.413868040822</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000399727290</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-640.413883730063</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000015689241</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-640.413954329567</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000070599504</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-640.413954894233</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000564665</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-640.413954920309</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000026076</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-640.413955038888</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000118579</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-640.413955042923</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004035</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-640.413955043499</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000576</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-640.413955043574</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000075</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-640.413955043577</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000003</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">-640.413955044</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">15</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.373761688720e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.803161937454e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.366641067574e+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=250283402.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      153452 IEndB=      153452 NGot=   402653184 MDV=   157066643</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   157066643 LenY=   157022102</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=  22155 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">-5.20618838e-02 2.36667030e-01 9.08702980e-02</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="41">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="41">7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002874730 0.016747151 0.009294846</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002323125 -0.000989331 -0.003687626</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000646813 -0.002153648 0.000732972</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002925632 -0.003129700 -0.004031365</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004151899 0.002824322 0.003808761</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005675356 -0.007043850 -0.000892138</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009666392 -0.009775813 -0.003214976</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004981648 -0.001626003 -0.001022260</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003007894 -0.002454192 0.000346411</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001760637 -0.000953697 -0.004247900</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001314765 -0.003157798 0.006584554</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000070017 0.005688316 -0.008300037</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005302202 0.001803340 0.008069545</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004010361 -0.013910028 -0.007295725</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004195245 -0.016455212 -0.001634877</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005568823 0.008336023 0.000818813</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000718021 0.004177525 0.000759672</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001385605 0.000193289 0.000155891</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000453309 0.000559423 -0.000784551</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000357632 0.001436500 0.000448927</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002404013 -0.001310973 0.000245284</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002043608 -0.000157413 0.000612531</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003895785 0.001610515 -0.004553941</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000843234 0.003583783 -0.000635860</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000685130 -0.004178009 0.004439996</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002402506 0.003844377 0.000278557</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002340379 -0.004090321 -0.004760133</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000032414 -0.002822111 0.005830679</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001929941 -0.004403199 -0.002798932</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004104264 -0.000326955 0.000032694</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002012231 -0.000264863 -0.003618094</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000853932 -0.001635599 0.002419737</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000112575 0.003443959 -0.004192330</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002956913 0.001073938 0.004319904</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004902221 0.009759112 0.002240077</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001084900 -0.000901343 0.002117419</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002385387 0.001154211 -0.001221474</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000587887 0.000399281 -0.001441740</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004399363 0.009486344 0.004582836</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002499074 0.000566060 -0.000252708</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003453961 0.005052589 0.000446560</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.016747151</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.004429364</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-640.420721312790</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-640.420776102588</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000054789799</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-640.420775962698</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000139890</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-640.420919211769</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000143249071</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-640.420920017155</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000805386</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-640.420919799634</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000217522</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-640.420920160072</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000360438</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-640.420920166921</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006850</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-640.420920167568</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000647</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-640.420920167636</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000068</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-640.420920167655</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000019</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-640.420920168</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">11</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.368366636324e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.775403908741e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.353058611452e+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=250283402.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      153452 IEndB=      153452 NGot=   402653184 MDV=   157066643</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   157066643 LenY=   157022102</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=  22155 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="210">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210</array>
                     <array dataType="xsd:string" dictRef="x:label" size="210">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="210">-13.980916 -9.912711 -9.907962 -9.906612 -9.902946 -9.901738 -9.901476 -9.901050 -9.900232 -9.897389 -9.896921 -9.887566 -9.887356 -9.882934 -9.879550 -9.874977 -0.825663 -0.776048 -0.739840 -0.673213 -0.669248 -0.667175 -0.660367 -0.627674 -0.608133 -0.569969 -0.550482 -0.536838 -0.528390 -0.505457 -0.476209 -0.454867 -0.423715 -0.418352 -0.407142 -0.399985 -0.393432 -0.389144 -0.385464 -0.376171 -0.368085 -0.352309 -0.352006 -0.344184 -0.335433 -0.328952 -0.320429 -0.315626 -0.315277 -0.311391 -0.307210 -0.301665 -0.297652 -0.292213 -0.281507 -0.268775 -0.266849 -0.255330 -0.220345 -0.212508 -0.151823 -0.034053 -0.030434 0.069301 0.078350 0.088189 0.092378 0.096069 0.106831 0.113270 0.117290 0.122606 0.125380 0.129123 0.131914 0.139822 0.140934 0.146613 0.148861 0.155303 0.160438 0.162601 0.166524 0.171976 0.176407 0.176813 0.181342 0.185648 0.191125 0.194000 0.204571 0.214148 0.220672 0.221090 0.228743 0.231542 0.234855 0.238803 0.248479 0.250501 0.260863 0.263410 0.269657 0.277300 0.281772 0.291752 0.306113 0.307719 0.316644 0.325158 0.334104 0.338985 0.345086 0.350173 0.359839 0.372017 0.372685 0.375329 0.378503 0.389232 0.390251 0.407018 0.410020 0.414025 0.416670 0.425239 0.431611 0.438246 0.455453 0.458148 0.471361 0.474210 0.486164 0.495032 0.509732 0.520445 0.538487 0.558948 0.573987 0.593551 0.597487 0.618522 0.627441 0.635768 0.646644 0.651439 0.669482 0.678554 0.699238 0.721018 0.746492 0.819986 0.837314 0.855320 0.902295 0.911873 0.916807 0.931091 0.938330 0.961326 0.974150 0.984100 0.992990 1.003421 1.036627 1.039824 1.051700 1.060579 1.067230 1.077258 1.087705 1.093676 1.115516 1.128381 1.134437 1.139938 1.151972 1.163458 1.166509 1.174385 1.190974 1.203707 1.243444 1.270402 1.276963 1.309283 1.320661 1.351013 1.368653 1.382059 1.442950 1.519091 1.530768 1.568936 22.343514 22.517711 22.556620 22.565497 22.597845 22.602819 22.605692 22.630133 22.656006 22.669475 22.680340 22.695635 22.718921 22.752220 22.791819 31.544672</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="210">22.050124 15.959679 15.955111 15.958086 15.957687 15.957683 15.955504 15.955415 15.956197 15.954294 15.954376 15.957226 15.957697 15.956331 15.956946 15.957145 1.739800 1.433485 1.379712 1.454077 1.382655 1.577340 1.524509 1.415436 1.459492 1.315170 1.424620 1.437450 1.473630 1.428440 1.223968 1.052323 1.012184 1.040163 1.055833 1.233000 1.074085 1.199520 1.254664 0.971694 1.176882 1.065385 1.127781 1.144430 1.047424 1.166957 1.188883 1.165487 1.083410 1.251572 1.134218 1.222101 1.230712 1.204824 1.149961 1.387568 1.348134 1.353347 1.133127 1.214098 1.659279 1.370229 1.418754 1.047370 1.131684 1.100164 1.111516 1.571161 1.329106 1.220240 1.155661 1.240867 1.094328 1.180242 1.145883 1.199254 1.227478 1.010689 1.000701 1.043859 1.165203 0.988541 1.132496 1.047351 1.274084 1.125794 1.291314 1.076280 1.099047 1.252427 1.257579 1.361164 1.268140 1.267203 1.182321 1.221198 1.354263 1.259696 1.332857 1.207530 1.489410 1.446199 1.357078 1.419493 1.341094 1.666841 1.513467 1.369026 1.448727 1.366143 1.569800 1.528874 1.557128 1.737932 1.487093 1.765518 1.709801 1.702312 2.181049 2.169541 2.128998 1.768947 1.943185 1.956585 2.181736 2.076578 2.033882 2.246246 2.032798 1.888057 2.108227 1.806887 2.205855 2.170235 1.846840 2.240107 2.093896 1.771298 1.848739 2.003542 2.125342 2.148948 2.173602 2.892872 1.978223 1.747738 2.013260 2.246596 2.227384 2.784266 2.366077 2.423754 2.459094 2.739825 2.876872 2.845867 2.948304 2.979639 3.048233 2.931999 2.905473 2.868668 2.869267 3.007884 2.606053 3.006194 2.833155 3.069196 2.639326 2.786745 2.665273 2.657093 2.708215 2.611499 2.644048 2.610309 2.713108 2.647444 2.636738 2.581699 2.634882 2.546881 2.694568 2.688354 2.661433 2.701487 3.092797 2.828642 2.837309 2.796079 3.500787 3.219575 3.009349 3.342868 57.407783 57.398958 57.402415 57.405983 57.406489 57.400101 57.403711 57.411615 57.392655 57.382446 57.387736 57.397609 57.389255 57.398309 57.382295 80.071410</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">6.368366636324D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT2633.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sun Mar  4 08:47:59 2018</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="41">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="41">N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="41">-0.084569 0.336600 -0.492944 -0.433243 -0.462398 0.412929 -0.404112 -0.740841 -0.764930 -0.382400 -0.407171 -0.276131 -0.262628 -0.633110 -0.630854 -0.249324 0.224632 0.199447 0.206992 0.201474 0.204096 0.199856 0.214997 0.223248 0.216924 0.243423 0.216090 0.217716 0.223873 0.232200 0.230969 0.245413 0.226491 0.225397 0.196565 0.228046 0.220705 0.224996 0.197530 0.223834 0.230211</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="56">-9.90174 -9.90148 -9.90105 -9.90023 -9.89739 -9.89692 -9.88757 -9.88736 -9.88293 -9.87955 -9.87498 -0.82566 -0.77605 -0.73984 -0.67321 -0.66925 -0.66717 -0.66037 -0.62767 -0.60813 -0.56997 -0.55048 -0.53684 -0.52839 -0.50546 -0.47621 -0.45487 -0.42372 -0.41835 -0.40714 -0.39999 -0.39343 -0.38914 -0.38546 -0.37617 -0.36809 -0.35231 -0.35201 -0.34418 -0.33543 -0.32895 -0.32043 -0.31563 -0.31528 -0.31139 -0.30721 -0.30167 -0.29765 -0.29221 -0.28151 -0.26878 -0.26685 -0.25533 -0.22034 -0.21251 -0.15182</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="149">-0.03405 -0.03043 0.06930 0.07835 0.08819 0.09238 0.09607 0.10683 0.11327 0.11729 0.12261 0.12538 0.12912 0.13191 0.13982 0.14093 0.14661 0.14886 0.15530 0.16044 0.16260 0.16652 0.17198 0.17641 0.17681 0.18134 0.18565 0.19113 0.19400 0.20457 0.21415 0.22067 0.22109 0.22874 0.23154 0.23486 0.23880 0.24848 0.25050 0.26086 0.26341 0.26966 0.27730 0.28177 0.29175 0.30611 0.30772 0.31664 0.32516 0.33410 0.33899 0.34509 0.35017 0.35984 0.37202 0.37268 0.37533 0.37850 0.38923 0.39025 0.40702 0.41002 0.41403 0.41667 0.42524 0.43161 0.43825 0.45545 0.45815 0.47136 0.47421 0.48616 0.49503 0.50973 0.52045 0.53849 0.55895 0.57399 0.59355 0.59749 0.61852 0.62744 0.63577 0.64664 0.65144 0.66948 0.67855 0.69924 0.72102 0.74649 0.81999 0.83731 0.85532 0.90229 0.91187 0.91681 0.93109 0.93833 0.96133 0.97415 0.98410 0.99299 1.00342 1.03663 1.03982 1.05170 1.06058 1.06723 1.07726 1.08770 1.09368 1.11552 1.12838 1.13444 1.13994 1.15197 1.16346 1.16651 1.17439 1.19097 1.20371 1.24344 1.27040 1.27696 1.30928 1.32066 1.35101 1.36865 1.38206 1.44295 1.51909 1.53077 1.56894 22.34351 22.51771 22.55662 22.56550 22.59785 22.60282 22.60569 22.63013 22.65601 22.66947 22.68034 22.69564 22.71892 22.75222 22.79182 31.54467</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="210">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
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                     <module cmlx:templateRef="l601.grossorbpop">
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                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="41">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="41">N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="41">-0.078261 0.310569 -0.465358 -0.415650 -0.473141 0.420173 -0.395886 -0.731505 -0.758060 -0.383457 -0.414496 -0.267043 -0.248285 -0.618840 -0.620849 -0.247661 0.217933 0.199562 0.203510 0.196781 0.206752 0.210128 0.217991 0.206896 0.216562 0.237819 0.212206 0.213841 0.223232 0.229673 0.218823 0.246041 0.221968 0.221165 0.186178 0.224203 0.219320 0.224782 0.188394 0.217583 0.226407</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
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               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-3.99465788e-02 1.56310963e-01 1.12552330e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
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                     <scalar dataType="xsd:double" dictRef="x:dipole">0.5000</scalar>
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            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
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                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-640.4209202</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">8.23E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.265E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-3.2502658,0.5793019,2.670964,0.4881663,-0.102793,-1.6008572</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C15H25N1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.0399466 0.156311 0.1125523</array>
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               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
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                        id="a1"
                        x3="3.34412071"
                        y3="0.52350685"
                        z3="-0.14691687">
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000008250 0.000001907 0.000005711</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000008704 0.000053215 -0.000022518</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000016456 0.000014170 0.000005513</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000008546 0.000018865 -0.000010905</array>
                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000016531 -0.000002443 -0.000014313</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000009485 -0.000014822 0.000000309</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000021287 -0.000027366 0.000001876</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000013685 -0.000015962 -0.000009400</array>
                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000012172 -0.000001016 -0.000007274</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000004394 0.000000840 0.000002951</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000007274 -0.000006888 0.000004837</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000000857 0.000004666 0.000002512</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000001216 0.000000809 -0.000007480</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000007631 0.000002176 0.000020385</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000011958 0.000004005 -0.000007939</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000007941 -0.000005180 -0.000004035</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000004244 0.000002920 0.000004251</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000006343 0.000002536 -0.000001760</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000000489 0.000001802 -0.000001949</array>
                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">-0.000000028 0.000008978 -0.000003425</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">-0.000000040 0.000005524 -0.000011009</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">-0.000001684 -0.000000058 -0.000001181</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">-0.000006127 -0.000001023 0.000011744</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.38" size="3">-0.000005698 0.000016684 0.000005304</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.39" size="3">-0.000005809 -0.000001358 -0.000008409</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.40" size="3">-0.000001093 0.000001006 -0.000003714</array>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a2"
                        x3="-0.25482896"
                        y3="-1.08651021"
                        z3="-0.16194018"/>
                  <atom elementType="C"
                        id="a3"
                        x3="1.18802367"
                        y3="-0.68548083"
                        z3="-0.63476093"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.86176663"
                        y3="-2.00403571"
                        z3="-1.28586721"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.1940359"
                        y3="-1.86360113"
                        z3="1.19256881"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.12881439"
                        y3="0.19207399"
                        z3="-0.03531443"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.98582882"
                        y3="0.18657717"
                        z3="0.35576884"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.2808369"
                        y3="-2.54661996"
                        z3="-1.01349556"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.66722957"
                        y3="-3.14498957"
                        z3="1.19316538"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.29220111"
                        y3="1.04616186"
                        z3="-1.16262596"/>
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                        x3="-1.79891169"
                        y3="0.56381119"
                        z3="1.15994493"/>
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                        x3="-2.07962021"
                        y3="2.21479152"
                        z3="-1.1009424"/>
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                        y3="1.73444657"
                        z3="1.22978045"/>
                  <atom elementType="C"
                        id="a14"
                        x3="4.22624533"
                        y3="0.99810443"
                        z3="0.93994195"/>
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                        x3="3.32897018"
                        y3="1.47732382"
                        z3="-1.2757278"/>
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                        y3="-3.24203543"
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                        x3="-2.98950419"
                        y3="-1.72539182"
                        z3="-0.80213264"/>
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                        id="a27"
                        x3="-2.65732567"
                        y3="-3.10021358"
                        z3="-1.89346861"/>
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                        id="a28"
                        x3="0.63209636"
                        y3="-3.62523509"
                        z3="2.18857891"/>
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                        id="a29"
                        x3="0.30656995"
                        y3="-3.88628278"
                        z3="0.4573585"/>
                  <atom elementType="H"
                        id="a30"
                        x3="1.72752486"
                        y3="-2.93336455"
                        z3="0.96594883"/>
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                        id="a31"
                        x3="-0.79718807"
                        y3="0.79797605"
                        z3="-2.10904639"/>
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                        id="a32"
                        x3="-1.7107403"
                        y3="-0.05695123"
                        z3="2.05612618"/>
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                        id="a33"
                        x3="-2.18175456"
                        y3="2.84856375"
                        z3="-1.98961847"/>
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                        id="a34"
                        x3="-3.09379443"
                        y3="1.99121702"
                        z3="2.16965576"/>
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                        id="a35"
                        x3="3.87999908"
                        y3="1.95455489"
                        z3="1.41030493"/>
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                        id="a36"
                        x3="4.287328"
                        y3="0.23088484"
                        z3="1.73258437"/>
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                        id="a37"
                        x3="5.24545628"
                        y3="1.16393751"
                        z3="0.54600301"/>
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                        id="a38"
                        x3="2.76601137"
                        y3="1.0604792"
                        z3="-2.12770029"/>
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                        id="a39"
                        x3="2.87209295"
                        y3="2.46504608"
                        z3="-1.00813091"/>
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                        id="a40"
                        x3="4.36436009"
                        y3="1.65909879"
                        z3="-1.61588542"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-3.35005068"
                        y3="3.4752638"
                        z3="0.15345323"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a9 a29" order="S"/>
                  <bond atomRefs2="a9 a30" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a31" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a14 a35" 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"/>
                  <bond atomRefs2="a16 a41" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">194.16719999999992</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C15H25N/c1-5-15(6-2,12-13-16(3)4)14-10-8-7-9-11-14/h7-11H,5-6,12-13H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,14,15,4,5,16,12,13,10,11,3,7,6,2,1/E:(1,2)(3,4)(5,6)(8,9)(10,11)/CRV:7.3,8.3,9.3,10.3,11.3,14.3/rA:41NCCCCC3CCCC3C3C3C3CCC3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s1s3;s4;s5;s6;s6;s10;s11;s1;s1;s12s13;s3;s3;s4;s4;s5;s5;s7;s7;s8;s8;s8;s9;s9;s9;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;/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-KIMIK2073</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000266170</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">4-Mar-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">117</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C15H25N)]</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">#pfreq=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="N"
                        id="a1"
                        x3="3.34412"
                        y3="0.52351"
                        z3="-0.14692"/>
                  <atom elementType="C"
                        id="a2"
                        x3="-0.25483"
                        y3="-1.08651"
                        z3="-0.16194"/>
                  <atom elementType="C"
                        id="a3"
                        x3="1.18802"
                        y3="-0.68548"
                        z3="-0.63476"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.86177"
                        y3="-2.00404"
                        z3="-1.28587"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.19404"
                        y3="-1.8636"
                        z3="1.19257"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.12881"
                        y3="0.19207"
                        z3="-0.03531"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.98583"
                        y3="0.18658"
                        z3="0.35577"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.28084"
                        y3="-2.54662"
                        z3="-1.0135"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.66723"
                        y3="-3.14499"
                        z3="1.19317"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.2922"
                        y3="1.04616"
                        z3="-1.16263"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.79891"
                        y3="0.56381"
                        z3="1.15995"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.07962"
                        y3="2.21479"
                        z3="-1.10094"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.5910"
                        y3="1.73445"
                        z3="1.22978"/>
                  <atom elementType="C"
                        id="a14"
                        x3="4.22625"
                        y3="0.9981"
                        z3="0.93994"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.32897"
                        y3="1.47732"
                        z3="-1.27573"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.73679"
                        y3="2.56869"
                        z3="0.1008"/>
                  <atom elementType="H"
                        id="a17"
                        x3="1.77669"
                        y3="-1.59897"
                        z3="-0.84238"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.09732"
                        y3="-0.15624"
                        z3="-1.6022"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.16886"
                        y3="-2.85097"
                        z3="-1.45844"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.87536"
                        y3="-1.42891"
                        z3="-2.23266"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.18315"
                        y3="-1.18623"
                        z3="1.98386"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.22415"
                        y3="-2.13468"
                        z3="1.49494"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.12409"
                        y3="-0.37285"
                        z3="1.30017"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.39924"
                        y3="1.10815"
                        z3="0.60496"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.30012"
                        y3="-3.24204"
                        z3="-0.15445"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.9895"
                        y3="-1.72539"
                        z3="-0.80213"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.65733"
                        y3="-3.10021"
                        z3="-1.89347"/>
                  <atom elementType="H"
                        id="a28"
                        x3="0.6321"
                        y3="-3.62523"
                        z3="2.18858"/>
                  <atom elementType="H"
                        id="a29"
                        x3="0.30657"
                        y3="-3.88628"
                        z3="0.45736"/>
                  <atom elementType="H"
                        id="a30"
                        x3="1.72753"
                        y3="-2.93337"
                        z3="0.96595"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-0.79719"
                        y3="0.79798"
                        z3="-2.10905"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-1.71074"
                        y3="-0.05695"
                        z3="2.05613"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-2.18175"
                        y3="2.84856"
                        z3="-1.98962"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-3.09379"
                        y3="1.99122"
                        z3="2.16966"/>
                  <atom elementType="H"
                        id="a35"
                        x3="3.8800"
                        y3="1.95456"
                        z3="1.41031"/>
                  <atom elementType="H"
                        id="a36"
                        x3="4.28733"
                        y3="0.23089"
                        z3="1.73258"/>
                  <atom elementType="H"
                        id="a37"
                        x3="5.24546"
                        y3="1.16394"
                        z3="0.5460"/>
                  <atom elementType="H"
                        id="a38"
                        x3="2.76601"
                        y3="1.06048"
                        z3="-2.1277"/>
                  <atom elementType="H"
                        id="a39"
                        x3="2.87209"
                        y3="2.46505"
                        z3="-1.00813"/>
                  <atom elementType="H"
                        id="a40"
                        x3="4.36436"
                        y3="1.6591"
                        z3="-1.61589"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-3.35005"
                        y3="3.47526"
                        z3="0.15345"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a9 a29" order="S"/>
                  <bond atomRefs2="a9 a30" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a31" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a14 a35" 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"/>
                  <bond atomRefs2="a16 a41" order="S"/>
               </bondArray>
               <formula concise="C15H25N"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">194.16719999999992</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/C15H25N/c1-5-15(6-2,12-13-16(3)4)14-10-8-7-9-11-14/h7-11H,5-6,12-13H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,14,15,4,5,16,12,13,10,11,3,7,6,2,1/E:(1,2)(3,4)(5,6)(8,9)(10,11)/CRV:7.3,8.3,9.3,10.3,11.3,14.3/rA:41NCCCCC3CCCC3C3C3C3CCC3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s1s3;s4;s5;s6;s6;s10;s11;s1;s1;s12s13;s3;s3;s4;s4;s5;s5;s7;s7;s8;s8;s8;s9;s9;s9;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;/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-25960.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=000266170-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000266170</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="41">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="41">14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="41">14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="41">2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="41">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000390 0.000090 0.094434 0.027027</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.222047e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1145.0877043960</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">210</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">484</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">210</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">61</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">61</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="N"
                                 id="a1"
                                 x3="3.344121"
                                 y3="0.523507"
                                 z3="-0.146917">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-0.254829"
                                 y3="-1.08651"
                                 z3="-0.16194">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="1.188024"
                                 y3="-0.685481"
                                 z3="-0.634761">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.861767"
                                 y3="-2.004036"
                                 z3="-1.285867">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.194036"
                                 y3="-1.863601"
                                 z3="1.192569">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.128814"
                                 y3="0.192074"
                                 z3="-0.035314">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.985829"
                                 y3="0.186577"
                                 z3="0.355769">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.280837"
                                 y3="-2.54662"
                                 z3="-1.013496">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.66723"
                                 y3="-3.14499"
                                 z3="1.193165">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.292201"
                                 y3="1.046162"
                                 z3="-1.162626">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.798912"
                                 y3="0.563811"
                                 z3="1.159945">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.07962"
                                 y3="2.214792"
                                 z3="-1.100942">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.590998"
                                 y3="1.734447"
                                 z3="1.22978">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.226245"
                                 y3="0.998104"
                                 z3="0.939942">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.32897"
                                 y3="1.477324"
                                 z3="-1.275728">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.736786"
                                 y3="2.568687"
                                 z3="0.100795">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.776694"
                                 y3="-1.598974"
                                 z3="-0.842382">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.097318"
                                 y3="-0.15624"
                                 z3="-1.602202">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.168856"
                                 y3="-2.850965"
                                 z3="-1.45844">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.87536"
                                 y3="-1.428908"
                                 z3="-2.232658">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.18315"
                                 y3="-1.18623"
                                 z3="1.983856">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.224151"
                                 y3="-2.134681"
                                 z3="1.494936">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.124087"
                                 y3="-0.372846"
                                 z3="1.300173">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.399237"
                                 y3="1.108151"
                                 z3="0.604961">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.300119"
                                 y3="-3.242035"
                                 z3="-0.154446">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.989504"
                                 y3="-1.725392"
                                 z3="-0.802133">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.657326"
                                 y3="-3.100214"
                                 z3="-1.893469">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.632096"
                                 y3="-3.625235"
                                 z3="2.188579">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.30657"
                                 y3="-3.886283"
                                 z3="0.457359">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.727525"
                                 y3="-2.933365"
                                 z3="0.965949">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-0.797188"
                                 y3="0.797976"
                                 z3="-2.109046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-1.71074"
                                 y3="-0.056951"
                                 z3="2.056126">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.181755"
                                 y3="2.848564"
                                 z3="-1.989618">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.093794"
                                 y3="1.991217"
                                 z3="2.169656">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="3.879999"
                                 y3="1.954555"
                                 z3="1.410305">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="4.287328"
                                 y3="0.230885"
                                 z3="1.732584">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="5.245456"
                                 y3="1.163938"
                                 z3="0.546003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="2.766011"
                                 y3="1.060479"
                                 z3="-2.1277">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="2.872093"
                                 y3="2.465046"
                                 z3="-1.008131">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="4.36436"
                                 y3="1.659099"
                                 z3="-1.615885">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-3.350051"
                                 y3="3.475264"
                                 z3="0.153453">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a9 a29" order="S"/>
                           <bond atomRefs2="a9 a30" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a31" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a14 a35" 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"/>
                           <bond atomRefs2="a16 a41" order="S"/>
                        </bondArray>
                        <formula concise="C15H25N"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">194.16719999999992</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H25N/c1-5-15(6-2,12-13-16(3)4)14-10-8-7-9-11-14/h7-11H,5-6,12-13H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,14,15,4,5,16,12,13,10,11,3,7,6,2,1/E:(1,2)(3,4)(5,6)(8,9)(10,11)/CRV:7.3,8.3,9.3,10.3,11.3,14.3/rA:41NCCCCC3CCCC3C3C3C3CCC3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s1s3;s4;s5;s6;s6;s10;s11;s1;s1;s12s13;s3;s3;s4;s4;s5;s5;s7;s7;s8;s8;s8;s9;s9;s9;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="861">0.000000 3.942692 0.000000 2.519603 1.570417 0.000000 5.037378 1.572717 2.522731 0.000000 4.473373 1.562773 2.576275 2.570648 0.000000 4.486586 1.553918 2.548956 2.541278 2.570468 0.000000 1.487001 2.628559 1.542118 3.950007 3.107294 3.139105 0.000000 6.466590 2.638518 3.954779 1.543484 3.112551 3.128009 5.248780 0.000000 4.734917 2.631319 3.108331 3.128132 1.543936 3.983834 3.679575 3.730750 0.000000 4.774968 2.574064 3.070626 3.082883 3.901234 1.423725 3.713474 3.729306 5.191809 0.000000 5.306628 2.618231 3.701822 3.667980 2.910158 1.419811 3.887579 3.825033 4.454005 2.425645 0.000000 5.760866 3.887182 4.393905 4.394983 5.044691 2.476082 4.771115 4.766464 6.444794 1.410507 2.813565 0.000000 6.211868 3.918210 4.859380 4.826487 4.323513 2.473330 4.909902 4.843142 5.867393 2.807885 1.415156 2.434030 0.000000 1.478055 5.063574 3.813782 6.313077 5.271818 5.502496 2.453426 7.663100 5.467718 5.905620 6.044794 6.738655 6.863017 0.000000 1.477908 4.545039 3.110018 5.448142 5.446636 4.802326 2.476255 6.908750 5.877591 4.642619 5.749972 5.461433 6.433483 2.438021 0.000000 6.420401 4.426015 5.151193 5.133062 5.225201 2.872697 5.295522 5.255083 6.739933 2.449723 2.453759 1.414666 1.411318 7.187120 6.315005 0.000000 2.728631 2.202886 1.106394 2.705962 2.845141 3.507305 2.160439 4.170236 2.786490 4.064163 4.633779 5.429809 5.872162 3.990212 3.472889 6.215343 0.000000 2.761890 2.183588 1.106465 2.711537 3.520429 2.744472 2.177298 4.180003 4.114812 2.710867 4.066458 3.995746 5.019810 4.193470 2.784850 5.002577 1.766454 0.000000 5.044617 2.191257 2.684938 1.107789 2.829023 3.493836 4.142545 2.179694 2.795800 4.066572 4.601491 5.425930 5.841173 6.315416 5.567967 6.196621 2.394196 2.980840 0.000000 5.095710 2.188645 2.713579 1.107867 3.519281 2.742288 4.182840 2.170484 4.130470 2.728497 4.041489 4.000947 4.993867 6.479364 5.199836 4.989056 2.999197 2.430765 1.766581 0.000000 4.177934 2.192307 2.849154 3.528703 1.107807 2.774530 2.790147 4.111692 2.167087 4.130446 2.769484 5.118892 4.098156 4.712503 5.255054 5.115794 3.270682 3.841405 3.839877 4.354116 0.000000 5.534506 2.187118 3.529076 2.807357 1.107270 2.786493 4.121882 2.752909 2.165436 4.145483 2.779286 5.136957 4.112023 6.311036 6.438484 5.133553 3.841238 4.346920 3.217008 3.809820 1.766097 0.000000 2.094278 2.882071 2.172078 4.273606 2.758192 3.561464 1.106331 5.429707 3.133475 4.444096 4.035705 5.489297 5.165043 2.535417 3.392659 5.806824 2.492913 3.086252 4.359886 4.753193 2.212748 3.788495 0.000000 2.165572 2.853175 2.190579 4.286383 3.422735 2.764090 1.120484 5.433203 4.355574 3.220566 3.291272 4.029542 4.087129 2.848912 2.719770 4.415205 3.092863 2.561525 4.731928 4.434246 2.940137 4.264995 1.789435 0.000000 6.785043 2.971457 4.351300 2.209437 2.854841 3.630324 5.512264 1.105414 3.260465 4.518956 4.057499 5.542692 5.173593 7.859382 7.430765 5.832694 4.448967 4.812557 2.528956 3.104244 3.868500 2.259292 5.470079 5.760734 0.000000 6.752900 2.880358 4.308267 2.199751 3.436943 2.779722 5.454384 1.105124 4.400929 3.269909 3.241560 4.054901 4.032116 7.906914 7.099633 4.395254 4.768044 4.450220 3.107042 2.569807 4.256544 2.925836 5.691914 5.410169 1.787444 0.000000 7.224899 3.581227 4.711900 2.189707 4.137709 4.077775 6.117267 1.105696 4.536737 4.426074 4.846162 5.404732 5.756130 8.497528 7.561164 6.009978 4.797816 4.780081 2.538476 2.466519 5.173518 3.803621 6.363945 6.356744 1.780986 1.786475 0.000000 5.479204 3.571652 4.113692 4.114813 2.185837 4.755876 4.440912 4.461152 1.105766 6.062627 4.951363 7.230509 6.327229 5.987676 6.731319 7.353426 3.821330 5.159494 3.813367 5.161745 2.488415 2.479626 3.686914 5.049881 3.772863 5.066532 5.268687 0.000000 5.388702 2.921888 3.494971 2.818990 2.209611 4.351557 4.406634 3.263861 1.104989 5.432259 4.972929 6.733893 6.370647 6.281240 6.395840 7.145334 3.013698 4.333624 2.228946 3.830384 3.104144 2.547113 4.044495 5.114692 2.753941 4.137617 3.863803 1.780796 0.000000 3.975150 2.934746 2.811817 3.555103 2.210916 4.350812 3.189526 4.487175 1.104825 5.430121 4.970275 6.728292 6.364567 4.658404 5.200377 7.138007 2.247905 3.834708 3.079077 4.389702 2.544349 3.103243 2.612513 4.070864 4.191954 5.180316 5.237464 1.781424 1.784889 0.000000 4.590830 2.763451 2.883614 2.921141 4.283509 2.185740 3.767533 3.819393 5.347532 1.096515 3.427038 2.160619 3.904163 5.879733 4.263932 3.432325 3.738272 2.180957 3.759370 2.231682 4.652954 4.665990 4.639768 3.505185 4.732964 3.589103 4.324635 6.330658 5.454081 5.454601 0.000000 5.544542 2.845959 4.004842 3.959901 2.511992 2.185125 4.076168 3.993249 3.991920 3.428177 1.093737 3.906913 2.160280 6.132438 6.233292 3.430753 4.789716 4.612853 4.747220 4.579715 2.206199 2.206505 3.921371 3.624265 3.921576 3.548039 5.075113 4.270723 4.614042 4.613449 4.349038 0.000000 6.271901 4.747448 5.067595 5.077929 6.023441 3.461925 5.473187 5.483670 7.359994 2.173448 3.909784 1.096286 3.431218 7.284846 5.723463 2.180875 6.063503 4.464444 6.067829 4.479119 6.136842 6.155636 6.304005 4.752303 6.362174 4.794127 5.968532 8.202753 7.585356 7.579482 2.477135 5.003191 0.000000 6.997673 4.792543 5.776109 5.734512 4.921678 3.458317 5.687660 5.602260 6.440455 3.904225 2.175712 3.431522 1.096404 7.488754 7.306617 2.177410 6.758957 6.033565 6.720496 5.999923 4.568266 4.579721 5.794055 4.838947 5.780856 4.759789 6.528565 6.739966 7.002817 6.996109 5.000551 2.474009 4.343549 0.000000 2.181743 5.368131 4.289384 6.739743 5.587798 5.503123 2.797440 8.005703 6.031119 5.847803 5.852083 6.472337 6.477256 1.120681 2.783192 6.773021 4.703834 4.612371 6.907673 6.879858 4.884689 6.540746 2.917559 2.742108 8.224771 8.101047 8.899563 6.502972 6.913240 5.359324 5.966539 5.976588 7.007395 7.015108 0.000000 2.123156 5.094697 4.006212 6.373311 4.976054 5.697505 2.682253 7.641746 4.979218 6.338617 6.122179 7.245880 7.058674 1.104825 3.394407 7.580648 4.035111 4.631072 6.287926 6.717991 4.349210 6.002398 2.287156 3.222142 7.682221 7.950100 8.513090 5.332759 5.867172 4.141594 6.397813 6.013680 7.909239 7.600708 1.800227 0.000000 2.122584 5.984884 4.612733 7.119690 6.258763 6.474084 3.408312 8.534950 6.320272 6.758272 7.096492 7.581125 7.886891 1.105206 2.662674 8.117125 4.646892 4.854349 7.032212 7.204734 5.763476 7.323741 3.559975 3.847075 8.765782 8.830644 9.305266 6.849622 7.064360 5.416649 6.610352 7.222168 8.026880 8.536025 1.799046 1.787896 0.000000 2.132147 4.195146 2.786985 4.822936 5.323186 4.505759 2.745907 6.302641 5.754911 4.171410 5.647461 5.085942 6.358023 3.398029 1.102968 6.125492 3.115041 2.130983 4.935661 4.412216 5.350118 6.265296 3.770517 3.055778 6.933328 6.530249 6.839504 6.718614 6.099331 5.157510 3.572904 6.228511 5.262766 7.326040 3.815471 4.231362 3.647881 0.000000 2.175793 4.806998 3.591840 5.830227 5.742945 4.703194 2.799484 7.188151 6.417136 4.402096 5.489402 4.958901 5.948730 2.789379 1.120687 5.718390 4.212319 3.220852 6.140857 5.541277 5.432699 6.648462 3.733820 2.571485 7.749279 7.208365 7.894961 7.233814 7.004923 5.860876 4.177889 6.062384 5.162536 6.776035 2.669327 3.808659 3.121068 1.799304 0.000000 2.118566 5.566797 4.068018 6.390608 6.409041 5.901299 3.422448 7.887305 6.681228 5.707698 6.847686 6.488362 7.515350 2.643528 1.104890 7.362107 4.231945 3.737540 6.396524 6.113171 6.207781 7.436493 4.201311 3.745351 8.400726 8.136110 8.487178 7.505193 7.177413 5.891476 5.256074 7.303104 6.663792 8.370465 3.078916 3.641150 2.386477 1.781859 1.801604 0.000000 7.322229 5.521744 6.207029 6.187562 6.288376 3.968484 6.271205 6.226401 7.813278 3.444902 3.449002 2.185473 2.182907 8.009691 7.116435 1.095787 7.281696 6.004102 7.262188 5.989034 6.128900 6.147399 6.788896 5.325676 6.805826 5.299996 6.921464 8.391443 8.225303 8.216596 4.336344 4.334057 2.520004 2.516573 7.494388 8.446846 8.909493 6.959961 6.409750 8.120416 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C15H25N</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="N"
                                 id="a1"
                                 x3="-3.264465"
                                 y3="-0.466218"
                                 z3="-0.17482">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="0.397884"
                                 y3="0.993871"
                                 z3="-0.18764">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-1.045023"
                                 y3="0.615005"
                                 z3="-0.678241">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.078015"
                                 y3="1.796972"
                                 z3="-1.356353">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.327371"
                                 y3="1.875154"
                                 z3="1.101014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.212748"
                                 y3="-0.304737"
                                 z3="0.065886">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.909645"
                                 y3="-0.145547"
                                 z3="0.347487">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.509443"
                                 y3="2.302303"
                                 z3="-1.077077">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.478673"
                                 y3="3.185888"
                                 z3="0.974494">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.375322"
                                 y3="-1.249228"
                                 z3="-0.986968">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.828664"
                                 y3="-0.609225"
                                 z3="1.308383">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.11042"
                                 y3="-2.439886"
                                 z3="-0.809503">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.568081"
                                 y3="-1.801437"
                                 z3="1.494284">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.199553"
                                 y3="-0.820021"
                                 z3="0.913794">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.254081"
                                 y3="-1.5043"
                                 z3="-1.226718">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.71397"
                                 y3="-2.725587"
                                 z3="0.437647">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-1.58782"
                                 y3="1.532329"
                                 z3="-0.974881">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.946353"
                                 y3="0.009374"
                                 z3="-1.59897">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.427211"
                                 y3="2.654826"
                                 z3="-1.616616">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.097094"
                                 y3="1.150281"
                                 z3="-2.255684">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.102739"
                                 y3="1.276474"
                                 z3="1.927951">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.357989"
                                 y3="2.127747"
                                 z3="1.417355">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.053804"
                                 y3="0.490256"
                                 z3="1.241322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.37057"
                                 y3="-1.067625"
                                 z3="0.686095">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.531025"
                                 y3="3.06074"
                                 z3="-0.27318">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.175845"
                                 y3="1.472427"
                                 z3="-0.779567">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.936424"
                                 y3="2.770845"
                                 z3="-1.983012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.454623"
                                 y3="3.739882"
                                 z3="1.931171">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-0.064113"
                                 y3="3.853192"
                                 z3="0.197418">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.539283"
                                 y3="2.999531"
                                 z3="0.727482">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.921215"
                                 y3="-1.055526"
                                 z3="-1.966055">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="1.738624"
                                 y3="0.081971"
                                 z3="2.151236">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="2.213618"
                                 y3="-3.144016"
                                 z3="-1.643406">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.029804"
                                 y3="-2.004505"
                                 z3="2.467771">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-3.908915"
                                 y3="-1.750217"
                                 z3="1.46714">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-4.253108"
                                 y3="0.0080"
                                 z3="1.643281">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-5.211963"
                                 y3="-0.975278"
                                 z3="0.498583">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-2.647536"
                                 y3="-1.177217"
                                 z3="-2.087914">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-2.84791"
                                 y3="-2.48571"
                                 z3="-0.86923">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-4.285011"
                                 y3="-1.670638"
                                 z3="-1.587683">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="3.286492"
                                 y3="-3.648977"
                                 z3="0.58019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a9 a29" order="S"/>
                           <bond atomRefs2="a9 a30" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a31" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a14 a35" 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"/>
                           <bond atomRefs2="a16 a41" order="S"/>
                        </bondArray>
                        <formula concise="C15H25N"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">194.16719999999992</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H25N/c1-5-15(6-2,12-13-16(3)4)14-10-8-7-9-11-14/h7-11H,5-6,12-13H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,14,15,4,5,16,12,13,10,11,3,7,6,2,1/E:(1,2)(3,4)(5,6)(8,9)(10,11)/CRV:7.3,8.3,9.3,10.3,11.3,14.3/rA:41NCCCCC3CCCC3C3C3C3CCC3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s1s3;s4;s5;s6;s6;s10;s11;s1;s1;s12s13;s3;s3;s4;s4;s5;s5;s7;s7;s8;s8;s8;s9;s9;s9;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5687934 0.3792767 0.2855824</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= 10731 NPrTT= 53061 LenC2= 10029 LenP2D= 32676.</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= 210 RedAO= T EigKep= 8.63D-04 NBF= 210</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210</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= 207 207 208 208 208 MxSgAt= 41 MxSgA2= 41.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-640.068024947730</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-640.186746207307</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.118721259577</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-640.416599995152</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.229853787845</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-640.415257639505</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.001342355647</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-640.420277293443</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005019653938</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-640.420659809439</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000382515997</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-640.420681515003</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000021705564</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-640.420683639807</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002124804</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-640.420839438295</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000155798488</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-640.420840239558</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000801263</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-640.420840206953</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000032605</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-640.420840270936</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000063983</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-640.420840274811</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003875</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-640.420840275270</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000458</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-640.420840275255</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000015</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-640.420840275251</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">-640.420840275</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">6.368370587631e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.775404392822e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.353058789388e+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=250283758.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      153808 IEndB=      153808 NGot=   402653184 MDV=   157066287</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   157066287 LenY=   157021746</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=  22155 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    41.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     42 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=11111111111111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 402652560 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=250141764.</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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">123 vectors produced by pass 0 Test12= 9.09D-15 1.00D-09 XBig12= 2.09D+02 5.25D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 123 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">123 vectors produced by pass 1 Test12= 9.09D-15 1.00D-09 XBig12= 2.41D+01 1.08D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">123 vectors produced by pass 2 Test12= 9.09D-15 1.00D-09 XBig12= 6.96D-02 2.58D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">123 vectors produced by pass 3 Test12= 9.09D-15 1.00D-09 XBig12= 9.65D-06 2.78D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">50 vectors produced by pass 4 Test12= 9.09D-15 1.00D-09 XBig12= 1.61D-09 4.11D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 5 Test12= 9.09D-15 1.00D-09 XBig12= 1.33D-13 2.38D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">1 vectors produced by pass 6 Test12= 9.09D-15 1.00D-09 XBig12= 2.33D-16 1.09D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 8.88D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 546 with 126 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 164.44 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">165.230 -17.258 175.647 6.402 3.825 152.448</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">243.507 -46.033 291.800 26.787 12.923 294.548</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">PT3088S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sun Mar  4 09:01:04 2018</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="61">-13.98090 -9.91270 -9.90794 -9.90661 -9.90295 -9.90174 -9.90147 -9.90104 -9.90021 -9.89738 -9.89691 -9.88757 -9.88736 -9.88292 -9.87956 -9.87498 -0.82566 -0.77604 -0.73984 -0.67321 -0.66925 -0.66717 -0.66037 -0.62767 -0.60813 -0.56997 -0.55048 -0.53683 -0.52839 -0.50546 -0.47620 -0.45486 -0.42372 -0.41835 -0.40714 -0.39998 -0.39343 -0.38914 -0.38546 -0.37617 -0.36808 -0.35231 -0.35201 -0.34419 -0.33544 -0.32895 -0.32043 -0.31563 -0.31527 -0.31139 -0.30721 -0.30166 -0.29765 -0.29221 -0.28151 -0.26877 -0.26685 -0.25533 -0.22035 -0.21250 -0.15181</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="149">-0.03404 -0.03042 0.06930 0.07835 0.08819 0.09238 0.09608 0.10683 0.11327 0.11729 0.12261 0.12538 0.12912 0.13192 0.13982 0.14093 0.14660 0.14886 0.15530 0.16043 0.16259 0.16653 0.17197 0.17641 0.17681 0.18134 0.18565 0.19113 0.19400 0.20457 0.21415 0.22067 0.22109 0.22873 0.23154 0.23486 0.23880 0.24847 0.25050 0.26086 0.26342 0.26966 0.27731 0.28178 0.29176 0.30612 0.30778 0.31664 0.32516 0.33411 0.33897 0.34506 0.35018 0.35984 0.37201 0.37268 0.37533 0.37850 0.38924 0.39027 0.40703 0.41002 0.41404 0.41667 0.42526 0.43164 0.43827 0.45546 0.45815 0.47137 0.47423 0.48617 0.49504 0.50972 0.52046 0.53849 0.55899 0.57400 0.59356 0.59748 0.61855 0.62746 0.63577 0.64666 0.65142 0.66946 0.67856 0.69924 0.72104 0.74656 0.81999 0.83733 0.85531 0.90231 0.91188 0.91681 0.93110 0.93832 0.96131 0.97416 0.98410 0.99298 1.00343 1.03663 1.03984 1.05169 1.06058 1.06724 1.07727 1.08771 1.09368 1.11551 1.12838 1.13444 1.13994 1.15198 1.16347 1.16652 1.17438 1.19098 1.20371 1.24344 1.27041 1.27697 1.30928 1.32067 1.35100 1.36866 1.38206 1.44297 1.51910 1.53077 1.56896 22.34352 22.51771 22.55662 22.56550 22.59785 22.60281 22.60569 22.63014 22.65602 22.66947 22.68034 22.69564 22.71893 22.75223 22.79183 31.54469</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="41">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="41">N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="41">-0.078165 0.311007 -0.465306 -0.415987 -0.473366 0.420472 -0.395972 -0.731496 -0.758210 -0.383532 -0.414515 -0.267032 -0.248280 -0.618905 -0.620888 -0.247612 0.217851 0.199540 0.203583 0.196818 0.206783 0.210137 0.218029 0.206868 0.216571 0.237810 0.212205 0.213878 0.223286 0.229707 0.218713 0.245997 0.221961 0.221161 0.186181 0.224210 0.219336 0.224780 0.188413 0.217596 0.226373</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="16">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="16">N C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="16">-0.078165 0.311007 -0.047915 -0.015585 -0.056446 0.420472 0.028924 -0.064910 -0.091339 -0.164819 -0.168517 -0.045071 -0.027119 0.010822 0.009901 -0.021240</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">2.97545167e-02 -1.48307905e-01 1.25411852e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.65229801e+02 -1.72575240e+01 1.75647224e+02 6.40157780e+00 3.82526260e+00 1.52447894e+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">-17.3874 -14.8213 -2.3825 -0.0006 -0.0005 0.0004 8.7935 37.8648 41.9084</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="117">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="117">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="117">-9.1547 37.6449 41.2948 61.3380 80.6060 97.6593 113.4446 153.6548 167.7771 209.0346 211.1143 223.3941 228.3769 250.8922 284.0100 307.0862 315.5573 335.8435 337.9545 355.2149 401.8164 404.5550 431.0605 457.2702 487.6605 561.6591 593.4400 617.5024 691.9613 703.3358 750.9640 762.5957 774.9923 799.4681 819.6048 849.4252 867.8618 901.9651 928.5317 966.4745 972.9534 989.1068 991.8172 1014.5245 1017.7595 1027.5244 1029.7676 1043.0937 1047.8909 1065.3734 1079.9840 1085.9761 1094.7332 1101.8799 1129.8897 1143.5271 1159.9237 1172.4529 1184.4409 1199.5511 1212.2124 1243.0743 1256.9644 1277.7724 1285.0326 1305.6017 1312.8965 1321.5014 1326.4587 1346.9048 1373.7472 1379.2594 1389.3902 1392.4764 1416.2818 1431.5742 1439.7413 1458.3383 1460.1430 1463.7604 1471.5026 1474.3936 1476.0743 1480.3359 1480.8839 1483.2359 1484.9178 1488.9757 1495.1748 1498.6464 1586.2346 1609.9808 2842.3524 2847.5721 2863.1498 2976.5210 2978.9055 2979.7467 2983.2288 2998.4105 3014.2936 3015.0165 3024.1888 3025.4867 3026.6766 3052.5837 3069.5403 3069.7797 3073.9099 3076.1838 3078.1638 3083.3444 3115.4460 3123.5463 3137.0299 3152.0095 3164.0315</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="117">2.6410 3.5188 3.5222 2.3187 2.9804 2.4023 2.4808 1.4720 2.5714 1.2274 1.7749 1.3344 1.9799 1.5044 2.0526 2.5084 2.0786 3.2069 2.2153 2.6368 3.2181 2.8197 2.2824 2.6347 2.9633 2.7267 2.8782 6.3943 3.9595 1.6349 1.3019 1.4321 1.9398 1.3908 2.8221 1.2544 1.9033 1.6269 1.6699 1.8446 1.3896 5.7030 1.3285 1.8764 1.9523 2.3788 1.5332 1.7341 2.6196 2.0712 1.8565 1.4334 1.9201 2.1183 1.4781 1.9476 1.9902 1.0555 2.9687 1.1821 2.1437 1.5149 2.3195 1.2741 1.2797 1.2266 1.3892 1.3864 1.4035 1.5395 4.0552 1.5107 1.2307 1.2034 1.1455 2.2438 1.1682 1.0682 1.0518 1.0611 1.0816 1.0549 1.0700 1.0600 1.1575 1.5197 1.0973 1.0728 1.0745 1.0926 5.7916 6.0043 1.0574 1.0644 1.0620 1.0459 1.0536 1.0380 1.0539 1.0609 1.0853 1.0735 1.0976 1.0999 1.0728 1.1005 1.0988 1.0985 1.1009 1.1001 1.1002 1.1001 1.0845 1.0870 1.0932 1.0950 1.0992</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="117">0.0001 0.0029 0.0035 0.0051 0.0114 0.0135 0.0188 0.0205 0.0426 0.0316 0.0466 0.0392 0.0608 0.0558 0.0975 0.1394 0.1220 0.2131 0.1491 0.1960 0.3061 0.2719 0.2499 0.3246 0.4152 0.5068 0.5972 1.4366 1.1170 0.4765 0.4326 0.4907 0.6864 0.5237 1.1170 0.5333 0.8446 0.7798 0.8483 1.0152 0.7751 3.2873 0.7700 1.1379 1.1915 1.4797 0.9579 1.1117 1.6948 1.3851 1.2758 0.9960 1.3558 1.5154 1.1118 1.5005 1.5777 0.8549 2.4538 1.0022 1.8559 1.3792 2.1592 1.2256 1.2450 1.2319 1.4109 1.4265 1.4549 1.6455 4.5090 1.6932 1.3998 1.3747 1.3537 2.7094 1.4267 1.3385 1.3213 1.3394 1.3798 1.3511 1.3736 1.3686 1.4956 1.9698 1.4255 1.4013 1.4153 1.4458 8.5858 9.1697 5.0334 5.0851 5.1296 5.4598 5.5088 5.4301 5.5260 5.6195 5.8102 5.7494 5.9144 5.9319 5.7901 6.0422 6.0999 6.0989 6.1290 6.1337 6.1419 6.1621 6.2016 6.2485 6.3384 6.4098 6.4837</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="117">0.4680 0.1223 0.1057 0.1061 0.0212 0.9837 0.0569 0.0689 0.6348 0.7365 0.5688 0.0350 0.3695 0.9767 0.4147 1.3835 3.0942 2.8292 0.9017 2.0767 0.2289 0.0046 3.4261 2.7173 1.1250 3.0119 9.8465 0.0386 1.0892 54.4843 32.5134 16.0941 19.3492 8.4548 11.1342 0.2010 6.8796 4.4607 2.6791 6.4599 0.0319 0.2368 0.0330 15.4875 18.4264 7.1049 16.3392 9.0231 3.0543 11.0432 8.9945 7.4034 1.2260 2.6914 9.1949 5.7685 6.5971 0.0627 1.4647 0.2585 6.4760 2.7111 4.8408 0.2124 1.8957 2.5403 7.6184 1.3154 5.8531 3.0364 2.0607 1.4264 18.0658 17.1945 2.4839 6.2439 2.1292 0.6005 18.4357 10.7273 11.8244 14.3183 8.5857 3.9559 28.7774 11.7562 9.1323 8.8450 16.0931 6.1141 1.9959 10.4442 71.0660 58.2143 183.9927 32.9020 50.0424 21.7680 11.0612 19.3819 29.1599 45.2226 22.9027 18.6132 47.7902 60.3309 53.8175 30.7784 42.3340 39.9414 56.8372 51.7852 6.6127 0.9843 34.7497 39.5399 14.9494</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="41">7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
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               <property>
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                        x3="-3.093794"
                        y3="1.991217"
                        z3="2.169656"/>
                  <atom elementType="H"
                        id="a35"
                        x3="3.879999"
                        y3="1.954555"
                        z3="1.410305"/>
                  <atom elementType="H"
                        id="a36"
                        x3="4.287328"
                        y3="0.230885"
                        z3="1.732584"/>
                  <atom elementType="H"
                        id="a37"
                        x3="5.245456"
                        y3="1.163938"
                        z3="0.546003"/>
                  <atom elementType="H"
                        id="a38"
                        x3="2.766011"
                        y3="1.060479"
                        z3="-2.1277"/>
                  <atom elementType="H"
                        id="a39"
                        x3="2.872093"
                        y3="2.465046"
                        z3="-1.008131"/>
                  <atom elementType="H"
                        id="a40"
                        x3="4.36436"
                        y3="1.659099"
                        z3="-1.615885"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-3.350051"
                        y3="3.475264"
                        z3="0.153453"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a9 a29" order="S"/>
                  <bond atomRefs2="a9 a30" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a31" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a14 a35" 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"/>
                  <bond atomRefs2="a16 a41" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">194.16719999999992</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C15H25N/c1-5-15(6-2,12-13-16(3)4)14-10-8-7-9-11-14/h7-11H,5-6,12-13H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,14,15,4,5,16,12,13,10,11,3,7,6,2,1/E:(1,2)(3,4)(5,6)(8,9)(10,11)/CRV:7.3,8.3,9.3,10.3,11.3,14.3/rA:41NCCCCC3CCCC3C3C3C3CCC3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s1s3;s4;s5;s6;s6;s10;s11;s1;s1;s12s13;s3;s3;s4;s4;s5;s5;s7;s7;s8;s8;s8;s9;s9;s9;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
