<?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-KIMIK2067</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000289901</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">13-Apr-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="-1.63647"
                        y3="-0.4930"
                        z3="0.39033"/>
                  <atom elementType="C"
                        id="a2"
                        x3="-3.05216"
                        y3="-0.46711"
                        z3="-0.08451"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-3.89785"
                        y3="-1.25751"
                        z3="0.93938"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-3.62142"
                        y3="0.96205"
                        z3="-0.26156"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-5.36706"
                        y3="-1.30738"
                        z3="0.50355"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-5.09175"
                        y3="0.90854"
                        z3="-0.69464"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-5.93871"
                        y3="0.10292"
                        z3="0.30085"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.65786"
                        y3="-0.02322"
                        z3="-0.63716"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.75932"
                        y3="-0.09131"
                        z3="-0.04586"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.81632"
                        y3="0.26721"
                        z3="-1.1005"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.19729"
                        y3="0.22438"
                        z3="-0.50354"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.79365"
                        y3="1.39595"
                        z3="-0.0127"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.89557"
                        y3="-0.99108"
                        z3="-0.42756"/>
                  <atom elementType="C"
                        id="a14"
                        x3="5.07528"
                        y3="1.35092"
                        z3="0.54276"/>
                  <atom elementType="C"
                        id="a15"
                        x3="5.17626"
                        y3="-1.03049"
                        z3="0.12908"/>
                  <atom elementType="C"
                        id="a16"
                        x3="5.76974"
                        y3="0.13942"
                        z3="0.61446"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-3.09352"
                        y3="-0.99726"
                        z3="-1.07078"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-3.8151"
                        y3="-0.79948"
                        z3="1.94227"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-3.4900"
                        y3="-2.28183"
                        z3="1.04081"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-3.02892"
                        y3="1.5190"
                        z3="-1.00899"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-3.53118"
                        y3="1.52621"
                        z3="0.68488"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-5.9630"
                        y3="-1.85067"
                        z3="1.26058"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-5.46173"
                        y3="-1.8891"
                        z3="-0.43353"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-5.16978"
                        y3="0.45777"
                        z3="-1.70278"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-5.49347"
                        y3="1.93489"
                        z3="-0.78661"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-6.98286"
                        y3="0.03946"
                        z3="-0.05694"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-5.97833"
                        y3="0.6325"
                        z3="1.27195"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-1.53553"
                        y3="0.05659"
                        z3="1.24924"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-0.87003"
                        y3="1.00333"
                        z3="-1.00668"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-0.73508"
                        y3="-0.70167"
                        z3="-1.51599"/>
                  <atom elementType="H"
                        id="a31"
                        x3="0.94896"
                        y3="-1.11025"
                        z3="0.35135"/>
                  <atom elementType="H"
                        id="a32"
                        x3="0.85062"
                        y3="0.58697"
                        z3="0.82419"/>
                  <atom elementType="H"
                        id="a33"
                        x3="1.74819"
                        y3="-0.43232"
                        z3="-1.95895"/>
                  <atom elementType="H"
                        id="a34"
                        x3="1.60713"
                        y3="1.26993"
                        z3="-1.5246"/>
                  <atom elementType="H"
                        id="a35"
                        x3="3.25843"
                        y3="2.34147"
                        z3="-0.06235"/>
                  <atom elementType="H"
                        id="a36"
                        x3="3.43736"
                        y3="-1.90502"
                        z3="-0.80006"/>
                  <atom elementType="H"
                        id="a37"
                        x3="5.53364"
                        y3="2.26299"
                        z3="0.92104"/>
                  <atom elementType="H"
                        id="a38"
                        x3="5.7135"
                        y3="-1.97574"
                        z3="0.18532"/>
                  <atom elementType="H"
                        id="a39"
                        x3="6.76706"
                        y3="0.10654"
                        z3="1.04644"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a28" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a23" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a24" order="S"/>
                  <bond atomRefs2="a6 a25" order="S"/>
                  <bond atomRefs2="a7 a27" order="S"/>
                  <bond atomRefs2="a7 a26" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a30" order="S"/>
                  <bond atomRefs2="a8 a29" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a31" order="S"/>
                  <bond atomRefs2="a9 a32" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a33" order="S"/>
                  <bond atomRefs2="a10 a34" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a35" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a36" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a37" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a38" order="S"/>
                  <bond atomRefs2="a16 a39" order="S"/>
               </bondArray>
               <formula concise="C15H23N"/>
               <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/C15H23N/c1-3-8-14(9-4-1)10-7-13-16-15-11-5-2-6-12-15/h1,3-4,8-9,15-16H,2,5-7,10-13H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,7,14,15,5,6,9,12,13,10,3,4,8,11,2,1/E:(3,4)(5,6)(8,9)(11,12)/CRV:1.3,3.3,4.3,8.3,9.3,14.3/rA:39NCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s3;s4;s5s6;s1;s8;s9;s10;s11;s11;s12;s13;s14s15;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s1;s8;s8;s9;s9;s10;s10;s12;s13;s14;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-29965.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=000289901.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">000289901</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="39">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="39">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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="39">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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="39">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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="39">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="40">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="40">1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="40">2 8 28 3 4 17 5 18 19 6 20 21 7 22 23 7 24 25 26 27 9 29 30 10 31 32 11 33 34 12 13 14 35 15 36 16 37 16 38 39</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="40">1.4934 1.4947 1.0247 1.5454 1.5485 1.1205 1.5333 1.1056 1.1072 1.5337 1.1045 1.1055 1.5352 1.1061 1.107 1.5354 1.1071 1.106 1.1056 1.1068 1.5371 1.1115 1.1129 1.5356 1.1099 1.107 1.5051 1.1095 1.1086 1.4033 1.4038 1.3976 1.0876 1.397 1.0881 1.3983 1.0886 1.3988 1.0887 1.0873</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="40">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">2 2 8 1 1 1 3 3 4 2 2 2 5 5 18 2 2 2 6 6 20 3 3 3 7 7 22 4 4 4 7 7 24 5 5 5 6 6 26 1 1 1 9 9 29 8 8 8 10 10 31 9 9 9 11 11 33 10 10 12 11 11 14 11 11 15 12 12 16 13 13 16 14 14 15</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 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="75">8 28 28 3 4 17 4 17 17 5 18 19 18 19 19 6 20 21 20 21 21 7 22 23 22 23 23 7 24 25 24 25 25 6 26 27 26 27 27 9 29 30 29 30 30 10 31 32 31 32 32 11 33 34 33 34 34 12 13 13 14 35 35 15 36 36 16 37 37 16 38 38 15 39 39</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="75">113.3676 110.524 110.0686 107.4108 113.6302 107.8577 110.2803 108.7225 108.8122 110.6507 110.3734 109.408 110.0606 110.4211 105.8184 110.6406 110.2153 110.0652 109.9247 109.7431 106.1545 111.3738 109.7368 109.8547 109.9364 109.8236 105.9725 111.35 109.8107 109.8349 109.7489 109.9058 106.0523 111.2367 109.9791 109.6953 109.9551 109.7277 106.117 108.9823 113.194 107.8061 110.1702 109.9218 106.6942 111.1055 109.6249 110.5639 110.029 109.8754 105.4942 110.6417 109.9949 110.1214 110.2 110.524 105.2295 120.3254 120.1657 119.5081 120.1222 120.0473 119.8304 120.1325 119.9494 119.9179 120.2497 119.8173 119.9331 120.2414 119.8324 119.9262 119.7458 120.14 120.1142</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="114">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="114">8 8 8 28 28 28 2 2 2 28 28 28 1 1 1 4 4 4 17 17 17 1 1 1 3 3 3 17 17 17 2 2 2 18 18 18 19 19 19 2 2 2 20 20 20 21 21 21 3 3 3 22 22 22 23 23 23 4 4 4 24 24 24 25 25 25 1 1 1 29 29 29 30 30 30 8 8 8 31 31 31 32 32 32 9 9 33 33 34 34 10 10 13 13 10 10 12 12 11 11 35 35 11 11 36 36 12 12 37 37 13 13 38 38</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="114">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 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 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="114">2 2 2 2 2 2 8 8 8 8 8 8 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 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="114">3 4 17 3 4 17 9 29 30 9 29 30 5 18 19 5 18 19 5 18 19 6 20 21 6 20 21 6 20 21 7 22 23 7 22 23 7 22 23 7 24 25 7 24 25 7 24 25 6 26 27 6 26 27 6 26 27 5 26 27 5 26 27 5 26 27 10 31 32 10 31 32 10 31 32 11 33 34 11 33 34 11 33 34 12 13 12 13 12 13 14 35 14 35 15 36 15 36 16 37 16 37 16 38 16 38 15 39 15 39 14 39 14 39</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="114">167.6949 -70.0492 50.665 -68.1877 54.0682 174.7824 -179.9829 57.0546 -60.7118 55.6523 -67.3102 174.9234 -178.6026 59.325 -56.7239 57.0841 -64.9883 178.9628 -62.1399 175.7877 59.7388 -177.6957 60.5167 -56.2367 -57.041 -178.8286 64.4179 62.1284 -59.6592 -176.4127 -56.4102 -178.377 65.4948 65.8455 -56.1213 -172.2496 -177.6918 60.3414 -55.7869 56.273 -65.4915 178.2524 178.2313 56.4669 -59.7893 -65.3759 172.8597 56.6035 55.3609 177.4257 -66.2233 177.2121 -60.7232 55.6278 -66.562 55.5027 171.8537 -55.3104 -177.389 66.2551 66.49 -55.5887 -171.9446 -177.2487 60.6727 -55.6832 175.1604 53.3309 -62.5619 -60.0849 178.0856 62.1929 57.2147 -64.6148 179.4924 178.8562 -59.1569 56.3752 -59.5502 62.4367 177.9688 56.18 178.1669 -66.301 -94.9167 84.7474 143.2168 -37.1191 27.329 -153.0069 179.8943 -0.0101 0.228 -179.6763 -179.8732 -0.0654 -0.2063 179.6014 -0.0868 179.9327 179.8178 -0.1627 0.0432 -179.9843 -179.7646 0.2078 -0.0776 179.9627 179.9028 -0.0568 0.0994 -179.9409 -179.873 0.0866</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="114">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">234</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">234</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">39</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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= 10153 NPrTT= 50491 LenC2= 8595 LenP2D= 27543.</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= 206 RedAO= T EigKep= 1.05D-03 NBF= 206</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206</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 234</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="111">0.00272 0.00326 0.00373 0.00438 0.00494 0.00561 0.00585 0.00726 0.01512 0.01765 0.01812 0.01886 0.02054 0.02079 0.02087 0.02105 0.02108 0.02114 0.02117 0.02120 0.03523 0.03664 0.03761 0.03857 0.04106 0.04127 0.04387 0.04587 0.04767 0.04816 0.04830 0.05266 0.05318 0.05473 0.05496 0.05593 0.06068 0.06644 0.08020 0.08057 0.08132 0.08150 0.08211 0.08249 0.08349 0.08583 0.08949 0.09177 0.11998 0.12096 0.12158 0.12219 0.12635 0.12927 0.14027 0.15968 0.15999 0.15999 0.16000 0.16004 0.16308 0.17671 0.20741 0.21279 0.21853 0.21995 0.22036 0.22426 0.22896 0.23472 0.25171 0.26810 0.27014 0.27763 0.28294 0.28623 0.28726 0.28874 0.29563 0.31571 0.31895 0.32271 0.32348 0.32556 0.32655 0.32735 0.32805 0.32885 0.32916 0.32918 0.32940 0.32996 0.33022 0.33060 0.33063 0.33089 0.33194 0.33235 0.34966 0.34982 0.35041 0.35082 0.35172 0.36164 0.41608 0.41654 0.43257 0.45218 0.45799 0.45897 0.47172</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.30499255D-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">0.00087146 0.00000035</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000018 0.00000004</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="229">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 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 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="229">2.80365 2.79223 1.94802 2.92296 2.94507 2.10119 2.92412 2.10167 2.08958 2.92623 2.09316 2.10091 2.92453 2.09266 2.09767 2.92336 2.09822 2.09306 2.09284 2.09771 2.91449 2.11621 2.09635 2.93622 2.09003 2.09707 2.87559 2.09455 2.09389 2.68136 2.68251 2.67161 2.07407 2.66986 2.07409 2.67207 2.07154 2.67327 2.07152 2.07094 2.04498 1.94283 1.94903 1.90727 2.00499 1.86107 1.92177 1.88379 1.88032 1.95581 1.89736 1.89880 1.90611 1.93710 1.86610 1.95132 1.92209 1.89098 1.92249 1.90713 1.86759 1.94780 1.91866 1.90434 1.92569 1.90352 1.86165 1.93993 1.90667 1.92257 1.90477 1.92662 1.86144 1.93694 1.92469 1.90517 1.92564 1.90448 1.86533 1.93259 1.98872 1.87816 1.89705 1.90769 1.85694 1.96410 1.90021 1.91404 1.92162 1.90206 1.85888 1.96238 1.89303 1.90027 1.92038 1.92056 1.86436 2.11224 2.10599 2.06444 2.11174 2.08170 2.08974 2.11160 2.08199 2.08959 2.09651 2.09260 2.09406 2.09690 2.09277 2.09351 2.08518 2.09913 2.09887 2.97856 -1.13499 0.94667 -1.03173 1.13791 -3.06362 -2.98332 1.15505 -0.89935 1.02986 -1.11495 3.11383 -3.10981 1.06492 -0.96129 0.95574 -1.15271 3.10427 -1.09242 3.08232 1.05611 -3.12654 1.01331 -1.02389 -0.96457 -3.10791 1.13807 1.08574 -1.05759 -3.09480 -0.96505 -3.10761 1.13972 1.13833 -1.00423 -3.04008 -3.09181 1.04882 -0.98703 0.97841 -1.12447 3.11951 3.12152 1.01864 -1.02057 -1.11478 3.06552 1.02632 0.95828 3.09755 -1.14138 3.09682 -1.04710 0.99716 -1.14698 0.99229 3.03654 -0.96516 -3.10388 1.13491 1.13884 -0.99988 -3.04427 -3.10392 1.04054 -1.00385 -3.13887 1.00893 -1.01862 -0.94176 -3.07714 1.17849 1.07821 -1.05717 -3.08472 -3.13347 -1.00581 1.01677 -1.01021 1.11745 3.14003 1.02265 -3.13287 -1.11029 -1.64758 1.45881 2.52355 -0.65324 0.47383 -2.70295 3.10470 -0.04157 -0.00251 3.13440 -3.10547 0.04023 0.00187 -3.13562 0.00118 3.13803 -3.13571 0.00114 0.00010 -3.13768 3.13757 -0.00021 0.00085 3.13818 -3.13600 0.00133 -0.00148 -3.13882 3.13630 -0.00103</array>
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                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000021 0.000004 0.003046 0.000871</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-3.930936e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="40">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="40">1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="40">2 8 28 3 4 17 5 18 19 6 20 21 7 22 23 7 24 25 26 27 9 29 30 10 31 32 11 33 34 12 13 14 35 15 36 16 37 16 38 39</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="40">1.4836 1.4776 1.0309 1.5468 1.5585 1.1119 1.5474 1.1122 1.1058 1.5485 1.1077 1.1118 1.5476 1.1074 1.11 1.547 1.1103 1.1076 1.1075 1.1101 1.5423 1.1198 1.1093 1.5538 1.106 1.1097 1.5217 1.1084 1.108 1.4189 1.4195 1.4138 1.0975 1.4128 1.0976 1.414 1.0962 1.4146 1.0962 1.0959</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="40">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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">2 2 8 1 1 1 3 3 4 2 2 2 5 5 18 2 2 2 6 6 20 3 3 3 7 7 22 4 4 4 7 7 24 5 5 5 6 6 26 1 1 1 9 9 29 8 8 8 10 10 31 9 9 9 11 11 33 10 10 12 11 11 14 11 11 15 12 12 16 13 13 16 14 14 15</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 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="75">8 28 28 3 4 17 4 17 17 5 18 19 18 19 19 6 20 21 20 21 21 7 22 23 22 23 23 7 24 25 24 25 25 6 26 27 26 27 27 9 29 30 29 30 30 10 31 32 31 32 32 11 33 34 33 34 34 12 13 13 14 35 35 15 36 36 16 37 37 16 38 38 15 39 39</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="75">117.1684 111.3159 111.6713 109.2785 114.8772 106.6316 110.1094 107.9334 107.7343 112.0597 108.7108 108.7931 109.2121 110.9879 106.9198 111.8025 110.1276 108.3449 110.1505 109.2705 107.0051 111.6005 109.931 109.1109 110.3337 109.0634 106.6646 111.1495 109.2441 110.1554 109.1356 110.3874 106.6526 110.9784 110.2768 109.1581 110.3308 109.1186 106.8754 110.7291 113.9452 107.6104 108.6928 109.3026 106.3947 112.5344 108.8738 109.6666 110.1007 108.98 106.5058 112.4363 108.4626 108.8774 110.0299 110.0402 106.8199 121.0222 120.6646 118.2835 120.9939 119.2724 119.7332 120.9858 119.289 119.7248 120.1214 119.8971 119.9809 120.1433 119.9067 119.9496 119.4718 120.2714 120.2563</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="113">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="113">8 8 8 28 28 28 2 2 2 28 28 28 1 1 1 4 4 4 17 17 17 1 1 1 3 3 3 17 17 17 2 2 2 18 18 18 19 19 19 2 2 2 20 20 20 21 21 21 3 3 3 22 22 22 23 23 23 4 4 4 24 24 24 25 25 25 1 1 1 29 29 29 30 30 30 8 8 8 31 31 31 32 32 32 9 9 33 33 34 34 10 10 13 13 10 10 12 12 11 11 35 35 11 11 36 36 12 12 37 37 13 13 38</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="113">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 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 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="113">2 2 2 2 2 2 8 8 8 8 8 8 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 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="113">3 4 17 3 4 17 9 29 30 9 29 30 5 18 19 5 18 19 5 18 19 6 20 21 6 20 21 6 20 21 7 22 23 7 22 23 7 22 23 7 24 25 7 24 25 7 24 25 6 26 27 6 26 27 6 26 27 5 26 27 5 26 27 5 26 27 10 31 32 10 31 32 10 31 32 11 33 34 11 33 34 11 33 34 12 13 12 13 12 13 14 35 14 35 15 36 15 36 16 37 16 37 16 38 16 38 15 39 15 39 14 39 14</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="113">170.6588 -65.0303 54.2401 -59.1137 65.1972 -175.5323 -170.9318 66.1795 -51.5292 59.0066 -63.8821 178.4092 -178.1792 61.0155 -55.0776 54.7599 -66.0454 177.8616 -62.5909 176.6038 60.5107 -179.1374 58.0586 -58.6647 -55.2659 -178.0699 65.2068 62.2083 -60.5956 -177.3189 -55.2935 -178.053 65.3013 65.2213 -57.5383 -174.184 -177.1475 60.093 -56.5527 56.059 -64.4274 178.7349 178.8499 58.3635 -58.4742 -63.8721 175.6414 58.8038 54.9054 177.4765 -65.3963 177.4345 -59.9944 57.1328 -65.7172 56.854 173.9812 -55.2995 -177.8394 65.0256 65.251 -57.2888 -174.4239 -177.8415 59.6187 -57.5164 -179.8441 57.8074 -58.3626 -53.9588 -176.3073 67.5227 61.7769 -60.5716 -176.7416 -179.5347 -57.6287 58.2565 -57.881 64.025 179.9102 58.5936 -179.5004 -63.6152 -94.3995 83.5839 144.589 -37.4276 27.1487 -154.8679 177.8865 -2.3818 -0.1438 179.5879 -177.9304 2.3048 0.1072 -179.6576 0.0674 179.7959 -179.6631 0.0654 0.006 -179.7761 179.7697 -0.0123 0.0487 179.8046 -179.6796 0.0764 -0.0849 -179.8409 179.697</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="113">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-1.63647"
                                 y3="-0.492996"
                                 z3="0.390327">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-3.052163"
                                 y3="-0.467107"
                                 z3="-0.084512">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-3.897848"
                                 y3="-1.257508"
                                 z3="0.939376">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-3.621422"
                                 y3="0.962053"
                                 z3="-0.261557">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-5.367064"
                                 y3="-1.307378"
                                 z3="0.503552">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-5.091748"
                                 y3="0.908539"
                                 z3="-0.694635">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-5.938713"
                                 y3="0.102919"
                                 z3="0.300846">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.65786"
                                 y3="-0.023215"
                                 z3="-0.637159">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.759317"
                                 y3="-0.09131"
                                 z3="-0.045855">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.816322"
                                 y3="0.267206"
                                 z3="-1.100497">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.197288"
                                 y3="0.224377"
                                 z3="-0.503535">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.793646"
                                 y3="1.395952"
                                 z3="-0.012702">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.895572"
                                 y3="-0.991082"
                                 z3="-0.427559">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="5.07528"
                                 y3="1.350915"
                                 z3="0.542759">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="5.176256"
                                 y3="-1.030495"
                                 z3="0.129075">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="5.769742"
                                 y3="0.139424"
                                 z3="0.614459">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-3.093522"
                                 y3="-0.997258"
                                 z3="-1.070781">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-3.815099"
                                 y3="-0.799482"
                                 z3="1.942267">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-3.4900"
                                 y3="-2.281827"
                                 z3="1.04081">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.028916"
                                 y3="1.518997"
                                 z3="-1.008993">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.531177"
                                 y3="1.526211"
                                 z3="0.684883">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-5.962996"
                                 y3="-1.850665"
                                 z3="1.260575">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-5.461728"
                                 y3="-1.889101"
                                 z3="-0.433526">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-5.169778"
                                 y3="0.457773"
                                 z3="-1.702778">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-5.493469"
                                 y3="1.934892"
                                 z3="-0.78661">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-6.982862"
                                 y3="0.039459"
                                 z3="-0.056939">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-5.978326"
                                 y3="0.632499"
                                 z3="1.271953">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.535529"
                                 y3="0.056593"
                                 z3="1.249243">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-0.87003"
                                 y3="1.003331"
                                 z3="-1.006678">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.735081"
                                 y3="-0.701673"
                                 z3="-1.515988">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.94896"
                                 y3="-1.110253"
                                 z3="0.351347">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="0.850615"
                                 y3="0.586969"
                                 z3="0.824191">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="1.748191"
                                 y3="-0.432316"
                                 z3="-1.958948">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="1.60713"
                                 y3="1.269926"
                                 z3="-1.5246">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="3.258434"
                                 y3="2.34147"
                                 z3="-0.062345">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="3.437359"
                                 y3="-1.905021"
                                 z3="-0.800056">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="5.533635"
                                 y3="2.26299"
                                 z3="0.921041">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="5.713496"
                                 y3="-1.975744"
                                 z3="0.185316">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="6.76706"
                                 y3="0.106539"
                                 z3="1.046436">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a28" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a6 a25" order="S"/>
                           <bond atomRefs2="a7 a27" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a30" order="S"/>
                           <bond atomRefs2="a8 a29" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a31" order="S"/>
                           <bond atomRefs2="a9 a32" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a33" order="S"/>
                           <bond atomRefs2="a10 a34" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a35" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a37" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a38" order="S"/>
                           <bond atomRefs2="a16 a39" order="S"/>
                        </bondArray>
                        <formula concise="C15H23N"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">194.16719999999992</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H23N/c1-3-8-14(9-4-1)10-7-13-16-15-11-5-2-6-12-15/h1,3-4,8-9,15-16H,2,5-7,10-13H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,7,14,15,5,6,9,12,13,10,3,4,8,11,2,1/E:(3,4)(5,6)(8,9)(11,12)/CRV:1.3,3.3,4.3,8.3,9.3,14.3/rA:39NCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s3;s4;s5s6;s1;s8;s9;s10;s11;s11;s12;s13;s14s15;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s1;s8;s8;s9;s9;s10;s10;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="780">0.000000 1.493429 0.000000 2.449442 1.545401 0.000000 2.546008 1.548515 2.538721 0.000000 3.820127 2.531924 1.533305 2.963608 0.000000 3.883348 2.534671 2.964313 1.533714 2.534115 0.000000 4.344239 2.967423 2.534485 2.534610 1.535191 1.535368 0.000000 1.494690 2.497027 3.808735 3.145557 5.012674 4.531096 5.364995 0.000000 2.468077 3.830156 4.901008 4.510762 6.270025 5.971229 6.709809 1.537097 0.000000 3.836957 5.027284 6.256003 5.545782 7.526840 6.949638 7.882342 2.533891 1.535599 0.000000 4.967779 6.301537 7.390462 6.862764 8.758346 8.319418 9.172148 3.865401 2.500566 1.505080 0.000000 5.763395 7.095157 8.191849 7.431920 9.565204 8.924843 9.822884 4.713798 3.379379 2.523326 1.403263 0.000000 5.614313 6.975905 7.916874 7.768365 9.314689 9.189767 9.921722 4.659876 3.285024 2.521788 1.403821 2.424959 0.000000 6.962100 8.351886 9.352978 8.742469 10.775463 10.251600 11.087112 6.012432 4.588466 3.807299 2.427071 1.397552 2.796100 0.000000 6.838888 8.250449 9.113039 9.028952 10.553601 10.481901 11.173928 5.969810 4.519073 3.805921 2.427182 2.796311 1.396978 2.419183 0.000000 7.436543 8.870313 9.773397 9.467739 11.230939 10.967098 11.712711 6.550349 5.059013 4.311256 2.806180 2.424283 2.424120 1.398259 1.398761 0.000000 2.124174 1.120490 2.180688 2.184587 2.782749 2.786836 3.344677 2.658804 4.088470 5.070140 6.433386 7.367501 7.018633 8.651402 8.356434 9.093378 0.000000 2.692374 2.190976 1.105634 2.827960 2.176340 3.391227 2.831665 4.150203 5.037799 6.489155 7.496920 8.156889 8.068905 9.253198 9.175265 9.721821 3.104553 0.000000 2.656806 2.179738 1.107185 3.498026 2.182101 3.969358 3.497250 3.992233 4.902642 6.264169 7.306564 8.227238 7.639948 9.317129 8.803470 9.580556 2.503224 1.765123 0.000000 2.818709 2.190848 3.501452 1.104496 3.967761 2.174110 3.491114 2.852821 4.227462 5.005166 6.379431 6.896020 7.388308 8.253131 8.667177 9.052911 2.517843 3.834497 4.342874 0.000000 2.784578 2.189689 2.819274 1.105517 3.381211 2.172549 2.823026 3.521998 4.643134 5.776541 6.955527 7.359118 7.920284 8.609415 9.092033 9.404001 3.105124 2.659036 3.824857 1.766786 0.000000 4.617296 3.492340 2.172519 3.963740 1.106065 3.492152 2.176731 5.923296 7.070473 8.401061 9.556604 10.361169 10.038926 11.515594 11.226571 11.917846 3.794391 2.486594 2.519902 5.011426 4.201007 0.000000 4.154569 2.819553 2.174739 3.397849 1.107013 2.834052 2.175996 5.157533 6.487198 7.620008 8.913487 9.830087 9.400295 11.067040 10.687396 11.461200 2.609574 3.089183 2.493113 4.226685 4.079488 1.767123 0.000000 4.215367 2.821078 3.397201 2.174586 2.832414 1.107082 2.175245 4.660933 6.180700 7.014603 8.455794 9.169488 9.268545 10.526222 10.611835 11.186779 2.612924 4.086832 4.225439 2.488137 3.086665 3.839211 2.684037 0.000000 4.707044 3.496071 3.964398 2.174087 3.491821 1.106002 2.176448 5.219160 6.614495 7.504182 8.862012 9.334875 9.840952 10.668023 11.111932 11.491154 3.799737 4.211947 5.013389 2.509272 2.486544 4.329187 3.840390 1.768055 0.000000 5.391425 3.963302 3.491716 3.491751 2.176907 2.176756 1.105570 6.351869 7.743291 8.863776 10.191619 10.861637 10.933421 12.144066 12.207520 12.770657 4.150858 3.838668 4.335148 4.327716 3.830778 2.519631 2.484957 2.484159 2.518606 0.000000 4.571183 3.407574 2.830393 2.831123 2.174213 2.174784 1.106830 5.690521 6.903358 8.155887 9.354721 9.885577 10.149789 11.100903 11.335626 11.776779 4.057906 2.679448 3.839074 3.832442 2.670564 2.483237 3.087717 3.087605 2.483746 1.768260 0.000000 1.024682 2.086467 2.720924 2.730078 4.134868 4.141397 4.504401 2.082111 2.639218 4.098846 5.049746 5.637951 5.779805 6.773270 6.890907 7.333266 2.986713 2.531716 3.054768 3.077086 2.541828 4.820812 4.693876 4.699270 4.830941 5.601771 4.480026 0.000000 2.185875 2.788240 4.250435 2.850801 5.276693 4.234296 5.311488 1.111466 2.185450 2.786964 4.171690 4.784560 5.198464 6.153721 6.479503 6.889194 2.991719 4.540908 4.674261 2.219618 3.196324 6.262909 5.456955 4.389763 4.721485 6.260812 5.605744 2.535425 0.000000 2.118982 2.733681 4.042383 3.559852 5.089272 4.716773 5.570102 1.112928 2.183360 2.760619 4.164872 5.212415 4.765646 6.497065 6.144775 6.896301 2.418227 4.632020 4.077215 3.232661 4.198268 6.029973 4.992284 4.587564 5.488691 6.458550 6.086399 2.976943 1.784558 0.000000 2.658378 4.075855 4.884569 5.055541 6.320932 6.454437 6.993881 2.177307 1.109945 2.181183 2.750825 3.808652 3.050151 4.808378 4.233887 4.987069 4.286826 5.032282 4.642447 4.958526 5.209013 7.010709 6.505348 6.642070 7.216145 8.025107 7.202221 2.887981 3.101644 2.547523 0.000000 2.745934 4.143488 5.095416 4.617213 6.507756 6.141817 6.826651 2.187091 1.106968 2.176985 2.720515 3.164850 3.650875 4.302396 4.670176 4.943895 4.653699 4.994119 5.207480 4.390900 4.483490 7.249675 6.896263 6.530497 6.682737 7.901868 6.843756 2.481058 2.546774 3.106681 1.764601 0.000000 4.120522 5.153457 6.399920 5.801564 7.580006 7.083865 8.030046 2.775531 2.180386 1.109464 2.156236 3.363677 2.696037 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8.906646 8.971093 9.721358 10.626111 9.969321 5.725135 5.201423 4.401120 2.854735 3.942009 2.522931 3.735638 4.313805 0.000000 7.699839 9.065346 10.067130 9.322341 11.478112 10.832530 11.690394 6.781543 5.410335 4.678481 3.412313 2.156662 3.884708 1.088608 3.406167 2.158535 9.435275 9.890423 10.104241 8.808850 9.097771 12.215153 11.831007 11.167197 11.163366 12.750029 11.632149 7.412758 6.805128 7.350179 5.720364 4.974847 5.467046 4.731255 2.479868 4.972812 0.000000 7.500838 8.898627 9.667596 9.796481 11.105260 11.218142 11.836729 6.714388 5.305509 4.676762 3.412675 3.885019 2.156391 3.406133 1.088708 2.158996 8.949792 9.760358 9.248237 9.490488 9.898345 11.726564 11.192681 11.310728 11.909399 12.857575 12.028400 7.603335 7.323835 6.789833 4.845353 5.533830 4.764838 5.506399 4.972625 2.481282 4.305869 0.000000 8.450399 9.900770 10.752318 10.505394 12.228281 12.012737 12.727631 7.614510 6.109437 5.398606 3.893529 3.409626 3.409234 2.159695 2.159874 1.087349 10.145544 10.658587 10.531458 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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.9141289 0.1396769 0.1355497</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="55">-9.89644 -9.89484 -9.89385 -9.89342 -9.89163 -9.88709 -9.88438 -9.88214 -9.88167 -9.88118 -9.87729 -0.81363 -0.77914 -0.74015 -0.71549 -0.67205 -0.67049 -0.66354 -0.63961 -0.59009 -0.54300 -0.54203 -0.53115 -0.52969 -0.51345 -0.49117 -0.45679 -0.43052 -0.42122 -0.40857 -0.39936 -0.39265 -0.38676 -0.38258 -0.37326 -0.36993 -0.35597 -0.35170 -0.34122 -0.33225 -0.32456 -0.31752 -0.30897 -0.30520 -0.29566 -0.29327 -0.29306 -0.28141 -0.27906 -0.27082 -0.25756 -0.25104 -0.22170 -0.21128 -0.15847</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="146">-0.02900 -0.02601 0.07303 0.09043 0.09227 0.09641 0.10033 0.10548 0.10848 0.11657 0.12364 0.12515 0.13576 0.13916 0.14338 0.14607 0.14785 0.15424 0.16290 0.16784 0.17204 0.17812 0.18220 0.18950 0.19282 0.19837 0.19958 0.20255 0.20982 0.21684 0.22100 0.22475 0.22836 0.23557 0.23777 0.24457 0.24951 0.26191 0.26540 0.27204 0.28371 0.28942 0.29752 0.30119 0.30581 0.31434 0.31589 0.32096 0.33286 0.33505 0.34512 0.35402 0.35769 0.36455 0.36706 0.37796 0.38267 0.38679 0.39134 0.39668 0.40777 0.41569 0.41924 0.42800 0.44170 0.44705 0.44902 0.46017 0.47038 0.47700 0.48835 0.50376 0.50560 0.50808 0.52622 0.53118 0.55172 0.55484 0.58969 0.61146 0.62171 0.64496 0.65916 0.66913 0.67808 0.70078 0.72580 0.74932 0.77103 0.78734 0.80793 0.83279 0.86901 0.88084 0.91090 0.92492 0.93166 0.94453 0.95847 0.96601 0.97877 0.99634 1.00702 1.02088 1.03568 1.04097 1.05907 1.06302 1.08106 1.10104 1.11529 1.11679 1.12089 1.14859 1.16772 1.16864 1.18121 1.19348 1.21581 1.23584 1.23932 1.26527 1.29379 1.32785 1.35016 1.41828 1.43364 1.45579 1.50606 1.65275 22.33827 22.47644 22.53064 22.56489 22.56995 22.60321 22.61198 22.64687 22.67724 22.68110 22.68449 22.69256 22.69563 22.70010 22.80269 31.56504</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="206">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="206">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
                     <array dataType="xsd:double" dictRef="cc:eigenvalues" size="206">-13.96683 -9.91478 -9.90924 -9.90353 -9.89657 -9.89644 -9.89484 -9.89385 -9.89342 -9.89163 -9.88709 -9.88438 -9.88214 -9.88167 -9.88118 -9.87729 -0.81363 -0.77914 -0.74015 -0.71549 -0.67205 -0.67049 -0.66354 -0.63961 -0.59009 -0.54300 -0.54203 -0.53115 -0.52969 -0.51345 -0.49117 -0.45679 -0.43052 -0.42122 -0.40857 -0.39936 -0.39265 -0.38676 -0.38258 -0.37326 -0.36993 -0.35597 -0.35170 -0.34122 -0.33225 -0.32456 -0.31752 -0.30897 -0.30520 -0.29566 -0.29327 -0.29306 -0.28141 -0.27906 -0.27082 -0.25756 -0.25104 -0.22170 -0.21128 -0.15847 -0.02900 -0.02601 0.07303 0.09043 0.09227 0.09641 0.10033 0.10548 0.10848 0.11657 0.12364 0.12515 0.13576 0.13916 0.14338 0.14607 0.14785 0.15424 0.16290 0.16784 0.17204 0.17812 0.18220 0.18950 0.19282 0.19837 0.19958 0.20255 0.20982 0.21684 0.22100 0.22475 0.22836 0.23557 0.23777 0.24457 0.24951 0.26191 0.26540 0.27204 0.28371 0.28942 0.29752 0.30119 0.30581 0.31434 0.31589 0.32096 0.33286 0.33505 0.34512 0.35402 0.35769 0.36455 0.36706 0.37796 0.38267 0.38679 0.39134 0.39668 0.40777 0.41569 0.41924 0.42800 0.44170 0.44705 0.44902 0.46017 0.47038 0.47700 0.48835 0.50376 0.50560 0.50808 0.52622 0.53118 0.55172 0.55484 0.58969 0.61146 0.62171 0.64496 0.65916 0.66913 0.67808 0.70078 0.72580 0.74932 0.77103 0.78734 0.80793 0.83279 0.86901 0.88084 0.91090 0.92492 0.93166 0.94453 0.95847 0.96601 0.97877 0.99634 1.00702 1.02088 1.03568 1.04097 1.05907 1.06302 1.08106 1.10104 1.11529 1.11679 1.12089 1.14859 1.16772 1.16864 1.18121 1.19348 1.21581 1.23584 1.23932 1.26527 1.29379 1.32785 1.35016 1.41828 1.43364 1.45579 1.50606 1.65275 22.33827 22.47644 22.53064 22.56489 22.56995 22.60321 22.61198 22.64687 22.67724 22.68110 22.68449 22.69256 22.69563 22.70010 22.80269 31.56504</array>
                     <matrix cols="206"
                             dataType="xsd:double"
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                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">39  H  1S</scalar>
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                  </module>
                  <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">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.8436 1.0081 -0.2492</array>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-96.4325 -95.9383 -99.3236</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-1.9989 2.9093 3.1864</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">0.7990 1.2931 -2.0921 -1.9989 2.9093 3.1864</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">62.0269 8.9347 7.6966 35.2931 -5.6103 29.8508 -0.3645 1.3589 1.3936 3.3587</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-9585.9917 -623.4499 -376.4641 -212.3026 240.7173 -183.3670 51.0471 21.5243 48.5030 -1671.0762 -1746.5918 -171.8580 55.9617 21.1380 -58.2081</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="-1.659121"
                                 y3="-0.322965"
                                 z3="0.418975">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-3.068152"
                                 y3="-0.436761"
                                 z3="-0.031387">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-3.900116"
                                 y3="-1.139754"
                                 z3="1.066847">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-3.739475"
                                 y3="0.911588"
                                 z3="-0.431509">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-5.375926"
                                 y3="-1.332927"
                                 z3="0.643702">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-5.211732"
                                 y3="0.713599"
                                 z3="-0.868643">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-6.032227"
                                 y3="0.008311"
                                 z3="0.237018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="-0.66662"
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.766527"
                                 y3="-0.020491"
                                 z3="-0.028061">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 z3="-1.043192">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="C"
                                 id="a11"
                                 x3="3.259268"
                                 y3="0.288413"
                                 z3="-0.502799">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 y3="1.365921"
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
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                                 id="a13"
                                 x3="3.932324"
                                 y3="-0.958215"
                                 z3="-0.592038">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="5.218323"
                                 y3="1.204532"
                                 z3="0.680762">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
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                                 y3="-1.125477"
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                           <atom elementType="C"
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                                 y3="-0.043418"
                                 z3="0.586209">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
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                                 x3="-3.063248"
                                 y3="-1.092299"
                                 z3="-0.929483">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
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                                 id="a18"
                                 x3="-3.86231"
                                 y3="-0.523924"
                                 z3="1.992166">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-3.426546"
                                 y3="-2.109849"
                                 z3="1.306336">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.162921"
                                 y3="1.398616"
                                 z3="-1.242241">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 id="a21"
                                 x3="-3.705814"
                                 y3="1.593221"
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a22"
                                 x3="-5.945793"
                                 y3="-1.806193"
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                              </property>
                           </atom>
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                                 id="a23"
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                           </atom>
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                                 id="a24"
                                 x3="-5.239662"
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                                 z3="-1.791776">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 x3="-5.668358"
                                 y3="1.689657"
                                 z3="-1.124741">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 y3="-0.161166"
                                 z3="-0.104367">
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                              </property>
                           </atom>
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                                 id="a27"
                                 x3="-6.08885"
                                 y3="0.670536"
                                 z3="1.126114">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 x3="-1.588391"
                                 y3="0.212947"
                                 z3="1.296727">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-0.812301"
                                 y3="1.186472"
                                 z3="-0.917048">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.782021"
                                 y3="-0.507411"
                                 z3="-1.479022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.935923"
                                 y3="-1.078549"
                                 z3="0.245896">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="0.871175"
                                 y3="0.567934"
                                 z3="0.906969">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="1.727696"
                                 y3="-0.138788"
                                 z3="-1.976318">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="1.656242"
                                 y3="1.507611"
                                 z3="-1.304522">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="3.419533"
                                 y3="2.338923"
                                 z3="0.211764">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="3.437101"
                                 y3="-1.801306"
                                 z3="-1.090624">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="5.715199"
                                 y3="2.050126"
                                 z3="1.170423">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="5.73286"
                                 y3="-2.094989"
                                 z3="-0.136051">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="6.882403"
                                 y3="-0.170367"
                                 z3="1.001941">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a28" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a6 a25" order="S"/>
                           <bond atomRefs2="a7 a27" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a29" order="S"/>
                           <bond atomRefs2="a8 a30" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a32" order="S"/>
                           <bond atomRefs2="a9 a31" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a33" order="S"/>
                           <bond atomRefs2="a10 a34" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a35" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a37" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a38" order="S"/>
                           <bond atomRefs2="a16 a39" order="S"/>
                        </bondArray>
                        <formula concise="C15H23N"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">194.16719999999992</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H23N/c1-3-8-14(9-4-1)10-7-13-16-15-11-5-2-6-12-15/h1,3-4,8-9,15-16H,2,5-7,10-13H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,7,14,15,5,6,9,12,13,10,3,4,8,11,2,1/E:(3,4)(5,6)(8,9)(11,12)/CRV:1.3,3.3,4.3,8.3,9.3,14.3/rA:39NCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s3;s4;s5s6;s1;s8;s9;s10;s11;s11;s12;s13;s14s15;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s1;s8;s8;s9;s9;s10;s10;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="780">0.000000 1.483626 0.000000 2.471627 1.546764 0.000000 2.564238 1.558466 2.545364 0.000000 3.858130 2.566063 1.547379 2.978573 0.000000 3.918351 2.572792 2.983518 1.548492 2.549984 0.000000 4.389409 3.009297 2.559798 2.553341 1.547593 1.546975 0.000000 1.477587 2.527122 3.843296 3.174270 5.080127 4.591742 5.428484 0.000000 2.484975 3.857209 4.922309 4.619047 6.316920 6.081534 6.803981 1.542282 0.000000 3.874981 5.094290 6.323479 5.637690 7.626781 7.064594 7.993347 2.574805 1.553779 0.000000 5.041229 6.386263 7.467277 7.026794 8.860574 8.489550 9.325109 3.929832 2.556277 1.521697 0.000000 5.837944 7.221087 8.266003 7.696371 9.695006 9.212556 10.047059 4.806429 3.450887 2.560158 1.418914 0.000000 5.717512 7.042223 8.008243 7.898001 9.397391 9.299743 10.045585 4.725777 3.349577 2.556159 1.419524 2.436626 0.000000 7.049894 8.477421 9.422880 9.031340 10.893951 10.555933 11.322664 6.113353 4.671359 3.862582 2.465357 1.413756 2.819803 0.000000 6.949750 8.324642 9.196600 9.203606 10.628796 10.631663 11.320824 6.049326 4.596270 3.859105 2.464983 2.819476 1.412827 2.443122 0.000000 7.542560 8.974474 9.849531 9.716629 11.326121 11.208764 11.913860 6.648012 5.146715 4.375234 2.854022 2.450403 2.450420 1.413997 1.414634 0.000000 2.093272 1.111904 2.165163 2.172745 2.807364 2.807303 3.374448 2.712843 4.077807 5.146069 6.485571 7.482154 7.004989 8.743726 8.337333 9.127695 0.000000 2.714656 2.175558 1.112156 2.819571 2.182630 3.396562 2.841189 4.152616 5.075519 6.537480 7.589573 8.222039 8.223323 9.336232 9.337065 9.851402 3.081815 0.000000 2.665362 2.171905 1.105761 3.499587 2.200630 3.986136 3.524147 4.022547 4.871129 6.313279 7.329716 8.212566 7.686550 9.279559 8.815848 9.556859 2.483200 1.781968 0.000000 2.825756 2.200854 3.509796 1.107655 3.989424 2.192362 3.514837 2.878242 4.350708 5.101984 6.559255 7.218719 7.504659 8.601212 8.842471 9.334455 2.512451 3.827100 4.344430 0.000000 2.803829 2.180701 2.809307 1.111754 3.375005 2.184065 2.822741 3.525429 4.778154 5.860862 7.149499 7.637560 8.119652 8.935678 9.351631 9.721989 3.084996 2.626222 3.811913 1.784148 0.000000 4.655488 3.521488 2.188365 3.982203 1.107386 3.513223 2.193714 5.983011 7.104839 8.490425 9.643653 10.449935 10.125971 11.589646 11.297261 11.985291 3.815905 2.502213 2.542554 5.035312 4.197071 0.000000 4.178812 2.847331 2.179744 3.396565 1.110041 2.830539 2.179314 5.233321 6.507103 7.720599 8.987622 9.946440 9.420029 11.154932 10.686425 11.497020 2.634590 3.094917 2.508760 4.232783 4.064834 1.778627 0.000000 4.228980 2.845978 3.390619 2.182665 2.827638 1.110331 2.179926 4.731516 6.260899 7.133402 8.598244 9.448810 9.310140 10.803192 10.681075 11.368442 2.625901 4.074454 4.213904 2.511650 3.098194 3.839320 2.655414 0.000000 4.744227 3.532442 3.991905 2.192385 3.514104 1.107602 2.194018 5.267963 6.747967 7.616448 9.058300 9.678978 9.973369 11.046040 11.304886 11.798829 3.816281 4.228103 5.037073 2.525020 2.515650 4.360537 3.839984 1.778894 0.000000 5.440587 4.014046 3.520030 3.516241 2.193059 2.193206 1.107484 6.429480 7.840221 8.987680 10.348778 11.102502 11.043984 12.390927 12.337827 12.967399 4.197428 3.850915 4.367749 4.359937 3.835692 2.538370 2.500057 2.504359 2.537142 0.000000 4.594517 3.419141 2.840989 2.829108 2.180561 2.179506 1.110062 5.709400 6.986117 8.228765 9.496666 10.083546 10.297028 11.328532 11.519006 11.998686 4.060459 2.671003 3.853683 3.834092 2.644351 2.504147 3.092169 3.092547 2.506345 1.781155 0.000000 1.030850 2.091818 2.688256 2.846412 4.142655 4.250657 4.573023 2.090663 2.712046 4.162120 5.171439 5.747590 5.951247 6.906084 7.076568 7.502912 2.972353 2.489443 2.962143 3.214236 2.666864 4.805500 4.691022 4.783724 4.968934 5.672183 4.526878 0.000000 2.186426 2.916872 4.345315 2.979875 5.441505 4.425036 5.474263 1.119848 2.177098 2.761657 4.189962 4.854329 5.216970 6.238729 6.524899 6.964995 3.203079 4.548795 4.758513 2.382471 3.224298 6.402481 5.663419 4.642528 4.886473 6.454546 5.681783 2.539855 0.000000 2.098980 2.706850 4.074779 3.443454 5.127514 4.635274 5.547560 1.109339 2.177241 2.829653 4.233008 5.315959 4.818196 6.602995 6.207432 6.986778 2.418281 4.640862 4.161675 3.059034 4.082574 6.085191 5.041775 4.509323 5.369256 6.447803 6.027995 2.978914 1.784929 0.000000 2.708342 4.064652 4.905607 5.126292 6.329486 6.499819 7.052408 2.169203 1.105998 2.195141 2.797688 3.860651 3.113684 4.872424 4.302715 5.059213 4.168342 5.136157 4.606436 5.015119 5.359493 7.026964 6.442488 6.608514 7.290962 8.067966 7.292565 3.023966 3.088534 2.500574 0.000000 2.726579 4.172316 5.070205 4.813285 6.535201 6.338436 6.958374 2.182225 1.109719 2.183413 2.787214 3.245660 3.734540 4.399332 4.772028 5.052617 4.648507 4.977518 5.079412 4.645758 4.713005 7.240235 6.898517 6.696797 6.939135 8.040484 6.964229 2.515430 2.558069 3.095541 1.775420 0.000000 4.152334 5.183793 6.475728 5.777516 7.664980 7.078783 8.070744 2.785707 2.175671 1.108390 2.167826 3.399641 2.729116 4.587925 4.113466 4.877233 4.995818 6.866249 6.420835 5.178862 6.196056 8.574270 7.599668 6.973797 7.666160 8.996690 8.448578 4.672577 3.054497 2.584931 2.539348 3.089730 0.000000 4.160899 5.265107 6.595835 5.498287 7.830429 6.927446 7.983533 2.797083 2.180835 1.108040 2.167693 2.690810 3.430521 4.089209 4.610201 4.877531 5.401275 6.741640 6.762938 4.820798 5.641253 8.743726 7.985852 7.055495 7.329067 8.967076 8.160584 4.355490 2.519320 3.167947 3.100141 2.527848 1.779619 0.000000 5.737709 7.060708 8.149209 7.328197 9.540919 8.849163 9.734893 4.712011 3.558481 2.762043 2.177355 1.097548 3.432225 2.177716 3.917007 3.442668 7.423084 8.024398 8.237624 6.806394 7.168093 10.318263 9.869709 9.166292 9.208558 10.789991 9.696849 5.547631 4.528882 5.349152 4.224760 3.180226 3.713363 2.469696 0.000000 5.516870 6.730698 7.676398 7.700485 8.994260 9.009791 9.731676 4.564022 3.381169 2.755453 2.178093 3.432251 1.097559 3.917349 2.176800 3.442691 6.540887 8.026002 7.276694 7.336401 8.056404 9.725195 8.901794 8.909678 9.751788 10.682006 10.087996 5.917113 5.197534 4.430125 2.926526 4.023388 2.543715 3.763793 4.340278 0.000000 7.783112 9.207400 10.131157 9.656776 11.607564 11.195621 11.960028 6.890149 5.496651 4.737210 3.454693 2.178380 3.915996 1.096213 3.438167 2.179499 9.557488 9.951366 10.044669 9.223146 9.459855 12.285675 11.939804 11.515090 11.618222 13.039514 11.884477 7.532171 6.907365 7.468228 5.786608 5.072561 5.531139 4.784852 2.504499 5.013540 0.000000 7.621648 8.956478 9.754674 9.942432 11.162163 11.322940 11.957438 6.789375 5.383277 4.732637 3.454529 3.915660 2.177640 3.437845 1.096202 2.179727 8.888557 9.953133 9.272294 9.621012 10.150389 11.791677 11.151977 11.311216 12.053582 12.950162 12.206310 7.808978 7.363225 6.838688 4.918297 5.640482 4.822308 5.564429 5.013187 2.503592 4.346167 0.000000 8.562754 10.007611 10.826201 10.772636 12.318543 12.269824 12.938497 7.718378 6.203813 5.471098 3.949915 3.444762 3.444480 2.182353 2.182765 1.095896 10.173315 10.796037 10.494221 10.411849 10.748465 12.940428 12.500820 12.442706 12.864838 13.998252 12.999074 8.484584 8.045620 8.063012 6.062757 6.057142 5.953321 5.953834 4.348837 4.348436 2.514227 2.514089 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.9129583 0.1350552 0.1318407</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= 197 197 197 197 197 MxSgAt= 39 MxSgA2= 39.</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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= 10153 NPrTT= 50491 LenC2= 8543 LenP2D= 27330.</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= 206 RedAO= T EigKep= 1.14D-03 NBF= 206</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206</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= 197 197 197 197 197 MxSgAt= 39 MxSgA2= 39.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-638.893204477847</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-639.006853932296</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.113649454449</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-639.242859977293</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.236006044996</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-639.244144412778</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001284435485</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-639.246444487934</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002300075156</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-639.246563907096</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000119419163</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-639.246584512575</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000020605478</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-639.246449267545</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000135245029</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-639.246449453536</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000185991</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-639.246449508311</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000054776</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-639.246449574891</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000066580</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-639.246449581123</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006232</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-639.246449581559</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000437</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-639.246449581585</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000026</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-639.246449581586</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000000</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-639.246449582</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">6.361547989210e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.523128675316e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.227894557269e+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=231886357.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      148408 IEndB=      148408 NGot=   402653184 MDV=   175201596</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   175201596 LenY=   175158719</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=  21321 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">-3.31881097e-01 3.96633781e-01 -9.80591043e-02</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="39">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="39">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</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000984439 -0.001100363 -0.020894832</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006445770 -0.003636142 0.012220836</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000956908 -0.006681275 -0.005795385</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001789906 -0.000729250 -0.006180954</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006116914 -0.004637192 0.005489887</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004847769 0.007579233 -0.002482340</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007078137 0.000304752 -0.001204543</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002668152 -0.009413748 0.011023621</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004907089 -0.003512955 -0.003080224</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000715991 0.002102624 -0.006126799</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006761948 0.002284374 -0.009675721</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000968816 0.002895469 0.000812579</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001122616 -0.003319305 -0.000311254</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004335705 0.009150697 0.004611366</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005053651 -0.009803150 0.001205313</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009062197 -0.000316981 0.003950846</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001029403 0.002732568 0.006039505</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000446908 0.004027593 0.001441970</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001351338 0.001121418 -0.001485385</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001200347 0.000795030 -0.001829531</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000159594 -0.000987508 0.004314764</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001223999 -0.000786903 0.000759021</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000821373 0.000173047 -0.002065050</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000374562 -0.001841755 -0.001054641</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000875673 0.001415888 -0.000558639</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001651438 0.000067697 -0.000607688</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001414771 0.000764242 0.001684577</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000397587 0.003065418 0.005924867</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001513314 0.003851285 -0.000999609</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000585993 0.000987591 0.002630608</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001866859 0.001236825 -0.002268944</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000427851 0.002605595 0.000045890</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001322095 -0.001545235 0.002190539</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000497777 0.000695946 0.002259556</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003509309 0.005117786 -0.001323556</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002841895 -0.004489160 -0.002879412</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002559642 0.004318001 0.001808124</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002850867 -0.004364915 0.000247078</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005433246 -0.000127239 0.002163560</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.020894832</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.004332785</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-639.251621732078</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-639.251651366297</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000029634218</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-639.251651192465</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000173832</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-639.251651470112</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000277647</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-639.251651477620</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000007508</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-639.251651479962</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002342</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-639.251651480045</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000083</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-639.251651480053</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000007</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-639.251651480</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">8</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.356834714598e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.502947477036e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.218079162464e+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=231886357.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      148408 IEndB=      148408 NGot=   402653184 MDV=   175201596</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   175201596 LenY=   175158719</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=  21321 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="206">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="206">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="206">-13.968150 -9.915816 -9.911590 -9.908872 -9.901161 -9.900979 -9.899773 -9.898481 -9.897965 -9.895252 -9.887962 -9.886411 -9.885044 -9.884781 -9.882089 -9.881132 -0.813934 -0.771607 -0.736491 -0.710786 -0.669635 -0.667426 -0.659932 -0.639145 -0.590118 -0.542706 -0.539573 -0.531687 -0.527005 -0.511708 -0.490978 -0.453065 -0.430123 -0.418314 -0.410426 -0.398368 -0.393155 -0.385168 -0.380889 -0.372725 -0.366795 -0.356042 -0.352229 -0.341714 -0.329844 -0.323561 -0.318447 -0.308400 -0.301374 -0.294367 -0.291853 -0.290655 -0.283426 -0.280216 -0.269917 -0.260670 -0.253419 -0.219771 -0.211303 -0.156993 -0.032181 -0.030079 0.072357 0.089480 0.092282 0.097960 0.099375 0.104377 0.107585 0.114753 0.121095 0.124127 0.133779 0.139569 0.141691 0.143881 0.147425 0.153019 0.159218 0.166296 0.171767 0.174791 0.177372 0.188457 0.192614 0.196656 0.197943 0.199211 0.204168 0.212139 0.218174 0.219645 0.224904 0.232584 0.236975 0.240475 0.247370 0.257823 0.263037 0.269148 0.281000 0.289403 0.295686 0.299153 0.302581 0.311280 0.315392 0.321077 0.329328 0.334811 0.342552 0.349774 0.353251 0.359427 0.363612 0.373336 0.376531 0.383537 0.388124 0.393562 0.407593 0.410267 0.414024 0.421645 0.434077 0.438765 0.443130 0.453325 0.462149 0.470027 0.481980 0.491068 0.497704 0.501381 0.521282 0.525588 0.540643 0.545278 0.581448 0.604743 0.617339 0.636567 0.647813 0.663501 0.676901 0.704040 0.722774 0.744627 0.761129 0.786111 0.811768 0.835925 0.865988 0.878407 0.905169 0.922660 0.924607 0.939189 0.956618 0.962344 0.980034 0.996024 1.009847 1.021260 1.028904 1.037527 1.053197 1.056846 1.078205 1.103216 1.114759 1.116397 1.119100 1.142723 1.159356 1.166091 1.172972 1.192564 1.199552 1.225753 1.233066 1.249321 1.283217 1.322174 1.334179 1.405443 1.434947 1.453045 1.500175 1.651027 22.333507 22.475657 22.526535 22.559047 22.564685 22.603106 22.609230 22.640774 22.672160 22.672555 22.678681 22.680575 22.685982 22.695917 22.782620 31.562613</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="206">22.048190 15.959999 15.959034 15.955748 15.956051 15.955913 15.956361 15.955047 15.955010 15.957004 15.957456 15.958510 15.958727 15.958342 15.957530 15.957326 1.696810 1.474467 1.342054 1.441202 1.515006 1.602133 1.403221 1.551380 1.542635 1.360365 1.427378 1.467876 1.337609 1.348787 1.132439 1.003951 1.025585 1.030315 1.256554 1.243186 1.158344 1.115197 1.000115 1.126262 1.185354 1.193958 1.234716 1.239833 1.156964 1.154897 1.232216 1.287584 1.124460 1.277623 1.130099 1.198163 1.410553 1.142109 1.141340 1.312087 1.358242 1.131452 1.214504 1.706464 1.366438 1.430156 1.151338 1.127422 1.184361 1.241907 1.229998 1.179497 0.972005 1.039814 1.174138 1.085020 1.075112 0.996621 1.030797 1.171009 1.206889 1.210715 1.227842 1.242019 1.255056 1.374933 1.403348 1.269303 1.249406 1.294864 1.284491 1.309608 1.331637 1.283850 1.224580 1.389119 1.266911 1.276766 1.181846 1.485671 1.360824 1.278818 1.445498 1.142928 1.431572 1.388499 1.232207 1.292330 1.292752 1.233984 1.557359 1.768644 1.394028 1.533941 1.388611 1.780177 1.565302 1.616067 1.801342 1.445005 1.642726 1.560674 1.615946 1.714840 1.577333 2.127171 1.947957 1.907263 1.919711 2.155708 2.232560 2.398859 2.238290 2.315876 2.247420 2.069170 2.255346 2.023828 2.144637 2.182401 2.089371 2.359797 2.198605 2.142726 2.104705 3.182083 1.928205 1.955842 1.842612 1.466452 1.842209 2.323980 2.376033 2.312198 2.714717 2.403637 2.770960 2.914307 2.856410 2.971823 2.900488 2.983812 3.039128 3.104591 3.002286 3.046766 3.062229 2.840566 2.840131 2.969466 2.877957 2.834867 2.889943 2.560607 2.733087 2.634700 2.597460 2.656504 2.566519 2.643379 2.763485 2.694370 2.696314 2.666283 2.745506 2.681426 2.715995 2.650812 2.714816 2.967228 2.790155 2.869390 2.928634 3.683711 57.407844 57.419796 57.414447 57.406356 57.407027 57.413256 57.412942 57.401658 57.386040 57.364619 57.386180 57.393844 57.381553 57.387720 57.381616 80.071423</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">6.356834714598D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT1916.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-04-13T01:06:26.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="39">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="39">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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="39">-0.292909 -0.041654 -0.447544 -0.428630 -0.400337 -0.399358 -0.389246 -0.372319 -0.405145 -0.564050 0.515541 -0.434490 -0.414402 -0.230854 -0.235478 -0.249824 0.198743 0.186144 0.221411 0.205601 0.188299 0.198765 0.194993 0.194328 0.197165 0.198779 0.190802 0.226336 0.178801 0.203845 0.233722 0.203035 0.205665 0.203615 0.238612 0.239647 0.225746 0.226244 0.230402</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="55">-9.90098 -9.89977 -9.89848 -9.89796 -9.89525 -9.88796 -9.88641 -9.88504 -9.88478 -9.88209 -9.88113 -0.81393 -0.77161 -0.73649 -0.71079 -0.66963 -0.66743 -0.65993 -0.63914 -0.59012 -0.54271 -0.53957 -0.53169 -0.52701 -0.51171 -0.49098 -0.45307 -0.43012 -0.41831 -0.41043 -0.39837 -0.39315 -0.38517 -0.38089 -0.37272 -0.36679 -0.35604 -0.35223 -0.34171 -0.32984 -0.32356 -0.31845 -0.30840 -0.30137 -0.29437 -0.29185 -0.29066 -0.28343 -0.28022 -0.26992 -0.26067 -0.25342 -0.21977 -0.21130 -0.15699</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="146">-0.03218 -0.03008 0.07236 0.08948 0.09228 0.09796 0.09937 0.10438 0.10758 0.11475 0.12109 0.12413 0.13378 0.13957 0.14169 0.14388 0.14743 0.15302 0.15922 0.16630 0.17177 0.17479 0.17737 0.18846 0.19261 0.19666 0.19794 0.19921 0.20417 0.21214 0.21817 0.21965 0.22490 0.23258 0.23697 0.24048 0.24737 0.25782 0.26304 0.26915 0.28100 0.28940 0.29569 0.29915 0.30258 0.31128 0.31539 0.32108 0.32933 0.33481 0.34255 0.34977 0.35325 0.35943 0.36361 0.37334 0.37653 0.38354 0.38812 0.39356 0.40759 0.41027 0.41402 0.42164 0.43408 0.43877 0.44313 0.45333 0.46215 0.47003 0.48198 0.49107 0.49770 0.50138 0.52128 0.52559 0.54064 0.54528 0.58145 0.60474 0.61734 0.63657 0.64781 0.66350 0.67690 0.70404 0.72277 0.74463 0.76113 0.78611 0.81177 0.83593 0.86599 0.87841 0.90517 0.92266 0.92461 0.93919 0.95662 0.96234 0.98003 0.99602 1.00985 1.02126 1.02890 1.03753 1.05320 1.05685 1.07820 1.10322 1.11476 1.11640 1.11910 1.14272 1.15936 1.16609 1.17297 1.19256 1.19955 1.22575 1.23307 1.24932 1.28322 1.32217 1.33418 1.40544 1.43495 1.45305 1.50018 1.65103 22.33351 22.47566 22.52653 22.55905 22.56469 22.60311 22.60923 22.64077 22.67216 22.67256 22.67868 22.68058 22.68598 22.69592 22.78262 31.56261</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="206">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="206">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="206">-13.96815 -9.91582 -9.91159 -9.90887 -9.90116 -9.90098 -9.89977 -9.89848 -9.89796 -9.89525 -9.88796 -9.88641 -9.88504 -9.88478 -9.88209 -9.88113 -0.81393 -0.77161 -0.73649 -0.71079 -0.66963 -0.66743 -0.65993 -0.63914 -0.59012 -0.54271 -0.53957 -0.53169 -0.52701 -0.51171 -0.49098 -0.45307 -0.43012 -0.41831 -0.41043 -0.39837 -0.39315 -0.38517 -0.38089 -0.37272 -0.36679 -0.35604 -0.35223 -0.34171 -0.32984 -0.32356 -0.31845 -0.30840 -0.30137 -0.29437 -0.29185 -0.29066 -0.28343 -0.28022 -0.26992 -0.26067 -0.25342 -0.21977 -0.21130 -0.15699 -0.03218 -0.03008 0.07236 0.08948 0.09228 0.09796 0.09937 0.10438 0.10758 0.11475 0.12109 0.12413 0.13378 0.13957 0.14169 0.14388 0.14743 0.15302 0.15922 0.16630 0.17177 0.17479 0.17737 0.18846 0.19261 0.19666 0.19794 0.19921 0.20417 0.21214 0.21817 0.21965 0.22490 0.23258 0.23697 0.24048 0.24737 0.25782 0.26304 0.26915 0.28100 0.28940 0.29569 0.29915 0.30258 0.31128 0.31539 0.32108 0.32933 0.33481 0.34255 0.34977 0.35325 0.35943 0.36361 0.37334 0.37653 0.38354 0.38812 0.39356 0.40759 0.41027 0.41402 0.42164 0.43408 0.43877 0.44313 0.45333 0.46215 0.47003 0.48198 0.49107 0.49770 0.50138 0.52128 0.52559 0.54064 0.54528 0.58145 0.60474 0.61734 0.63657 0.64781 0.66350 0.67690 0.70404 0.72277 0.74463 0.76113 0.78611 0.81177 0.83593 0.86599 0.87841 0.90517 0.92266 0.92461 0.93919 0.95662 0.96234 0.98003 0.99602 1.00985 1.02126 1.02890 1.03753 1.05320 1.05685 1.07820 1.10322 1.11476 1.11640 1.11910 1.14272 1.15936 1.16609 1.17297 1.19256 1.19955 1.22575 1.23307 1.24932 1.28322 1.32217 1.33418 1.40544 1.43495 1.45305 1.50018 1.65103 22.33351 22.47566 22.52653 22.55905 22.56469 22.60311 22.60923 22.64077 22.67216 22.67256 22.67868 22.68058 22.68598 22.69592 22.78262 31.56261</array>
                        <matrix cols="206"
                                dataType="xsd:double"
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                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">11  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">12  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">13  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">14  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">39  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="206">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="206">1   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="206">1.15934 0.83095 0.82821 0.79049 0.92145 1.19304 0.93268 0.11992 0.40110 0.12197 1.17440 0.81413 0.73086 0.54484 0.79314 0.88393 0.89807 -0.01926 0.10015 0.12746 1.17430 0.81418 0.72299 0.63182 0.86746 0.91176 0.87626 0.09027 0.19999 0.15288 1.17432 0.81421 0.72364 0.62197 0.86795 0.87742 0.90680 0.09370 0.14120 0.19020 1.17431 0.81426 0.72287 0.62378 0.86473 0.87709 0.91018 0.09416 0.12782 0.18248 1.17431 0.81425 0.72261 0.62899 0.85907 0.90836 0.88384 0.07709 0.16934 0.15402 1.17431 0.81428 0.72370 0.62251 0.89545 0.86998 0.88552 0.15164 0.10320 0.14394 1.17434 0.81426 0.73061 0.62425 0.84241 0.92202 0.86142 0.04118 0.22162 0.13211 1.17432 0.81416 0.72632 0.61939 0.84740 0.92367 0.87839 0.05489 0.20783 0.14850 1.17426 0.81418 0.72063 0.69283 0.86075 0.92442 0.88965 0.07696 0.23416 0.16481 1.17443 0.81396 0.75793 0.39656 0.88221 0.90209 0.78503 -0.10404 -0.21827 0.10406 1.17440 0.81405 0.75178 0.55113 0.89534 0.91593 0.79860 0.11510 0.19460 0.21075 1.17439 0.81405 0.75173 0.55063 0.89571 0.91048 0.80474 0.10566 0.15467 0.24255 1.17442 0.81415 0.75557 0.51855 0.89263 0.91465 0.79460 0.05726 0.08302 0.22243 1.17442 0.81415 0.75554 0.52009 0.89332 0.91892 0.78987 0.05742 0.12436 0.18261 1.17442 0.81418 0.75435 0.53269 0.90801 0.89727 0.79808 0.15950 -0.00368 0.20985 0.51735 0.28584 0.51269 0.31064 0.51322 0.26503 0.51628 0.27721 0.51211 0.31030 0.51516 0.28765 0.51335 0.29521 0.51304 0.29761 0.51476 0.28919 0.51521 0.28713 0.51333 0.29965 0.50622 0.26446 0.51452 0.31165 0.51588 0.28226 0.51224 0.25677 0.51315 0.29040 0.51252 0.28714 0.51330 0.28582 0.51659 0.25334 0.51633 0.25243 0.51646 0.26166 0.51643 0.26140 0.51614 0.25787</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="39">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="39">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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="39">-0.299162 -0.047740 -0.441905 -0.411395 -0.391686 -0.391896 -0.384545 -0.364203 -0.394882 -0.552649 0.506023 -0.421669 -0.404623 -0.227287 -0.230700 -0.244692 0.196802 0.176676 0.221747 0.206505 0.177583 0.197185 0.191437 0.189349 0.196051 0.197657 0.187020 0.229316 0.173836 0.201854 0.230995 0.196457 0.200337 0.200872 0.230061 0.231236 0.221878 0.222169 0.225988</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">-3.56805458e-01 3.26007989e-01 -7.70442354e-02</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.9069 0.8286 -0.1958</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.2440</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-96.0667 -95.8059 -99.4861</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-1.8293 2.7577 4.0451</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">1.0528 1.3137 -2.3665 -1.8293 2.7577 4.0451</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">59.5899 7.1590 8.2766 32.0364 -9.9662 31.6933 0.1270 1.9158 1.8089 7.0878</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-9858.5290 -590.0795 -416.9798 -228.4369 241.5748 -177.6992 56.0467 17.1794 51.7534 -1719.6903 -1807.5914 -169.2460 73.7408 18.1510 -53.6244</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-639.2516515</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.813E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">6.628E-6</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">0.7827621,0.9766895,-1.7594516,-1.3600039,2.0502558,3.0074342</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C15H23N1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.3568055 0.326008 -0.0770442</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="N"
                        id="a1"
                        x3="-1.65912084"
                        y3="-0.32296486"
                        z3="0.41897501">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000010183 -0.000013068 0.000001472</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000022037 0.000001299 -0.000005200</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000002597 -0.000007669 0.000003379</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000007104 0.000005912 -0.000011849</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000006675 -0.000001191 -0.000000328</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000001024 0.000009784 0.000005598</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000000461 0.000001438 0.000000262</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000004289 -0.000007163 0.000001254</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000008598 0.000000194 -0.000019401</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000032443 -0.000011763 0.000014416</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000008688 0.000012094 0.000003323</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000000928 -0.000005058 -0.000011095</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000002134 -0.000003464 0.000010183</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000009509 -0.000002620 0.000002051</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000006955 -0.000007634 -0.000006250</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000001448 0.000007373 0.000001439</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000003944 -0.000009940 -0.000006015</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000000199 0.000010396 0.000005836</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000000324 0.000001451 -0.000003203</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000006305 0.000001789 0.000000092</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000002400 0.000005911 0.000004917</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000004243 0.000004107 0.000001061</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000000076 -0.000000268 -0.000002005</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000003522 -0.000004124 -0.000001534</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000003281 -0.000001403 0.000000266</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000000400 0.000001223 -0.000002044</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000002127 0.000002974 0.000000709</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000005735 0.000008862 0.000016297</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000000790 0.000002265 -0.000001459</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000000265 0.000000339 -0.000002614</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000003818 -0.000002513 0.000000620</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000001845 0.000002802 0.000001645</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">0.000006732 0.000000798 -0.000006329</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">0.000003776 0.000002242 0.000006295</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">-0.000001242 0.000002030 -0.000001333</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">-0.000003195 -0.000003740 -0.000001868</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">0.000001280 0.000000275 -0.000000245</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">0.000000703 -0.000002128 0.000000795</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.38" size="3">0.000002296 -0.000001815 0.000000861</array>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a2"
                        x3="-3.06815238"
                        y3="-0.436761"
                        z3="-0.03138696"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-3.9001158"
                        y3="-1.13975422"
                        z3="1.06684695"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-3.73947517"
                        y3="0.91158797"
                        z3="-0.43150881"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-5.37592558"
                        y3="-1.33292747"
                        z3="0.64370224"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-5.21173202"
                        y3="0.71359902"
                        z3="-0.86864343"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-6.03222699"
                        y3="0.00831056"
                        z3="0.23701842"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.66661976"
                        y3="0.12920655"
                        z3="-0.57789254"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.76652709"
                        y3="-0.0204913"
                        z3="-0.02806075"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.84569518"
                        y3="0.44762654"
                        z3="-1.04319237"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.25926753"
                        y3="0.28841303"
                        z3="-0.50279874"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.92221044"
                        y3="1.36592101"
                        z3="0.13969706"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.93232356"
                        y3="-0.95821467"
                        z3="-0.59203843"/>
                  <atom elementType="C"
                        id="a14"
                        x3="5.21832261"
                        y3="1.20453203"
                        z3="0.68076229"/>
                  <atom elementType="C"
                        id="a15"
                        x3="5.22792032"
                        y3="-1.12547711"
                        z3="-0.05395507"/>
                  <atom elementType="C"
                        id="a16"
                        x3="5.87640175"
                        y3="-0.04341823"
                        z3="0.58620904"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-3.06324838"
                        y3="-1.09229857"
                        z3="-0.9294831"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-3.86231043"
                        y3="-0.52392373"
                        z3="1.99216615"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-3.42654622"
                        y3="-2.10984862"
                        z3="1.30633631"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-3.1629209"
                        y3="1.39861615"
                        z3="-1.2422414"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-3.70581381"
                        y3="1.59322132"
                        z3="0.4461244"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-5.9457935"
                        y3="-1.80619278"
                        z3="1.46685142"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-5.41865369"
                        y3="-2.03304246"
                        z3="-0.21664949"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-5.2396618"
                        y3="0.09725366"
                        z3="-1.79177557"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-5.66835797"
                        y3="1.68965713"
                        z3="-1.12474074"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-7.07206079"
                        y3="-0.16116554"
                        z3="-0.10436739"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-6.08884954"
                        y3="0.67053571"
                        z3="1.12611361"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-1.58839073"
                        y3="0.21294723"
                        z3="1.29672673"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-0.81230098"
                        y3="1.18647167"
                        z3="-0.91704756"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-0.78202096"
                        y3="-0.50741105"
                        z3="-1.479022"/>
                  <atom elementType="H"
                        id="a31"
                        x3="0.93592287"
                        y3="-1.0785488"
                        z3="0.24589554"/>
                  <atom elementType="H"
                        id="a32"
                        x3="0.87117477"
                        y3="0.56793439"
                        z3="0.90696895"/>
                  <atom elementType="H"
                        id="a33"
                        x3="1.72769614"
                        y3="-0.13878753"
                        z3="-1.97631806"/>
                  <atom elementType="H"
                        id="a34"
                        x3="1.6562419"
                        y3="1.50761077"
                        z3="-1.30452227"/>
                  <atom elementType="H"
                        id="a35"
                        x3="3.41953253"
                        y3="2.33892302"
                        z3="0.21176431"/>
                  <atom elementType="H"
                        id="a36"
                        x3="3.4371012"
                        y3="-1.80130563"
                        z3="-1.09062406"/>
                  <atom elementType="H"
                        id="a37"
                        x3="5.71519922"
                        y3="2.05012556"
                        z3="1.17042294"/>
                  <atom elementType="H"
                        id="a38"
                        x3="5.7328604"
                        y3="-2.0949895"
                        z3="-0.13605076"/>
                  <atom elementType="H"
                        id="a39"
                        x3="6.88240273"
                        y3="-0.17036729"
                        z3="1.00194112"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a28" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a23" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a24" order="S"/>
                  <bond atomRefs2="a6 a25" order="S"/>
                  <bond atomRefs2="a7 a27" order="S"/>
                  <bond atomRefs2="a7 a26" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a29" order="S"/>
                  <bond atomRefs2="a8 a30" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a32" order="S"/>
                  <bond atomRefs2="a9 a31" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a33" order="S"/>
                  <bond atomRefs2="a10 a34" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a35" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a36" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a37" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a38" order="S"/>
                  <bond atomRefs2="a16 a39" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">194.16719999999992</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C15H23N/c1-3-8-14(9-4-1)10-7-13-16-15-11-5-2-6-12-15/h1,3-4,8-9,15-16H,2,5-7,10-13H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,7,14,15,5,6,9,12,13,10,3,4,8,11,2,1/E:(3,4)(5,6)(8,9)(11,12)/CRV:1.3,3.3,4.3,8.3,9.3,14.3/rA:39NCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s3;s4;s5s6;s1;s8;s9;s10;s11;s11;s12;s13;s14s15;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s1;s8;s8;s9;s9;s10;s10;s12;s13;s14;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-KIMIK2067</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000289901</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">13-Apr-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">111</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C15H23N)]</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="-1.65912"
                        y3="-0.32297"
                        z3="0.41898"/>
                  <atom elementType="C"
                        id="a2"
                        x3="-3.06815"
                        y3="-0.43676"
                        z3="-0.03139"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-3.90012"
                        y3="-1.13975"
                        z3="1.06685"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-3.73948"
                        y3="0.91159"
                        z3="-0.43151"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-5.37593"
                        y3="-1.33293"
                        z3="0.6437"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-5.21173"
                        y3="0.7136"
                        z3="-0.86864"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-6.03223"
                        y3="0.00831"
                        z3="0.23702"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.66662"
                        y3="0.12921"
                        z3="-0.57789"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.76653"
                        y3="-0.02049"
                        z3="-0.02806"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.8457"
                        y3="0.44763"
                        z3="-1.04319"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.25927"
                        y3="0.28841"
                        z3="-0.5028"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.92221"
                        y3="1.36592"
                        z3="0.1397"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.93232"
                        y3="-0.95822"
                        z3="-0.59204"/>
                  <atom elementType="C"
                        id="a14"
                        x3="5.21832"
                        y3="1.20453"
                        z3="0.68076"/>
                  <atom elementType="C"
                        id="a15"
                        x3="5.22792"
                        y3="-1.12548"
                        z3="-0.05396"/>
                  <atom elementType="C"
                        id="a16"
                        x3="5.8764"
                        y3="-0.04342"
                        z3="0.58621"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-3.06325"
                        y3="-1.0923"
                        z3="-0.92948"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-3.86231"
                        y3="-0.52392"
                        z3="1.99217"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-3.42655"
                        y3="-2.10985"
                        z3="1.30634"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-3.16292"
                        y3="1.39862"
                        z3="-1.24224"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-3.70581"
                        y3="1.59322"
                        z3="0.44612"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-5.94579"
                        y3="-1.80619"
                        z3="1.46685"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-5.41865"
                        y3="-2.03304"
                        z3="-0.21665"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-5.23966"
                        y3="0.09725"
                        z3="-1.79178"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-5.66836"
                        y3="1.68966"
                        z3="-1.12474"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-7.07206"
                        y3="-0.16117"
                        z3="-0.10437"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-6.08885"
                        y3="0.67054"
                        z3="1.12611"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-1.58839"
                        y3="0.21295"
                        z3="1.29673"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-0.8123"
                        y3="1.18647"
                        z3="-0.91705"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-0.78202"
                        y3="-0.50741"
                        z3="-1.47902"/>
                  <atom elementType="H"
                        id="a31"
                        x3="0.93592"
                        y3="-1.07855"
                        z3="0.2459"/>
                  <atom elementType="H"
                        id="a32"
                        x3="0.87118"
                        y3="0.56793"
                        z3="0.90697"/>
                  <atom elementType="H"
                        id="a33"
                        x3="1.7277"
                        y3="-0.13879"
                        z3="-1.97632"/>
                  <atom elementType="H"
                        id="a34"
                        x3="1.65624"
                        y3="1.50761"
                        z3="-1.30452"/>
                  <atom elementType="H"
                        id="a35"
                        x3="3.41953"
                        y3="2.33892"
                        z3="0.21176"/>
                  <atom elementType="H"
                        id="a36"
                        x3="3.4371"
                        y3="-1.80131"
                        z3="-1.09062"/>
                  <atom elementType="H"
                        id="a37"
                        x3="5.7152"
                        y3="2.05013"
                        z3="1.17042"/>
                  <atom elementType="H"
                        id="a38"
                        x3="5.73286"
                        y3="-2.09499"
                        z3="-0.13605"/>
                  <atom elementType="H"
                        id="a39"
                        x3="6.8824"
                        y3="-0.17037"
                        z3="1.00194"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a28" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a23" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a24" order="S"/>
                  <bond atomRefs2="a6 a25" order="S"/>
                  <bond atomRefs2="a7 a27" order="S"/>
                  <bond atomRefs2="a7 a26" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a29" order="S"/>
                  <bond atomRefs2="a8 a30" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a32" order="S"/>
                  <bond atomRefs2="a9 a31" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a33" order="S"/>
                  <bond atomRefs2="a10 a34" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a35" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a36" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a37" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a38" order="S"/>
                  <bond atomRefs2="a16 a39" order="S"/>
               </bondArray>
               <formula concise="C15H23N"/>
               <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/C15H23N/c1-3-8-14(9-4-1)10-7-13-16-15-11-5-2-6-12-15/h1,3-4,8-9,15-16H,2,5-7,10-13H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,7,14,15,5,6,9,12,13,10,3,4,8,11,2,1/E:(3,4)(5,6)(8,9)(11,12)/CRV:1.3,3.3,4.3,8.3,9.3,14.3/rA:39NCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s3;s4;s5s6;s1;s8;s9;s10;s11;s11;s12;s13;s14s15;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s1;s8;s8;s9;s9;s10;s10;s12;s13;s14;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-30591.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=000289901-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">000289901</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="39">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="39">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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="39">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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="39">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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="39">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000302 0.000056 0.092731 0.025293</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">-1.148630e-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">1009.9331921830</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">206</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">476</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">206</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">60</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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="-1.659121"
                                 y3="-0.322965"
                                 z3="0.418975">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-3.068152"
                                 y3="-0.436761"
                                 z3="-0.031387">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-3.900116"
                                 y3="-1.139754"
                                 z3="1.066847">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-3.739475"
                                 y3="0.911588"
                                 z3="-0.431509">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-5.375926"
                                 y3="-1.332927"
                                 z3="0.643702">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-5.211732"
                                 y3="0.713599"
                                 z3="-0.868643">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-6.032227"
                                 y3="0.008311"
                                 z3="0.237018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.66662"
                                 y3="0.129207"
                                 z3="-0.577893">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.766527"
                                 y3="-0.020491"
                                 z3="-0.028061">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.845695"
                                 y3="0.447627"
                                 z3="-1.043192">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.259268"
                                 y3="0.288413"
                                 z3="-0.502799">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.92221"
                                 y3="1.365921"
                                 z3="0.139697">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.932324"
                                 y3="-0.958215"
                                 z3="-0.592038">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="5.218323"
                                 y3="1.204532"
                                 z3="0.680762">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="5.22792"
                                 y3="-1.125477"
                                 z3="-0.053955">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="5.876402"
                                 y3="-0.043418"
                                 z3="0.586209">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-3.063248"
                                 y3="-1.092299"
                                 z3="-0.929483">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-3.86231"
                                 y3="-0.523924"
                                 z3="1.992166">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-3.426546"
                                 y3="-2.109849"
                                 z3="1.306336">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.162921"
                                 y3="1.398616"
                                 z3="-1.242241">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.705814"
                                 y3="1.593221"
                                 z3="0.446124">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-5.945793"
                                 y3="-1.806193"
                                 z3="1.466851">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-5.418654"
                                 y3="-2.033042"
                                 z3="-0.216649">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-5.239662"
                                 y3="0.097254"
                                 z3="-1.791776">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-5.668358"
                                 y3="1.689657"
                                 z3="-1.124741">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-7.072061"
                                 y3="-0.161166"
                                 z3="-0.104367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-6.08885"
                                 y3="0.670536"
                                 z3="1.126114">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.588391"
                                 y3="0.212947"
                                 z3="1.296727">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-0.812301"
                                 y3="1.186472"
                                 z3="-0.917048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.782021"
                                 y3="-0.507411"
                                 z3="-1.479022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.935923"
                                 y3="-1.078549"
                                 z3="0.245896">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="0.871175"
                                 y3="0.567934"
                                 z3="0.906969">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="1.727696"
                                 y3="-0.138788"
                                 z3="-1.976318">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="1.656242"
                                 y3="1.507611"
                                 z3="-1.304522">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="3.419533"
                                 y3="2.338923"
                                 z3="0.211764">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="3.437101"
                                 y3="-1.801306"
                                 z3="-1.090624">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="5.715199"
                                 y3="2.050126"
                                 z3="1.170423">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="5.73286"
                                 y3="-2.094989"
                                 z3="-0.136051">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="6.882403"
                                 y3="-0.170367"
                                 z3="1.001941">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a28" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a6 a25" order="S"/>
                           <bond atomRefs2="a7 a27" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a29" order="S"/>
                           <bond atomRefs2="a8 a30" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a32" order="S"/>
                           <bond atomRefs2="a9 a31" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a33" order="S"/>
                           <bond atomRefs2="a10 a34" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a35" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a37" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a38" order="S"/>
                           <bond atomRefs2="a16 a39" order="S"/>
                        </bondArray>
                        <formula concise="C15H23N"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">194.16719999999992</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H23N/c1-3-8-14(9-4-1)10-7-13-16-15-11-5-2-6-12-15/h1,3-4,8-9,15-16H,2,5-7,10-13H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,7,14,15,5,6,9,12,13,10,3,4,8,11,2,1/E:(3,4)(5,6)(8,9)(11,12)/CRV:1.3,3.3,4.3,8.3,9.3,14.3/rA:39NCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s3;s4;s5s6;s1;s8;s9;s10;s11;s11;s12;s13;s14s15;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s1;s8;s8;s9;s9;s10;s10;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C15H23N</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="-1.465807"
                                 y3="0.385192"
                                 z3="-0.319175">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-2.875182"
                                 y3="0.28308"
                                 z3="0.132909">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-3.739285"
                                 y3="1.294236"
                                 z3="-0.656629">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-3.494096"
                                 y3="-1.143708"
                                 z3="0.032713">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-5.218474"
                                 y3="1.273511"
                                 z3="-0.202808">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-4.969822"
                                 y3="-1.164675"
                                 z3="0.501349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-5.822596"
                                 y3="-0.148359"
                                 z3="-0.294269">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                              </property>
                           </atom>
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                                 x3="0.972078"
                                 y3="0.034598"
                                 z3="0.010827">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="2.074082"
                                 y3="-0.71858"
                                 z3="0.80615">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 y3="-0.329232"
                                 z3="0.365004">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="4.175322"
                                 y3="-1.08977"
                                 z3="-0.608563">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="4.104893"
                                 y3="0.831584"
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a14"
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                                 y3="-0.702443"
                                 z3="-1.050385">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a15"
                                 x3="5.390056"
                                 y3="1.22335"
                                 z3="0.451314">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 y3="0.457209"
                                 z3="-0.521756">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 x3="-2.888617"
                                 y3="0.583687"
                                 z3="1.203322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a18"
                                 x3="-3.684797"
                                 y3="1.041873"
                                 z3="-1.738403">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a19"
                                 x3="-3.303109"
                                 y3="2.303534"
                                 z3="-0.539263">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.89496"
                                 y3="-1.861632"
                                 z3="0.626447">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a21"
                                 x3="-3.441036"
                                 y3="-1.474483"
                                 z3="-1.027366">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a22"
                                 x3="-5.810502"
                                 y3="1.983125"
                                 z3="-0.812934">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a23"
                                 x3="-5.281381"
                                 y3="1.627293"
                                 z3="0.847464">
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                              </property>
                           </atom>
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                                 id="a24"
                                 x3="-5.014474"
                                 y3="-0.910706"
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                              </property>
                           </atom>
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                                 x3="-5.388742"
                                 y3="-2.184735"
                                 z3="0.397583">
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                              </property>
                           </atom>
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                                 x3="-6.86576"
                                 y3="-0.146805"
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                              </property>
                           </atom>
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                                 id="a27"
                                 x3="-5.860542"
                                 y3="-0.46026"
                                 z3="-1.358937">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a28"
                                 x3="-1.381045"
                                 y3="0.192268"
                                 z3="-1.328258">
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                              </property>
                           </atom>
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                                 id="a29"
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                                 y3="-1.463572"
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                              </property>
                           </atom>
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                                 id="a30"
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                           </atom>
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                                 y3="-0.18627"
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="7.07171"
                                 y3="0.757941"
                                 z3="-0.860137">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a28" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a6 a25" order="S"/>
                           <bond atomRefs2="a7 a27" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a29" order="S"/>
                           <bond atomRefs2="a8 a30" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a32" order="S"/>
                           <bond atomRefs2="a9 a31" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a33" order="S"/>
                           <bond atomRefs2="a10 a34" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a35" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a37" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a38" order="S"/>
                           <bond atomRefs2="a16 a39" order="S"/>
                        </bondArray>
                        <formula concise="C15H23N"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">194.16719999999992</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H23N/c1-3-8-14(9-4-1)10-7-13-16-15-11-5-2-6-12-15/h1,3-4,8-9,15-16H,2,5-7,10-13H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,7,14,15,5,6,9,12,13,10,3,4,8,11,2,1/E:(3,4)(5,6)(8,9)(11,12)/CRV:1.3,3.3,4.3,8.3,9.3,14.3/rA:39NCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s3;s4;s5s6;s1;s8;s9;s10;s11;s11;s12;s13;s14s15;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s1;s8;s8;s9;s9;s10;s10;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.9129585 0.1350552 0.1318407</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= 10153 NPrTT= 50491 LenC2= 8543 LenP2D= 27330.</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= 206 RedAO= T EigKep= 1.14D-03 NBF= 206</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206</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= 195 195 195 195 196 MxSgAt= 39 MxSgA2= 39.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-638.914597908644</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-639.023394055964</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.108796147320</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-639.248331273866</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.224937217901</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-639.249547706493</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001216432628</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-639.251604057003</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002056350510</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-639.251679485837</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000075428835</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-639.251694913694</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000015427857</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-639.251635923177</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000058990517</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-639.251635998656</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000075479</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-639.251636134807</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000136151</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-639.251636188115</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000053308</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-639.251636198792</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000010677</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-639.251636199002</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000210</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-639.251636199030</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000028</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-639.251636199025</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000005</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-639.251636199</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">6.356835650897e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.502947811983e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.218079418512e+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=231886705.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      148756 IEndB=      148756 NGot=   402653184 MDV=   175201248</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   175201248 LenY=   175158371</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=  21321 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=    39.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     40 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=111111111111111111111111111111111111111</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= 402652584 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=231749334.</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= 21321 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 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">117 vectors produced by pass 0 Test12= 8.76D-15 1.00D-09 XBig12= 2.39D+02 8.24D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 117 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">117 vectors produced by pass 1 Test12= 8.76D-15 1.00D-09 XBig12= 5.96D+01 2.32D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">117 vectors produced by pass 2 Test12= 8.76D-15 1.00D-09 XBig12= 1.92D-01 5.59D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">117 vectors produced by pass 3 Test12= 8.76D-15 1.00D-09 XBig12= 2.52D-05 6.74D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">52 vectors produced by pass 4 Test12= 8.76D-15 1.00D-09 XBig12= 6.89D-09 8.65D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 5 Test12= 8.76D-15 1.00D-09 XBig12= 3.99D-13 5.73D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">1 vectors produced by pass 6 Test12= 8.76D-15 1.00D-09 XBig12= 2.55D-16 1.17D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 7.11D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 524 with 120 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 164.49 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">218.549 9.677 144.568 -14.126 12.232 130.349</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">302.732 24.046 260.597 -34.934 41.881 242.896</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">PT2070.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-04-13T01:15:11.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="60">-13.96815 -9.91582 -9.91159 -9.90886 -9.90116 -9.90097 -9.89977 -9.89847 -9.89796 -9.89525 -9.88796 -9.88641 -9.88504 -9.88478 -9.88208 -9.88114 -0.81393 -0.77160 -0.73649 -0.71078 -0.66963 -0.66742 -0.65993 -0.63914 -0.59012 -0.54270 -0.53957 -0.53169 -0.52700 -0.51171 -0.49098 -0.45306 -0.43012 -0.41831 -0.41042 -0.39837 -0.39315 -0.38517 -0.38089 -0.37272 -0.36679 -0.35604 -0.35223 -0.34171 -0.32984 -0.32357 -0.31844 -0.30840 -0.30137 -0.29436 -0.29185 -0.29065 -0.28342 -0.28021 -0.26992 -0.26067 -0.25342 -0.21977 -0.21130 -0.15699</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="146">-0.03218 -0.03008 0.07237 0.08948 0.09229 0.09796 0.09938 0.10438 0.10759 0.11476 0.12110 0.12414 0.13378 0.13957 0.14169 0.14388 0.14743 0.15302 0.15922 0.16630 0.17177 0.17480 0.17738 0.18846 0.19262 0.19666 0.19795 0.19922 0.20417 0.21215 0.21818 0.21965 0.22491 0.23259 0.23698 0.24048 0.24738 0.25784 0.26306 0.26915 0.28101 0.28944 0.29571 0.29917 0.30259 0.31129 0.31541 0.32108 0.32933 0.33483 0.34255 0.34978 0.35327 0.35943 0.36360 0.37334 0.37653 0.38354 0.38813 0.39357 0.40771 0.41027 0.41401 0.42166 0.43407 0.43878 0.44314 0.45333 0.46216 0.47003 0.48198 0.49107 0.49771 0.50139 0.52130 0.52561 0.54063 0.54527 0.58145 0.60475 0.61734 0.63657 0.64781 0.66346 0.67689 0.70404 0.72277 0.74464 0.76112 0.78611 0.81176 0.83593 0.86599 0.87840 0.90518 0.92266 0.92461 0.93920 0.95663 0.96235 0.98004 0.99602 1.00986 1.02125 1.02891 1.03753 1.05321 1.05687 1.07822 1.10322 1.11478 1.11640 1.11910 1.14273 1.15936 1.16609 1.17297 1.19257 1.19955 1.22576 1.23307 1.24932 1.28322 1.32218 1.33418 1.40545 1.43496 1.45305 1.50019 1.65102 22.33352 22.47566 22.52654 22.55906 22.56469 22.60311 22.60923 22.64078 22.67216 22.67256 22.67868 22.68058 22.68598 22.69592 22.78263 31.56262</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="39">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="39">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</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="39">-0.299265 -0.047684 -0.442058 -0.411308 -0.391616 -0.392037 -0.384487 -0.364019 -0.394836 -0.552784 0.506141 -0.421704 -0.404664 -0.227329 -0.230654 -0.244712 0.196790 0.176729 0.221766 0.206470 0.177564 0.197171 0.191418 0.189398 0.196079 0.197638 0.187016 0.229327 0.173798 0.201822 0.230976 0.196456 0.200378 0.200891 0.230037 0.231248 0.221894 0.222156 0.225992</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">-0.069938 0.149105 -0.043563 -0.027274 -0.003027 -0.006559 0.000167 0.011601 0.032596 -0.151515 0.506141 -0.191666 -0.173416 -0.005434 -0.008498 -0.018720</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">-3.44088317e-01 -3.45205456e-01 -4.39773418e-02</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.18549014e+02 9.67748279e+00 1.44568350e+02 -1.41264000e+01 1.22315330e+01 1.30349256e+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">-7.0967 -0.0010 -0.0009 -0.0003 4.3949 8.4530 17.9132 29.4806 42.2946</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="111">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="111">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="111">16.4185 29.1112 41.7211 54.2750 88.1925 102.5579 114.1794 173.1738 192.5315 224.6291 240.8418 319.9449 324.9921 337.6999 384.7674 403.2079 432.4934 452.5762 460.0377 504.4532 568.7947 580.2946 617.9216 640.3129 705.0555 759.1549 760.1240 780.4093 789.8364 809.7904 842.3723 850.3041 858.6735 881.2885 892.9766 914.8999 917.5088 959.6353 974.1070 989.8331 991.6110 1017.6887 1027.1430 1036.5866 1043.5032 1048.2807 1057.5627 1065.9752 1072.8817 1099.4618 1113.2869 1127.9032 1144.4248 1171.1176 1176.2494 1186.6894 1190.5169 1216.7875 1235.3346 1249.7065 1254.4762 1258.8834 1264.1571 1280.7402 1303.4703 1306.4027 1325.6418 1327.2522 1330.9693 1333.5036 1338.6980 1340.7316 1356.0123 1380.0052 1382.4348 1440.0949 1452.7640 1458.5666 1463.6865 1464.8773 1467.5530 1470.5489 1477.4600 1479.6788 1483.8556 1493.4191 1593.0610 1614.2009 2850.1490 2946.2644 2949.8603 2962.7036 2963.5240 2964.8173 2966.2109 2970.2076 2977.0368 2990.5717 3021.4765 3022.3059 3024.8231 3027.6208 3036.8042 3046.5567 3056.1205 3112.2015 3113.8965 3129.8599 3141.2216 3160.4852 3417.2700</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="111">3.2965 3.8203 4.2232 3.1827 4.1462 1.8221 2.6003 2.6892 4.6815 1.8229 3.2218 1.8758 2.9452 2.6600 2.8824 2.8180 2.9596 1.8800 3.0935 2.7069 2.3445 3.9373 6.3579 1.4567 1.7249 1.5327 1.2974 1.6771 1.9050 3.6078 2.1249 1.2525 1.2880 1.7295 1.5279 1.4835 1.8320 2.2730 1.3875 6.2907 1.3155 3.1585 2.1486 1.8859 1.8390 1.4327 1.7196 2.2708 1.4918 1.5672 2.5008 1.4835 3.8021 1.0572 1.6805 1.1185 1.5917 2.2811 1.3646 1.2685 1.2934 1.2985 1.3535 1.1107 1.2958 1.2731 1.3831 1.2592 1.3880 1.4116 1.4562 1.4956 1.4493 1.4557 7.7340 2.1849 1.2086 1.0973 1.0884 1.0886 1.0883 1.0826 1.0959 1.1253 2.1745 1.0942 6.0579 6.1839 1.0704 1.0741 1.0647 1.0692 1.0637 1.0634 1.0639 1.0618 1.0665 1.0804 1.0965 1.0994 1.0978 1.0991 1.1010 1.0983 1.1023 1.0868 1.0867 1.0908 1.0958 1.1015 1.0737</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="111">0.0005 0.0019 0.0043 0.0055 0.0190 0.0113 0.0200 0.0475 0.1022 0.0542 0.1101 0.1131 0.1833 0.1787 0.2514 0.2699 0.3262 0.2269 0.3857 0.4059 0.4469 0.7812 1.4303 0.3519 0.5052 0.5204 0.4417 0.6018 0.7002 1.3939 0.8884 0.5336 0.5595 0.7914 0.7178 0.7316 0.9087 1.2333 0.7757 3.6314 0.7621 1.9274 1.3356 1.1939 1.1799 0.9276 1.1331 1.5203 1.0118 1.1162 1.8262 1.1120 2.9339 0.8543 1.3699 0.9280 1.3291 1.9899 1.2269 1.1672 1.1992 1.2124 1.2744 1.0735 1.2971 1.2802 1.4320 1.3069 1.4487 1.4790 1.5376 1.5840 1.5701 1.6334 8.7085 2.6697 1.5029 1.3754 1.3738 1.3764 1.3810 1.3793 1.4094 1.4517 2.8210 1.4378 9.0580 9.4935 5.1232 5.4936 5.4584 5.5295 5.5041 5.5073 5.5151 5.5192 5.5688 5.6928 5.8977 5.9165 5.9182 5.9361 5.9825 6.0060 6.0658 6.2021 6.2084 6.2955 6.3708 6.4822 7.3871</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="111">0.0372 0.0743 0.0576 0.0838 0.3359 0.9739 0.7510 0.9884 0.1863 0.2896 3.2122 2.3938 0.7445 0.8650 1.3013 0.0019 3.2008 3.1132 4.1717 13.6887 4.7606 2.6204 0.0931 97.9468 54.3918 35.5300 14.4290 1.9754 1.6093 2.0383 5.4932 0.0195 0.1646 7.1704 14.0311 2.0007 0.5287 4.1216 0.0176 0.0164 0.1953 1.6216 4.1856 13.0042 1.5647 0.1291 0.3903 4.3470 2.2084 13.3464 0.8889 32.5927 62.9815 0.0618 2.7459 0.1927 0.1636 0.2303 3.9754 7.6798 2.1967 1.5351 5.1291 0.0806 0.2159 1.6136 5.1243 0.5087 3.3736 0.3958 0.2668 5.2689 15.1591 1.1124 0.1436 6.3740 25.5278 6.2179 4.7606 9.5841 2.9383 23.7646 4.8864 6.1472 19.6990 7.7975 1.3833 13.9724 88.0803 3.9750 18.0815 57.9841 10.4869 36.5167 67.8225 4.5013 34.7228 55.6755 88.6015 4.9757 76.7507 16.6330 72.1345 77.4943 55.7730 10.0297 7.9026 11.4437 49.0321 25.5506 1.6816</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="39">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</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="12987">0.00 0.00 0.04 0.00 -0.02 0.03 0.01 0.06 0.12 -0.01 -0.01 -0.11 0.01 0.03 0.11 -0.01 -0.04 -0.12 0.00 0.04 -0.02 0.00 -0.04 0.00 0.00 -0.02 0.01 0.01 -0.02 0.00 0.00 -0.01 -0.01 0.08 -0.10 0.13 -0.08 0.10 -0.14 0.08 -0.09 0.12 -0.09 0.11 -0.14 -0.01 0.01 -0.01 0.00 -0.12 0.05 0.01 0.16 0.10 0.02 0.04 0.21 -0.02 -0.07 -0.17 -0.01 0.09 -0.14 0.02 0.09 0.18 0.01 -0.07 0.15 -0.02 -0.14 -0.09 -0.02 -0.02 -0.21 0.00 0.02 -0.03 0.00 0.14 -0.05 0.01 0.07 0.03 -0.01 -0.04 -0.05 0.01 -0.09 0.01 -0.01 -0.02 0.02 0.00 -0.01 0.00 0.01 -0.02 0.00 0.02 -0.02 0.00 0.15 -0.18 0.23 -0.14 0.17 -0.24 0.14 -0.17 0.23 -0.15 0.19 -0.25 -0.01 0.02 -0.01 -0.01 -0.05 -0.11 0.01 0.01 -0.04 -0.01 -0.02 -0.05 -0.03 0.02 0.07 0.02 0.05 0.02 -0.01 0.08 0.15 -0.02 0.05 0.14 0.00 -0.08 -0.14 0.00 -0.07 -0.13 -0.01 -0.10 -0.15 0.00 -0.04 -0.06 0.11 -0.01 0.00 -0.10 -0.01 -0.01 0.12 0.05 0.09 -0.08 0.05 0.08 0.03 0.08 0.14 0.06 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                            dataType="xsd:double"
                            dictRef="cc:rottemp"
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                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.91296 0.13506 0.13184</array>
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                     <array dataType="xsd:double" dictRef="cc:vibtemp" size="111">23.62 41.88 60.03 78.09 126.89 147.56 164.28 249.16 277.01 323.19 346.52 460.33 467.59 485.87 553.59 580.13 622.26 651.16 661.89 725.79 818.37 834.91 889.05 921.27 1014.42 1092.25 1093.65 1122.83 1136.40 1165.11 1211.98 1223.40 1235.44 1267.98 1284.79 1316.34 1320.09 1380.70 1401.52 1424.15 1426.71 1464.23 1477.83 1491.42 1501.37 1508.24 1521.60 1533.70 1543.64 1581.88 1601.77 1622.80 1646.57 1684.97 1692.36 1707.38 1712.89 1750.68 1777.37 1798.05 1804.91 1811.25 1818.84 1842.70 1875.40 1879.62 1907.30 1909.62 1914.97 1918.61 1926.09 1929.01 1951.00 1985.52 1989.01 2071.97 2090.20 2098.55 2105.92 2107.63 2111.48 2115.79 2125.73 2128.93 2134.93 2148.69 2292.06 2322.47 4100.72 4239.01 4244.19 4262.66 4263.84 4265.71 4267.71 4273.46 4283.29 4302.76 4347.23 4348.42 4352.04 4356.07 4369.28 4383.31 4397.07 4477.76 4480.20 4503.16 4519.51 4547.23 4916.68</array>
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               </property>
               <property dictRef="cc:zeropoint">
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                             dictRef="cc:zpe.correction"
                             units="nonsi:hartree">0.346871</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrener"
                             units="nonsi:hartree">0.362795</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrenthalpy"
                             units="nonsi:hartree">0.363739</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrgfe"
                             units="nonsi:hartree">0.300958</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectzpe"
                             units="nonsi:hartree">-638.904765</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermal"
                             units="nonsi:hartree">-638.888842</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalent"
                             units="nonsi:hartree">-638.887897</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalfe"
                             units="nonsi:hartree">-638.950678</scalar>
                  </list>
               </property>
               <property>
                  <module cmlx:templateRef="l716.thermoprops">
                     <list cmlx:templateRef="total">
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                        <scalar dataType="xsd:double" dictRef="cc:cv.total">62.109</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.total">132.133</scalar>
                     </list>
                     <list cmlx:templateRef="elect">
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                        <scalar dataType="xsd:double" dictRef="cc:cv.elect">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.elect">0.000</scalar>
                     </list>
                     <list cmlx:templateRef="trans">
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                        <scalar dataType="xsd:double" dictRef="cc:cv.trans">2.981</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.trans">42.030</scalar>
                     </list>
                     <list cmlx:templateRef="rot">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.rot">0.889</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.rot">2.981</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.rot">33.511</scalar>
                     </list>
                     <list cmlx:templateRef="vib">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">225.880</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.vib">56.147</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.vob">56.592</scalar>
                     </list>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">1</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.593</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.986</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">7.026</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">2</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.593</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.984</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">5.889</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">3</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.594</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.981</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">5.176</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">4</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.976</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">4.655</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">5</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.601</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.957</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.700</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">6</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.605</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.947</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.405</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">7</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.607</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.938</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.197</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">8</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.627</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.875</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.401</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">9</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.635</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.850</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.203</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">10</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.649</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.804</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.921</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">11</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.658</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.778</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.797</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">12</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.706</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.635</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.310</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">13</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.709</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.625</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.285</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">14</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.718</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.600</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.223</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">15</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.754</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.503</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.020</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">16</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.769</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.463</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.951</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">17</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.793</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.399</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.851</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">18</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.811</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.355</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.788</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">19</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.818</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.339</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.766</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">20</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.860</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.240</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.647</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">21</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.925</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.099</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.507</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">22</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.937</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.074</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.485</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">23</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.978</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">0.994</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.420</scalar>
                        </list>
                     </list>
                     <list cmlx:templateRef="totalv0">
                        <scalar dataType="xsd:double" dictRef="cc:q.v0">0.131413e+22</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.v0">21.118637</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.v0">48.627458</scalar>
                     </list>
                     <list cmlx:templateRef="vibv0">
                        <scalar dataType="xsd:double" dictRef="cc:q.vibv0">0.222130e+07</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.vibv0">6.346607</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.vibv0">14.613603</scalar>
                     </list>
                     <list cmlx:templateRef="elect">
                        <scalar dataType="xsd:double" dictRef="cc:q.elect">0.100000e+01</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.elect">0.000000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.elect">0.000000</scalar>
                     </list>
                     <list cmlx:templateRef="trans">
                        <scalar dataType="xsd:double" dictRef="cc:q.trans">0.125804e+09</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.trans">8.099694</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.trans">18.650235</scalar>
                     </list>
                     <list cmlx:templateRef="rot">
                        <scalar dataType="xsd:double" dictRef="cc:q.rot">0.470257e+07</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.rot">6.672336</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.rot">15.363621</scalar>
                     </list>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.irspectrum">
                     <scalar cmlx:templateRef="discard"
                             dataType="xsd:string"
                             dictRef="g:irspectrum">000289901</scalar>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.8746 -0.8774 -0.1118</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.2439</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-96.6008 -98.6972 -96.4122</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">2.5654 -2.0969 4.2317</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">0.6359 -1.4604 0.8245 2.5654 -2.0969 4.2317</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-1.8831 -1.0295 -1.2576 4.7288 21.9279 -25.2369 -11.4485 0.1075 0.9013 15.8597</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-9862.2649 -628.4517 -369.4411 143.4351 -204.2811 10.0419 15.4167 1.6276 12.2025 -1764.0556 -1751.7334 -164.7174 84.8760 4.9360 -10.6904</array>
                  </list>
               </property>
               <property dictRef="cc:virtualorbs">
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               </property>
               <property dictRef="cc:occupiedorbs">
                  <array dataType="xsd:string" delimiter="|" size="60">(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
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                  <scalar dataType="xsd:string" dictRef="cc:electronicstate">1-A</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-639.2516362</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.723E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">5.601E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:ZeroPoint">0.3468714</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Thermal">0.3627946</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C15H23N1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.3567693 0.325993 -0.0770831</array>
                  <array dataType="xsd:double"
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                  <atom elementType="H"
                        id="a35"
                        x3="3.419533"
                        y3="2.338923"
                        z3="0.211764"/>
                  <atom elementType="H"
                        id="a36"
                        x3="3.437101"
                        y3="-1.801306"
                        z3="-1.090624"/>
                  <atom elementType="H"
                        id="a37"
                        x3="5.715199"
                        y3="2.050126"
                        z3="1.170423"/>
                  <atom elementType="H"
                        id="a38"
                        x3="5.73286"
                        y3="-2.094989"
                        z3="-0.136051"/>
                  <atom elementType="H"
                        id="a39"
                        x3="6.882403"
                        y3="-0.170367"
                        z3="1.001941"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a28" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a23" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a24" order="S"/>
                  <bond atomRefs2="a6 a25" order="S"/>
                  <bond atomRefs2="a7 a27" order="S"/>
                  <bond atomRefs2="a7 a26" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a29" order="S"/>
                  <bond atomRefs2="a8 a30" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a32" order="S"/>
                  <bond atomRefs2="a9 a31" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a33" order="S"/>
                  <bond atomRefs2="a10 a34" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a35" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a36" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a37" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a38" order="S"/>
                  <bond atomRefs2="a16 a39" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">194.16719999999992</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C15H23N/c1-3-8-14(9-4-1)10-7-13-16-15-11-5-2-6-12-15/h1,3-4,8-9,15-16H,2,5-7,10-13H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,7,14,15,5,6,9,12,13,10,3,4,8,11,2,1/E:(3,4)(5,6)(8,9)(11,12)/CRV:1.3,3.3,4.3,8.3,9.3,14.3/rA:39NCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s3;s4;s5s6;s1;s8;s9;s10;s11;s11;s12;s13;s14s15;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s1;s8;s8;s9;s9;s10;s10;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
