<?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-KIMIK2030</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000296293</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">17-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="-1.74329"
                        y3="-0.12648"
                        z3="0.42159"/>
                  <atom elementType="N"
                        id="a2"
                        x3="4.11797"
                        y3="-0.4346"
                        z3="0.15139"/>
                  <atom elementType="C"
                        id="a3"
                        x3="1.26879"
                        y3="0.19586"
                        z3="-0.21332"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.0893"
                        y3="0.68054"
                        z3="-1.07855"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.15148"
                        y3="-0.21978"
                        z3="-0.95425"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.90887"
                        y3="-1.07904"
                        z3="-0.79695"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.34559"
                        y3="1.29504"
                        z3="-0.10928"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.81368"
                        y3="-1.15945"
                        z3="0.63286"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.42525"
                        y3="1.18789"
                        z3="0.66781"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-4.18457"
                        y3="-0.50346"
                        z3="0.3519"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.93417"
                        y3="1.01537"
                        z3="0.37995"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.10433"
                        y3="-1.53152"
                        z3="0.05645"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.53728"
                        y3="0.81511"
                        z3="0.73485"/>
                  <atom elementType="H"
                        id="a14"
                        x3="0.88025"
                        y3="-0.03041"
                        z3="0.81148"/>
                  <atom elementType="H"
                        id="a15"
                        x3="0.39225"
                        y3="0.73216"
                        z3="-2.14145"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-0.17449"
                        y3="1.7179"
                        z3="-0.79069"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-1.87925"
                        y3="0.03994"
                        z3="-1.75255"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.85539"
                        y3="-1.27892"
                        z3="-1.12465"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.25038"
                        y3="-0.88826"
                        z3="-1.8330"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.16229"
                        y3="-1.8913"
                        z3="-0.85338"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.92183"
                        y3="2.21238"
                        z3="0.33536"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.70204"
                        y3="1.56821"
                        z3="-1.12185"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.7406"
                        y3="-1.47326"
                        z3="1.69626"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-2.64983"
                        y3="-2.06299"
                        z3="0.0206"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.97717"
                        y3="2.00427"
                        z3="0.0728"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.25554"
                        y3="1.43633"
                        z3="1.73695"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-4.92975"
                        y3="-0.80407"
                        z3="1.1052"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-4.58328"
                        y3="-0.82033"
                        z3="-0.62534"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-4.21009"
                        y3="1.47919"
                        z3="-0.58082"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-4.54371"
                        y3="1.51091"
                        z3="1.15193"/>
                  <atom elementType="H"
                        id="a31"
                        x3="2.74546"
                        y3="-1.8751"
                        z3="1.05083"/>
                  <atom elementType="H"
                        id="a32"
                        x3="3.60441"
                        y3="-2.39817"
                        z3="-0.42852"/>
                  <atom elementType="H"
                        id="a33"
                        x3="4.33919"
                        y3="1.58541"
                        z3="0.72231"/>
                  <atom elementType="H"
                        id="a34"
                        x3="3.21974"
                        y3="0.6904"
                        z3="1.79281"/>
                  <atom elementType="H"
                        id="a35"
                        x3="4.89507"
                        y3="-0.74907"
                        z3="0.74379"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a2 a35" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a13 a33" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
               </bondArray>
               <formula concise="C11H22N2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">160.1311</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/C11H22N2/c1-2-9-13(8-1)10-5-11-3-6-12-7-4-11/h11-12H,1-10H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,6,7,4,12,13,8,9,5,3,2,1/E:(1,2)(3,4)(6,7)(8,9)/rA:35NNCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s4;s3;s3;s1;s1;s8;s9s10;s2s6;s2s7;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s2;/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-5924.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=000296293.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,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">000296293</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">14 14 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="35">14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="35">2 2 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="35">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="36">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="36">1 1 1 2 2 2 3 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="36">5 8 9 12 13 35 4 6 7 14 5 15 16 17 18 12 19 20 13 21 22 10 23 24 11 25 26 11 27 28 29 30 31 32 33 34</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="36">1.5006 1.5025 1.5011 1.4966 1.4965 1.0265 1.541 1.5413 1.5422 1.1191 1.538 1.1064 1.1084 1.111 1.1129 1.5369 1.1074 1.1047 1.5372 1.104 1.1077 1.5455 1.1111 1.1037 1.5458 1.1051 1.1107 1.5396 1.1014 1.102 1.102 1.1014 1.1116 1.1119 1.112 1.1116</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="36">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="72">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="72">5 5 8 12 12 13 4 4 4 6 6 7 3 3 3 5 5 15 1 1 1 4 4 17 3 3 3 12 12 19 3 3 3 13 13 21 1 1 1 10 10 23 1 1 1 11 11 25 8 8 8 11 11 27 9 9 9 10 10 29 2 2 2 6 6 31 2 2 2 7 7 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="72">1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="72">8 9 9 13 35 35 6 7 14 7 14 14 5 15 16 15 16 16 4 17 18 17 18 18 12 19 20 19 20 20 13 21 22 21 22 22 10 23 24 23 24 24 11 25 26 25 26 26 11 27 28 27 28 28 10 29 30 29 30 30 6 31 32 31 32 32 7 33 34 33 34 34</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="72">111.539 112.5814 104.79 111.9631 108.9546 108.9406 111.4322 110.3724 108.1809 108.9722 108.886 108.9496 112.8291 110.1503 109.3108 109.016 109.5641 105.7234 110.8459 112.7003 107.7273 109.4834 109.2739 106.6631 110.8716 109.8655 110.2963 109.288 109.7286 106.696 110.8424 110.5719 109.8023 109.6228 109.2391 106.6646 108.3337 106.3724 112.2768 110.6215 112.2295 106.8544 108.3728 111.9821 106.5194 112.2077 110.6944 106.9233 105.7327 111.0972 111.1061 111.5198 111.018 106.4542 105.7986 111.0878 111.068 111.0159 111.5072 106.4491 110.259 112.8592 107.118 109.6695 109.7004 107.1249 110.3312 107.113 112.8447 109.6683 109.6461 107.1247</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="72">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="111">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="111">8 8 8 9 9 9 5 5 5 9 9 9 5 5 5 8 8 8 13 13 13 35 35 35 12 12 12 35 35 35 6 6 6 7 7 7 14 14 14 4 4 4 7 7 7 14 14 14 4 4 4 6 6 6 14 14 14 3 3 3 15 15 15 16 16 16 3 3 3 19 19 19 20 20 20 3 3 3 21 21 21 22 22 22 1 1 1 23 23 23 24 24 24 1 1 1 25 25 25 26 26 26 8 8 8 27 27 27 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="111">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="111">5 5 5 5 5 5 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="111">4 17 18 4 17 18 10 23 24 10 23 24 11 25 26 11 25 26 6 31 32 6 31 32 7 33 34 7 33 34 5 15 16 5 15 16 5 15 16 12 19 20 12 19 20 12 19 20 13 21 22 13 21 22 13 21 22 1 17 18 1 17 18 1 17 18 2 31 32 2 31 32 2 31 32 2 33 34 2 33 34 2 33 34 11 27 28 11 27 28 11 27 28 10 29 30 10 29 30 10 29 30 9 29 30 9 29 30 9 29 30</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="111">-170.719 66.1777 -51.2118 71.8051 -51.2982 -168.6876 -96.1144 144.9345 28.3881 25.9708 -92.9802 150.4734 95.6487 -28.6536 -145.2144 -25.7538 -150.0561 93.3832 58.0276 -64.9953 177.346 178.5952 55.5723 -62.0864 -57.9866 -177.3038 65.0491 -178.5623 62.1204 -55.5266 72.3357 -49.7403 -165.4907 -166.4437 71.4803 -44.27 -47.3289 -169.4048 74.8448 178.6238 57.7166 -59.6267 56.5903 -64.3169 178.3398 -62.1303 176.9625 59.6192 -179.1632 59.0539 -58.3778 -56.4907 -178.2737 64.2947 62.19 -59.5929 -177.0246 67.3686 -167.6898 -51.2066 -169.9194 -44.9779 71.5054 -54.6626 70.279 -173.2378 -57.3919 67.4754 -175.129 63.856 -171.2766 -53.881 -179.4734 -54.6061 62.7895 57.2421 174.9968 -67.6405 179.5794 -62.6659 54.6969 -63.8763 53.8784 171.2411 -16.324 -137.4662 104.2167 99.9062 -21.236 -139.5531 -140.8547 98.0031 -20.3139 15.789 -104.7795 136.9406 139.9567 19.3883 -98.8917 -100.6817 138.7498 20.4698 0.3277 120.9431 -120.5391 121.1957 -118.189 0.3289 -120.2704 0.3449 118.8628</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="111">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">210</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">210</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">35</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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= 7503 NPrTT= 36924 LenC2= 6971 LenP2D= 23257.</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= 174 RedAO= T EigKep= 1.63D-03 NBF= 174</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174</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 13 out of a maximum of 210</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="99">0.00020 0.00106 0.00279 0.00427 0.00474 0.00506 0.00579 0.00766 0.01057 0.02107 0.02164 0.02217 0.02753 0.03323 0.03745 0.03875 0.04168 0.04308 0.04449 0.04555 0.04744 0.04790 0.04825 0.04984 0.05013 0.05063 0.05444 0.05500 0.05596 0.05804 0.05909 0.06062 0.06138 0.06436 0.06830 0.06868 0.06986 0.07999 0.08088 0.08327 0.08391 0.08520 0.08618 0.08727 0.08747 0.08972 0.09192 0.09313 0.09584 0.11565 0.11917 0.12266 0.12569 0.12825 0.14107 0.14702 0.15717 0.17667 0.18561 0.20668 0.20771 0.22856 0.23695 0.25096 0.26019 0.26312 0.27472 0.27755 0.27928 0.28502 0.28997 0.29285 0.30144 0.30985 0.31559 0.31893 0.32071 0.32229 0.32392 0.32410 0.32426 0.32474 0.32500 0.32639 0.32785 0.32841 0.32884 0.32951 0.33000 0.33208 0.33224 0.33319 0.33454 0.33460 0.33529 0.33552 0.34630 0.37311 0.43199</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.26613807D-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">0.00074077 0.00000033</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000068 0.00000065</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="219">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="219">2.81947 2.81758 2.82185 2.79808 2.79740 1.94307 2.92448 2.92990 2.92978 2.09866 2.92055 2.09899 2.09797 2.11481 2.09027 2.91699 2.09553 2.09170 2.91637 2.09526 2.09533 2.95825 2.09387 2.08519 2.97729 2.08398 2.09142 2.95569 2.08668 2.08834 2.08663 2.08722 2.11927 2.09049 2.09042 2.11971 1.98435 1.98530 1.79687 1.96530 1.96089 1.96111 1.96680 1.93320 1.87316 1.91075 1.88047 1.89722 2.00557 1.91126 1.89693 1.88556 1.90674 1.85168 1.96457 1.96388 1.86971 1.89490 1.90789 1.85929 1.94030 1.91013 1.92760 1.89688 1.90190 1.88596 1.94495 1.92114 1.91095 1.91164 1.89401 1.87978 1.85606 1.89245 1.93324 1.91301 1.98388 1.88356 1.86914 1.93275 1.89680 1.97071 1.91502 1.87856 1.80952 1.95567 1.92503 1.96387 1.93184 1.87839 1.82325 1.94568 1.93321 1.94005 1.94990 1.87308 1.91641 1.96029 1.89663 1.88910 1.92371 1.87742 1.91132 1.89733 1.96048 1.92512 1.89149 1.87798 -2.89151 1.24377 -0.79387 1.34228 -0.80563 -2.84327 -1.45819 2.76906 0.70532 0.69765 -1.35829 2.86116 1.53884 -0.61671 -2.67671 -0.61638 -2.77192 1.45126 1.05608 -1.04682 -3.12180 -2.99164 1.18864 -0.88634 -1.05399 3.12482 1.04857 2.99385 0.88947 -1.18677 1.11805 -1.00741 -3.02298 -3.01792 1.13982 -0.87576 -0.94932 -3.07478 1.19283 3.09425 0.99870 -1.07548 0.93454 -1.16101 3.04800 -1.12585 3.06178 0.98760 -3.11736 1.04133 -1.02189 -0.93803 -3.06253 1.15744 1.11189 -1.01261 -3.07583 1.01440 -3.08276 -1.06107 -3.12945 -0.94343 1.07827 -1.12248 1.06354 3.08524 -0.98671 1.15879 -3.07555 1.11669 -3.02101 -0.97216 -3.11517 -0.96968 1.07917 0.98831 3.07570 -1.15576 3.11831 -1.07749 0.97424 -1.11713 0.97026 3.02199 -0.50453 -2.62675 1.56422 1.53774 -0.58449 -2.67669 -2.63624 1.52472 -0.56749 0.30161 -1.79515 2.40360 2.43359 0.33683 -1.74761 -1.75416 2.43226 0.34783 0.11839 2.21892 -1.97242 2.23511 -1.94754 0.14431 -1.94566 0.15488 2.24672</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">0.000030 0.000005 0.003430 0.000741</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">-2.899226e-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="36">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="36">1 1 1 2 2 2 3 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="36">5 8 9 12 13 35 4 6 7 14 5 15 16 17 18 12 19 20 13 21 22 10 23 24 11 25 26 11 27 28 29 30 31 32 33 34</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="36">1.492 1.491 1.4933 1.4807 1.4803 1.0282 1.5476 1.5504 1.5504 1.1106 1.5455 1.1107 1.1102 1.1191 1.1061 1.5436 1.1089 1.1069 1.5433 1.1088 1.1088 1.5654 1.108 1.1034 1.5755 1.1028 1.1067 1.5641 1.1042 1.1051 1.1042 1.1045 1.1215 1.1062 1.1062 1.1217</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="36">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="72">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="72">5 5 8 12 12 13 4 4 4 6 6 7 3 3 3 5 5 15 1 1 1 4 4 17 3 3 3 12 12 19 3 3 3 13 13 21 1 1 1 10 10 23 1 1 1 11 11 25 8 8 8 11 11 27 9 9 9 10 10 29 2 2 2 6 6 31 2 2 2 7 7 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="72">1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="72">8 9 9 13 35 35 6 7 14 7 14 14 5 15 16 15 16 16 4 17 18 17 18 18 12 19 20 19 20 20 13 21 22 21 22 22 10 23 24 23 24 24 11 25 26 25 26 26 11 27 28 27 28 28 10 29 30 29 30 30 6 31 32 31 32 32 7 33 34 33 34 34</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="72">113.6948 113.7493 102.9533 112.6033 112.3507 112.3635 112.6894 110.7639 107.3241 109.4777 107.7427 108.7026 114.9106 109.5071 108.6862 108.0344 109.2483 106.0933 112.5615 112.5221 107.1265 108.5698 109.3143 106.5294 111.1709 109.4426 110.4432 108.683 108.971 108.0576 111.4376 110.0732 109.4897 109.5291 108.5189 107.7034 106.3443 108.4295 110.7666 109.6074 113.6681 107.9202 107.0938 110.7384 108.6785 112.9133 109.7225 107.6333 103.6777 112.0517 110.2962 112.5216 110.6862 107.6241 104.4644 111.4793 110.765 111.1564 111.7209 107.3198 109.8025 112.3166 108.6688 108.2373 110.2207 107.5683 109.5108 108.7088 112.3272 110.3014 108.3745 107.6006</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="72">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="110">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="110">8 8 8 9 9 9 5 5 5 9 9 9 5 5 5 8 8 8 13 13 13 35 35 35 12 12 12 35 35 35 6 6 6 7 7 7 14 14 14 4 4 4 7 7 7 14 14 14 4 4 4 6 6 6 14 14 14 3 3 3 15 15 15 16 16 16 3 3 3 19 19 19 20 20 20 3 3 3 21 21 21 22 22 22 1 1 1 23 23 23 24 24 24 1 1 1 25 25 25 26 26 26 8 8 8 27 27 27 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="110">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="110">5 5 5 5 5 5 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="110">4 17 18 4 17 18 10 23 24 10 23 24 11 25 26 11 25 26 6 31 32 6 31 32 7 33 34 7 33 34 5 15 16 5 15 16 5 15 16 12 19 20 12 19 20 12 19 20 13 21 22 13 21 22 13 21 22 1 17 18 1 17 18 1 17 18 2 31 32 2 31 32 2 31 32 2 33 34 2 33 34 2 33 34 11 27 28 11 27 28 11 27 28 10 29 30 10 29 30 10 29 30 9 29 30 9 29 30 9 29</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="110">-165.6713 71.2626 -45.4855 76.9069 -46.1593 -162.9073 -83.5483 158.6552 40.4117 39.9724 -77.8241 163.9324 88.1688 -35.3349 -153.3641 -35.3157 -158.8194 83.1513 60.509 -59.9785 -178.8658 -171.4085 68.1039 -50.7833 -60.3891 179.0387 60.0786 171.5352 50.963 -67.9972 64.0594 -57.7202 -173.2043 -172.9139 65.3066 -50.1775 -54.3922 -176.1717 68.3442 177.2872 57.221 -61.6207 53.5454 -66.5208 174.6375 -64.5066 175.4272 56.5855 -178.6115 59.6637 -58.55 -53.745 -175.4698 66.3166 63.7063 -58.0185 -176.2321 58.1207 -176.6294 -60.7947 -179.3042 -54.0543 61.7804 -64.3133 60.9365 176.7712 -56.5341 66.3935 -176.2163 63.9814 -173.0909 -55.7007 -178.486 -55.5584 61.8319 56.626 176.2244 -66.2201 178.6658 -61.7358 55.8197 -64.0067 55.5918 173.1472 -28.9073 -150.5019 89.6235 88.106 -33.4885 -153.3632 -151.0457 87.3598 -32.5149 17.2811 -102.8547 137.716 139.4346 19.2988 -100.1305 -100.5058 139.3584 19.9291 6.783 127.1349 -113.0112 128.0625 -111.5855 8.2683 -111.4782 8.8738</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="110">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-1.743289"
                                 y3="-0.126478"
                                 z3="0.421592">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="4.117969"
                                 y3="-0.434601"
                                 z3="0.151393">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="1.268787"
                                 y3="0.195864"
                                 z3="-0.213322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.089304"
                                 y3="0.680539"
                                 z3="-1.078554">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.151483"
                                 y3="-0.219778"
                                 z3="-0.954253">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.908867"
                                 y3="-1.079038"
                                 z3="-0.796952">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.345589"
                                 y3="1.295037"
                                 z3="-0.109282">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.813679"
                                 y3="-1.159452"
                                 z3="0.63286">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.425245"
                                 y3="1.187892"
                                 z3="0.667814">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-4.184571"
                                 y3="-0.503463"
                                 z3="0.351901">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.934173"
                                 y3="1.015366"
                                 z3="0.379945">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.104335"
                                 y3="-1.531521"
                                 z3="0.056454">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.537276"
                                 y3="0.815106"
                                 z3="0.734853">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="0.880253"
                                 y3="-0.030406"
                                 z3="0.811475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="0.392248"
                                 y3="0.732157"
                                 z3="-2.141448">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.174487"
                                 y3="1.717903"
                                 z3="-0.790685">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-1.879247"
                                 y3="0.039941"
                                 z3="-1.752547">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.855385"
                                 y3="-1.278921"
                                 z3="-1.124655">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.250384"
                                 y3="-0.888257"
                                 z3="-1.8330">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.162288"
                                 y3="-1.891303"
                                 z3="-0.853383">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.921825"
                                 y3="2.212384"
                                 z3="0.335357">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.702037"
                                 y3="1.568209"
                                 z3="-1.121852">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.740595"
                                 y3="-1.473255"
                                 z3="1.696257">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.649832"
                                 y3="-2.062994"
                                 z3="0.020604">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.97717"
                                 y3="2.004265"
                                 z3="0.072802">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.255537"
                                 y3="1.436331"
                                 z3="1.73695">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.929752"
                                 y3="-0.804065"
                                 z3="1.105197">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.583281"
                                 y3="-0.820329"
                                 z3="-0.625342">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.210088"
                                 y3="1.47919"
                                 z3="-0.580821">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.543706"
                                 y3="1.510909"
                                 z3="1.151931">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.745464"
                                 y3="-1.8751"
                                 z3="1.05083">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.604408"
                                 y3="-2.398172"
                                 z3="-0.428518">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.339185"
                                 y3="1.585409"
                                 z3="0.722306">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.219736"
                                 y3="0.690395"
                                 z3="1.792807">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="4.895068"
                                 y3="-0.749065"
                                 z3="0.743789">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a2 a35" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                        </bondArray>
                        <formula concise="C11H22N2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">160.1311</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H22N2/c1-2-9-13(8-1)10-5-11-3-6-12-7-4-11/h11-12H,1-10H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,6,7,4,12,13,8,9,5,3,2,1/E:(1,2)(3,4)(6,7)(8,9)/rA:35NNCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s4;s3;s3;s1;s1;s8;s9s10;s2s6;s2s7;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="630">0.000000 5.875567 0.000000 3.095096 2.940806 0.000000 2.502021 4.357344 1.541011 0.000000 1.500629 5.388481 2.565043 1.538042 0.000000 3.966165 2.488933 1.541331 2.546806 3.182580 0.000000 4.361359 2.490167 1.542241 2.531387 3.903608 2.509950 0.000000 1.502466 6.986055 4.383997 3.839507 2.482904 4.934903 5.761366 0.000000 1.501086 6.761126 3.925098 3.103251 2.497019 5.105785 4.834896 2.379522 0.000000 2.471201 8.305246 5.526993 4.659836 3.314534 6.227450 6.788982 1.545511 2.460835 0.000000 2.470934 8.184842 5.300410 4.292749 3.324008 6.317652 6.304996 2.459534 1.545800 1.539587 0.000000 5.060329 1.496563 2.534931 3.907923 4.566638 1.536941 2.931313 5.957648 6.192352 7.366977 7.492121 0.000000 5.372995 1.496462 2.535456 3.898085 5.090042 2.930175 1.537210 6.651610 5.974539 7.842971 7.482554 2.480790 0.000000 2.654093 3.328947 1.119091 2.168698 2.698446 2.178236 2.179863 3.866753 3.525791 5.107586 4.945559 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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.9568298 0.3271324 0.3086245</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
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                        <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>
                     </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="174">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="174">1   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  H  1S|2S|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="174">1.15956 0.83071 0.84518 0.76010 1.06294 0.87971 1.02306 0.28268 0.04762 0.21222 1.15948 0.83088 0.84345 0.78069 0.94428 0.90346 1.16170 0.16476 0.08140 0.40177 1.17431 0.81414 0.72324 0.53929 0.86345 0.85692 0.90021 -0.00560 -0.02440 0.11817 1.17430 0.81409 0.72393 0.65088 0.86979 0.89021 0.90179 0.10152 0.15581 0.18976 1.17437 0.81413 0.73129 0.63698 0.88699 0.92351 0.80632 0.12865 0.17470 0.09455 1.17428 0.81419 0.72512 0.61400 0.88450 0.89110 0.89161 0.10422 0.14789 0.16705 1.17428 0.81417 0.72415 0.62625 0.87511 0.88719 0.90343 0.08122 0.17128 0.16498 1.17437 0.81418 0.73561 0.61659 0.81382 0.86714 0.94099 0.09049 0.12961 0.21237 1.17436 0.81418 0.73478 0.62212 0.85414 0.83181 0.93909 0.09391 0.11336 0.21913 1.17430 0.81426 0.72824 0.59561 0.88771 0.85292 0.92496 0.13699 0.08702 0.26235 1.17430 0.81425 0.72776 0.60019 0.87159 0.86959 0.92485 0.11078 0.11267 0.25331 1.17435 0.81423 0.72993 0.63677 0.85301 0.85133 0.91702 0.12134 0.13434 0.21214 1.17435 0.81423 0.72982 0.63467 0.89809 0.82839 0.89456 0.16745 0.11098 0.19210 0.50849 0.25919 0.51457 0.28388 0.51554 0.29135 0.51797 0.29141 0.51585 0.27899 0.51246 0.28436 0.51662 0.29375 0.51573 0.29400 0.51238 0.28483 0.51616 0.26635 0.51683 0.27115 0.51670 0.27106 0.51642 0.26193 0.51671 0.25569 0.51770 0.25422 0.51762 0.25646 0.51659 0.25736 0.51540 0.30111 0.51534 0.27578 0.51541 0.27562 0.51561 0.30156 0.51362 0.23049</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-1.7037 -0.0818 0.4975</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.7767</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-81.2295 -79.4375 -81.9058</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-1.2776 5.4508 0.1951</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-0.3719 1.4201 -1.0482 -1.2776 5.4508 0.1951</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-19.5522 -5.1069 -2.6553 3.0858 -8.0008 32.0901 -2.6422 -0.7016 -1.3135 -2.5404</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4063.3833 -617.7047 -353.4006 36.5173 202.0541 61.7774 -12.1470 71.9740 -19.6860 -751.9548 -721.6969 -163.5253 -15.2001 26.1155 19.3312</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="-1.722064"
                                 y3="-0.140583"
                                 z3="0.408816">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="4.063005"
                                 y3="-0.519642"
                                 z3="0.117799">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="1.265279"
                                 y3="0.293281"
                                 z3="-0.211606">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.089646"
                                 y3="0.781715"
                                 z3="-1.09154">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.198292"
                                 y3="-0.066023"
                                 z3="-0.986231">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.777251"
                                 y3="-1.111074"
                                 z3="-0.623335">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.439868"
                                 y3="1.30436"
                                 z3="-0.25302">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.7468"
                                 y3="-1.205155"
                                 z3="0.607999">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.433392"
                                 y3="1.095663"
                                 z3="0.851002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-4.113135"
                                 y3="-0.592289"
                                 z3="0.151793">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.94287"
                                 y3="0.937733"
                                 z3="0.428187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.990927"
                                 y3="-1.534624"
                                 z3="0.231249">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.634906"
                                 y3="0.815595"
                                 z3="0.592379">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="0.89113"
                                 y3="0.224623"
                                 z3="0.831775">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="0.404951"
                                 y3="0.797297"
                                 z3="-2.156473">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.141873"
                                 y3="1.833951"
                                 z3="-0.823707">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-1.952482"
                                 y3="0.340638"
                                 z3="-1.706112">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.981951"
                                 y3="-1.101735"
                                 z3="-1.308731">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.081787"
                                 y3="-1.094987"
                                 z3="-1.689482">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.97478"
                                 y3="-1.864535"
                                 z3="-0.50706">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.1036"
                                 y3="2.293725"
                                 z3="0.11771">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.779298"
                                 y3="1.434387"
                                 z3="-1.30055">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.791428"
                                 y3="-1.450816"
                                 z3="1.687527">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.468703"
                                 y3="-2.12292"
                                 z3="0.062165">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.958976"
                                 y3="1.993877"
                                 z3="0.421702">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.360131"
                                 y3="1.171895"
                                 z3="1.952669">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.966781"
                                 y3="-1.028637"
                                 z3="0.699695">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.276319"
                                 y3="-0.778643"
                                 z3="-0.92519">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.175074"
                                 y3="1.533577"
                                 z3="-0.471979">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.613653"
                                 y3="1.28464"
                                 z3="1.234195">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.644601"
                                 y3="-1.671819"
                                 z3="1.289045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.385127"
                                 y3="-2.506811"
                                 z3="-0.11979">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.485547"
                                 y3="1.51611"
                                 z3="0.495571">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.324832"
                                 y3="0.805479"
                                 z3="1.670326">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="4.940892"
                                 y3="-0.827552"
                                 z3="0.555704">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a2 a35" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                        </bondArray>
                        <formula concise="C11H22N2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">160.1311</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H22N2/c1-2-9-13(8-1)10-5-11-3-6-12-7-4-11/h11-12H,1-10H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,6,7,4,12,13,8,9,5,3,2,1/E:(1,2)(3,4)(6,7)(8,9)/rA:35NNCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s4;s3;s3;s1;s1;s8;s9s10;s2s6;s2s7;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="630">0.000000 5.804773 0.000000 3.081782 2.931999 0.000000 2.526657 4.352426 1.547568 0.000000 1.491997 5.394988 2.607360 1.545488 0.000000 3.775234 2.474620 1.550434 2.578736 3.174536 0.000000 4.455061 2.469628 1.550373 2.549474 3.956230 2.531899 0.000000 1.490997 6.861754 4.360487 3.857656 2.497412 4.689570 5.825851 0.000000 1.493258 6.734238 3.931046 3.199648 2.500082 4.977235 5.001108 2.334746 0.000000 2.446900 8.176533 5.462932 4.593161 3.173069 5.963774 6.833959 1.565438 2.481857 0.000000 2.468829 8.143360 5.286726 4.312203 3.246662 6.166286 6.429448 2.460667 1.575512 1.564081 0.000000 4.918045 1.480679 2.552493 3.941146 4.603108 1.543606 2.932237 5.759514 6.060177 7.166729 7.364026 0.000000 5.444731 1.480321 2.556235 3.924997 5.160336 2.939540 1.543278 6.694016 6.080261 7.887230 7.580539 2.463463 0.000000 2.672274 3.335338 1.110561 2.156819 2.784834 2.164865 2.177430 3.915210 3.436790 5.115895 4.902954 2.804413 2.816890 0.000000 3.461867 4.504220 2.185567 1.110740 2.164527 2.806350 2.832161 4.646036 4.146097 5.260432 5.060014 4.222126 4.241360 3.081226 0.000000 2.813343 4.909870 2.174490 1.110196 2.179985 3.520845 2.696578 4.251069 2.932708 4.754909 4.100979 4.719604 4.160097 2.529357 1.774805 0.000000 2.181190 6.344511 3.548208 2.177736 1.119109 4.146177 4.725778 2.894050 2.709274 2.998430 2.978825 5.630921 6.060326 3.813195 2.443124 2.507375 0.000000 2.102748 5.274978 2.863528 2.177814 1.106123 2.843070 4.314240 2.607536 3.405831 3.492417 3.992913 4.282837 5.348433 3.138378 2.499697 3.091800 1.783335 0.000000 4.447812 2.742719 2.185884 2.801460 3.508881 1.108906 2.819311 5.348440 5.624931 6.482288 6.701714 2.170028 3.356991 3.084765 2.571109 3.777950 4.282129 3.087314 0.000000 3.329235 3.425831 2.197238 2.850916 2.861204 1.106880 3.500417 3.940596 4.714100 5.285790 5.736782 2.172278 3.932955 2.482752 3.182864 3.876336 3.856083 2.247963 1.793263 0.000000 4.543820 3.428454 2.193856 2.793648 4.205898 3.499757 1.108765 6.000743 4.749459 6.854052 6.204426 3.931475 2.180615 2.502230 3.208833 2.477862 4.857229 4.804633 3.840545 4.353814 0.000000 5.066036 2.734565 2.186361 2.775589 4.262774 2.818171 1.108801 6.414631 5.649429 7.329553 6.958645 3.347570 2.167522 3.094433 2.603077 2.986682 4.873449 4.536405 2.652456 3.843019 1.790668 0.000000 2.120224 7.093263 4.806813 4.583448 3.406570 5.131114 6.222795 1.108026 2.704167 2.200558 2.935459 5.963506 6.901720 4.135292 5.481532 4.910817 3.928094 3.517617 5.939615 4.378550 6.359812 6.948812 0.000000 2.146462 6.725831 4.455963 4.038947 2.635129 4.418356 5.994970 1.103434 3.314029 2.248337 3.416831 5.493837 6.794855 4.170340 4.659176 4.675012 3.076103 2.265526 4.983160 3.499765 6.357342 6.484824 1.788205 0.000000 2.147606 6.532564 3.699856 2.820654 2.608468 4.969126 4.503390 3.299875 1.102794 3.376611 2.247513 6.081787 5.719179 3.379574 3.696883 2.208729 2.694593 3.678558 5.506900 4.935268 4.084953 5.072517 3.763136 4.163785 0.000000 2.124431 6.890915 4.312731 3.926939 3.394031 5.381976 5.284184 2.758263 1.106730 3.070590 2.209964 6.238778 6.157744 3.567131 4.966996 3.614865 3.774102 4.207791 6.175326 5.137295 4.954843 6.088191 2.671128 3.800211 1.783379 0.000000 3.376601 9.062820 6.435566 5.661567 4.239160 6.873075 7.823617 2.228874 3.309623 1.104222 2.233544 7.987526 8.797825 5.991930 6.351947 5.813338 4.092532 4.462957 7.442774 6.120223 7.833714 8.370735 2.426150 2.800766 4.273144 3.634131 0.000000 2.951426 8.408283 5.689247 4.639401 3.160033 6.070200 7.063844 2.207263 3.172422 1.105101 2.211054 7.397413 8.211705 5.549414 5.090573 4.891789 2.694967 3.332320 6.411687 5.378479 7.157545 7.404062 3.079449 2.459558 3.856302 3.969691 1.783111 0.000000 3.097720 8.510551 5.586016 4.374584 3.418246 6.515155 6.622533 3.272150 2.230583 2.216356 1.104195 7.826874 7.914806 5.392546 4.935206 4.059636 2.808220 4.223867 6.894924 6.170040 6.351952 7.004260 3.935040 4.070256 2.433440 3.050205 2.926527 2.358392 0.000000 3.327732 8.932310 6.134736 5.270958 4.291769 7.073437 7.208631 3.174325 2.221731 2.223730 1.104511 8.172135 8.286777 5.620339 6.076226 4.953133 4.076564 5.034930 7.683713 6.646793 6.883769 7.816846 3.317940 4.193558 2.865392 2.367969 2.400342 3.005640 1.779144 0.000000 4.710334 2.170530 2.831272 4.267882 4.745870 2.173460 3.358202 5.454247 5.799729 6.937270 7.137620 1.121471 2.766455 2.623023 4.794180 4.951624 5.844153 4.497256 3.085631 2.459966 4.170162 4.046315 5.455093 5.277747 5.948322 5.794346 7.661210 7.321184 7.738458 7.837468 0.000000 5.653482 2.113010 3.513218 4.755933 5.264589 2.187900 3.928904 6.310667 6.911977 7.743583 8.115707 1.106241 3.407045 3.819192 4.893532 5.637148 6.254155 4.739113 2.481103 2.524335 4.974320 4.158637 6.521607 5.869226 7.007770 7.129934 8.521204 7.895124 8.579359 8.954823 1.797333 0.000000 6.425464 2.113182 3.516466 4.730983 6.083166 3.935595 2.188613 7.728180 6.940808 8.860071 8.448507 3.407452 1.106202 3.834163 4.919481 4.822295 6.904879 6.324725 4.167774 4.975893 2.533996 2.478713 7.948444 7.860787 6.462631 7.007491 9.791011 9.168138 8.714517 9.132064 3.765843 4.215861 0.000000 5.287494 2.170526 2.836507 4.253809 5.317467 3.365867 2.175155 6.483510 5.823456 7.719005 7.374272 2.767403 1.121703 2.638838 4.813539 4.392720 6.282233 5.573205 4.055273 4.170459 2.473236 3.085326 6.519187 6.687806 5.557875 5.703751 8.547335 8.186796 7.833784 7.964882 2.597132 3.765557 1.797861 0.000000 6.699887 1.028229 3.918566 5.370079 6.375505 3.388089 3.384406 7.697138 7.626665 9.066085 9.058351 2.099425 2.099256 4.193312 5.529087 5.900921 7.348407 6.215413 3.645115 4.234955 4.240806 3.637930 7.839531 7.538147 7.455642 7.697677 9.910759 9.335546 9.472692 9.808723 2.554120 2.386757 2.388243 2.553590 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.9373909 0.3312110 0.3119124</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= 171 172 172 172 172 MxSgAt= 35 MxSgA2= 35.</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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= 7503 NPrTT= 36924 LenC2= 6985 LenP2D= 23266.</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= 174 RedAO= T EigKep= 1.66D-03 NBF= 174</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174</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= 171 172 172 172 172 MxSgAt= 35 MxSgA2= 35.</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">-540.791240011782</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-540.869103472049</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.077863460267</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-541.080428263327</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.211324791277</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-541.080757688296</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000329424969</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-541.084003498668</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003245810372</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-541.084038570790</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000035072122</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-541.084048296041</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009725251</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-541.084158921987</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000110625946</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-541.084159165310</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000243323</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-541.084159292865</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000127555</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-541.084159359764</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000066899</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-541.084159361852</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002088</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-541.084159361965</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000113</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-541.084159361990</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000025</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-541.084159361995</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">-541.084159362</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">5.383283024164e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.948960788649e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.023477391844e+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=118699061.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      111536 IEndB=      111536 NGot=   939524096 MDV=   823504636</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   823504636 LenY=   823473919</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=  15225 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">-6.70274221e-01 -3.21699627e-02 1.95722844e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="35">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="35">7 7 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</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002984097 -0.003643409 -0.017909064</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011207859 0.000910742 0.003978173</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001288925 0.003992184 0.000097045</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001658435 -0.000879956 0.000377551</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002086229 -0.000846252 0.002942953</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000217311 -0.002446915 0.001596780</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002201070 -0.001052766 0.001569498</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008201918 -0.002205347 0.015048198</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008984454 0.000292883 0.012423700</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008971697 -0.006199225 -0.002376499</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006299850 0.008175941 -0.002212494</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008943086 -0.003124525 -0.007926604</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010964900 0.003787260 -0.006441603</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000949113 0.001169165 -0.005315626</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001812719 -0.000844968 -0.001951170</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000270549 -0.000104111 0.000098986</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003826185 0.001350570 -0.002921038</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001809501 0.004209702 0.001108797</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001412799 0.001646988 -0.000109734</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000168656 -0.002482788 0.001172737</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001429554 0.001719928 0.002282260</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000874192 -0.001294650 -0.000816619</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003578134 -0.000754114 -0.001345859</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003618670 0.001455494 -0.000935572</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001039083 -0.002754339 0.000632447</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002645214 0.001871775 -0.001614312</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001223556 -0.001198970 0.001459535</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000027012 -0.000237708 -0.002110526</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000133447 0.000348783 -0.002026952</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000698594 0.001416301 0.001559682</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002868248 0.000571541 0.004083376</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001594155 0.001446028 0.001702948</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002050976 -0.001595637 0.000957432</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003288197 -0.001619976 0.003499153</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006379986 -0.001079633 -0.000577577</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.017909064</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.004284332</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">-541.090234681569</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-541.090246163266</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000011481697</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-541.090246149550</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000013716</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-541.090246204966</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000055416</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-541.090246206932</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001966</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-541.090246207234</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000302</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-541.090246207251</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000016</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">-541.090246207</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">7</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">5.381593690096e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.949811572285e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.024017168343e+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=118699061.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      111536 IEndB=      111536 NGot=   939524096 MDV=   823504636</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   823504636 LenY=   823473919</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=  15225 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="174">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="174">O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="174">-13.977698 -13.964776 -9.908924 -9.908781 -9.908112 -9.904404 -9.904034 -9.888049 -9.887627 -9.880143 -9.879819 -9.874438 -9.873317 -0.835891 -0.810379 -0.719126 -0.686958 -0.663129 -0.644020 -0.639562 -0.576310 -0.542983 -0.528563 -0.512584 -0.491143 -0.475095 -0.443404 -0.430573 -0.417534 -0.401881 -0.385912 -0.378039 -0.371669 -0.368708 -0.361531 -0.343723 -0.330329 -0.327200 -0.321299 -0.313384 -0.298905 -0.292142 -0.289985 -0.288395 -0.285085 -0.271950 -0.259925 -0.252166 -0.248584 -0.155900 -0.153565 0.071414 0.075594 0.094622 0.098572 0.100342 0.107519 0.114671 0.118581 0.119706 0.122966 0.132198 0.135342 0.144311 0.152528 0.155440 0.157510 0.168621 0.171534 0.178765 0.182951 0.191713 0.195024 0.200033 0.205135 0.214672 0.221204 0.222889 0.227270 0.232168 0.234683 0.240879 0.246613 0.251693 0.269321 0.272814 0.276412 0.282974 0.287745 0.305592 0.308692 0.309310 0.335322 0.343152 0.348568 0.361975 0.366120 0.372049 0.372938 0.379597 0.383954 0.391752 0.410381 0.417566 0.421805 0.442869 0.444488 0.450102 0.468554 0.483953 0.494095 0.504468 0.511512 0.537864 0.550916 0.557792 0.565958 0.590031 0.606063 0.636238 0.689548 0.749306 0.796762 0.835471 0.840895 0.860664 0.880912 0.892379 0.903516 0.933133 0.940651 0.959201 0.965744 0.986689 0.995307 1.012810 1.023323 1.032621 1.045209 1.063184 1.083961 1.095376 1.116720 1.137810 1.149592 1.155958 1.169700 1.175035 1.188591 1.198913 1.217264 1.231994 1.260365 1.268786 1.329265 1.404659 1.474318 1.496345 1.506237 1.516473 1.547979 22.473021 22.503354 22.582805 22.598784 22.602428 22.625196 22.650669 22.680596 22.697398 22.703192 22.710940 31.510621 31.546540</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="174">22.049569 22.049559 15.958081 15.958496 15.958155 15.959116 15.959140 15.958739 15.958311 15.957256 15.958624 15.957167 15.957186 1.652381 1.696491 1.389558 1.485809 1.434994 1.438395 1.494347 1.459206 1.411487 1.456661 1.360299 1.408375 1.144375 1.073794 1.021166 0.987706 1.060120 1.097840 1.089407 1.123826 1.129462 1.115047 1.206672 1.224110 1.200488 1.267791 1.259138 1.264577 1.279385 1.271861 1.283858 1.187194 1.137523 1.186669 1.386978 1.364128 1.728916 1.660254 1.067259 1.110314 1.087738 1.056365 1.165311 1.264972 1.070846 1.211191 1.229991 1.225050 1.146554 1.174145 1.088608 1.069359 1.265874 1.315298 1.275518 1.282182 1.343992 1.267408 1.297536 1.442769 1.317532 1.391149 1.161331 1.315313 1.242503 1.377063 1.504319 1.230297 1.377893 1.486653 1.252743 1.381470 1.246935 1.495276 1.168213 1.202796 1.193328 1.748178 1.467285 1.750924 1.601559 1.683190 1.687868 1.597602 1.883801 1.996805 2.107118 1.739847 1.678962 2.362528 1.940453 2.027946 2.560842 2.551210 1.911522 2.025544 2.408642 2.385085 2.180652 2.265836 2.023041 1.669521 2.090628 1.998706 1.980951 1.835006 1.871449 1.946129 2.316816 2.256774 2.130069 2.590063 2.692512 2.725798 2.844836 2.897384 2.844754 3.018042 3.065328 2.942802 2.968056 2.852841 2.998073 2.760538 2.975898 2.910977 2.643857 2.694844 2.704078 2.602797 2.614176 2.676646 2.706091 2.627968 2.774691 2.665959 2.784442 2.885972 2.701493 2.697125 2.813712 2.713199 2.935638 2.961252 3.558066 3.376403 2.865349 3.525758 57.412784 57.415750 57.403685 57.411297 57.410540 57.390587 57.396623 57.373225 57.388814 57.387891 57.374367 80.073931 80.073002</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">5.381593690096D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT2306S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-04-17T17:21:35.000+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="35">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="35">N N 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="35">-0.103777 -0.271862 0.040265 -0.472086 -0.371488 -0.413945 -0.422054 -0.395171 -0.396876 -0.464354 -0.459301 -0.444462 -0.444635 0.232325 0.201543 0.193104 0.190616 0.205160 0.203174 0.189625 0.190278 0.202784 0.217491 0.212019 0.212239 0.221649 0.227605 0.228087 0.225925 0.226051 0.183491 0.208875 0.208975 0.182837 0.255892</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="46">-9.90440 -9.90403 -9.88805 -9.88763 -9.88014 -9.87982 -9.87444 -9.87332 -0.83589 -0.81038 -0.71913 -0.68696 -0.66313 -0.64402 -0.63956 -0.57631 -0.54298 -0.52856 -0.51258 -0.49114 -0.47510 -0.44340 -0.43057 -0.41753 -0.40188 -0.38591 -0.37804 -0.37167 -0.36871 -0.36153 -0.34372 -0.33033 -0.32720 -0.32130 -0.31338 -0.29891 -0.29214 -0.28998 -0.28839 -0.28508 -0.27195 -0.25992 -0.25217 -0.24858 -0.15590 -0.15357</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="123">0.07141 0.07559 0.09462 0.09857 0.10034 0.10752 0.11467 0.11858 0.11971 0.12297 0.13220 0.13534 0.14431 0.15253 0.15544 0.15751 0.16862 0.17153 0.17876 0.18295 0.19171 0.19502 0.20003 0.20513 0.21467 0.22120 0.22289 0.22727 0.23217 0.23468 0.24088 0.24661 0.25169 0.26932 0.27281 0.27641 0.28297 0.28774 0.30559 0.30869 0.30931 0.33532 0.34315 0.34857 0.36198 0.36612 0.37205 0.37294 0.37960 0.38395 0.39175 0.41038 0.41757 0.42180 0.44287 0.44449 0.45010 0.46855 0.48395 0.49410 0.50447 0.51151 0.53786 0.55092 0.55779 0.56596 0.59003 0.60606 0.63624 0.68955 0.74931 0.79676 0.83547 0.84090 0.86066 0.88091 0.89238 0.90352 0.93313 0.94065 0.95920 0.96574 0.98669 0.99531 1.01281 1.02332 1.03262 1.04521 1.06318 1.08396 1.09538 1.11672 1.13781 1.14959 1.15596 1.16970 1.17504 1.18859 1.19891 1.21726 1.23199 1.26037 1.26879 1.32927 1.40466 1.47432 1.49634 1.50624 1.51647 1.54798 22.47302 22.50335 22.58281 22.59878 22.60243 22.62520 22.65067 22.68060 22.69740 22.70319 22.71094 31.51062 31.54654</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="174">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="174">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="174">-13.97770 -13.96478 -9.90892 -9.90878 -9.90811 -9.90440 -9.90403 -9.88805 -9.88763 -9.88014 -9.87982 -9.87444 -9.87332 -0.83589 -0.81038 -0.71913 -0.68696 -0.66313 -0.64402 -0.63956 -0.57631 -0.54298 -0.52856 -0.51258 -0.49114 -0.47510 -0.44340 -0.43057 -0.41753 -0.40188 -0.38591 -0.37804 -0.37167 -0.36871 -0.36153 -0.34372 -0.33033 -0.32720 -0.32130 -0.31338 -0.29891 -0.29214 -0.28998 -0.28839 -0.28508 -0.27195 -0.25992 -0.25217 -0.24858 -0.15590 -0.15357 0.07141 0.07559 0.09462 0.09857 0.10034 0.10752 0.11467 0.11858 0.11971 0.12297 0.13220 0.13534 0.14431 0.15253 0.15544 0.15751 0.16862 0.17153 0.17876 0.18295 0.19171 0.19502 0.20003 0.20513 0.21467 0.22120 0.22289 0.22727 0.23217 0.23468 0.24088 0.24661 0.25169 0.26932 0.27281 0.27641 0.28297 0.28774 0.30559 0.30869 0.30931 0.33532 0.34315 0.34857 0.36198 0.36612 0.37205 0.37294 0.37960 0.38395 0.39175 0.41038 0.41757 0.42180 0.44287 0.44449 0.45010 0.46855 0.48395 0.49410 0.50447 0.51151 0.53786 0.55092 0.55779 0.56596 0.59003 0.60606 0.63624 0.68955 0.74931 0.79676 0.83547 0.84090 0.86066 0.88091 0.89238 0.90352 0.93313 0.94065 0.95920 0.96574 0.98669 0.99531 1.01281 1.02332 1.03262 1.04521 1.06318 1.08396 1.09538 1.11672 1.13781 1.14959 1.15596 1.16970 1.17504 1.18859 1.19891 1.21726 1.23199 1.26037 1.26879 1.32927 1.40466 1.47432 1.49634 1.50624 1.51647 1.54798 22.47302 22.50335 22.58281 22.59878 22.60243 22.62520 22.65067 22.68060 22.69740 22.70319 22.71094 31.51062 31.54654</array>
                        <matrix cols="174"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
                                rows="174">0.59309 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.10066 0.00359 -0.00285 0.03971 0.00373 -0.01825 0.03342 -0.00024 -0.00254 -0.02962 -0.01316 0.04133 0.01573 -0.00154 0.00674 0.02343 0.00741 0.00123 -0.01093 0.01231 0.00353 0.00324 -0.00316 0.00243 0.00534 0.00421 -0.00474 -0.00811 0.00171 0.00266 0.00167 -0.00025 0.00005 -0.00614 -0.00337 -0.00186 -0.03200 -0.01569 -0.02752 0.00336 0.01017 -0.00639 0.02336 -0.03554 0.01885 0.03310 0.02913 0.02377 -0.01762 -0.00409 0.00885 0.00427 -0.00446 0.01847 -0.00549 0.00643 0.00433 -0.01410 -0.00054 0.00805 -0.00073 -0.01202 0.00198 -0.00018 -0.00363 0.00403 -0.00110 0.00375 -0.00196 -0.00731 -0.00511 -0.00202 0.00438 -0.00162 -0.00460 0.00613 0.00643 -0.00803 0.00265 -0.00676 -0.00893 -0.00994 0.01817 0.01428 -0.01211 -0.00984 0.00341 -0.01067 -0.00687 0.03938 0.03333 -0.00248 -0.00011 -0.01801 -0.00616 0.00469 -0.00006 0.00212 -0.00820 0.00758 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                           <scalar dataType="xsd:string" dictRef="x:label">15  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</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>
                        </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="174">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="174">1   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  H  1S|2S|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="174">1.15949 0.83080 0.83959 0.74927 1.08890 0.89385 1.00305 0.30427 0.03948 0.17385 1.15937 0.83104 0.83373 0.75569 0.93035 0.90157 1.20904 0.12706 0.06611 0.46267 1.17432 0.81415 0.72341 0.54270 0.85889 0.85123 0.90535 -0.00764 -0.02801 0.12056 1.17432 0.81411 0.72383 0.64812 0.86345 0.89054 0.89858 0.09234 0.16625 0.19414 1.17436 0.81415 0.73013 0.64067 0.88857 0.93187 0.79892 0.12242 0.17662 0.08198 1.17429 0.81419 0.72494 0.61911 0.88469 0.88244 0.89310 0.10675 0.14464 0.17250 1.17430 0.81417 0.72395 0.62709 0.86946 0.88694 0.90086 0.06683 0.17480 0.16876 1.17438 0.81416 0.73576 0.62292 0.81601 0.86375 0.93702 0.11807 0.13430 0.20956 1.17437 0.81417 0.73416 0.63351 0.84467 0.84649 0.92809 0.09449 0.12351 0.22592 1.17434 0.81427 0.72725 0.60633 0.88303 0.84568 0.91728 0.14536 0.09968 0.24134 1.17434 0.81426 0.72659 0.61092 0.86610 0.86145 0.91654 0.12078 0.12471 0.22722 1.17435 0.81424 0.72985 0.64033 0.84110 0.86649 0.91380 0.10951 0.13993 0.20877 1.17435 0.81424 0.72993 0.63602 0.90624 0.81616 0.89876 0.17650 0.08713 0.19665 0.51233 0.25877 0.51240 0.28665 0.51473 0.29514 0.51496 0.29553 0.51794 0.27435 0.51207 0.28767 0.51560 0.28696 0.51403 0.30216 0.51188 0.28717 0.51677 0.27317 0.51705 0.25757 0.51763 0.26940 0.51743 0.25877 0.51450 0.27036 0.51635 0.25634 0.51623 0.26048 0.51518 0.26653 0.51165 0.31339 0.51721 0.27470 0.51728 0.27438 0.51186 0.31423 0.50893 0.23184</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="35">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="35">N N 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="35">-0.082540 -0.276633 0.045051 -0.465671 -0.359703 -0.416648 -0.407159 -0.425931 -0.419377 -0.454558 -0.442915 -0.438361 -0.435984 0.228894 0.200950 0.190133 0.189516 0.207710 0.200260 0.197438 0.183816 0.200953 0.210059 0.225383 0.212977 0.223794 0.215144 0.227306 0.223293 0.218287 0.174957 0.208086 0.208339 0.173904 0.259230</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">-4.85912377e-01 8.45984420e-03 1.95796841e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-1.2351 0.0215 0.4977</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.3317</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-79.1453 -79.6698 -82.3187</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.6474 4.2427 0.0702</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">1.2326 0.7081 -1.9407 -0.6474 4.2427 0.0702</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">7.7764 -5.1580 -2.4558 3.8884 -6.6838 29.1647 -5.8280 -0.2086 -1.0083 -2.4913</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3913.4024 -618.5775 -350.0202 24.8517 163.4491 36.9042 3.3366 61.2202 -1.4521 -746.9347 -727.4193 -166.6974 -16.2811 24.1751 14.4861</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">-541.0902462</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">8.576E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.206E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">0.916428,0.5264643,-1.4428923,-0.481343,3.154344,0.0521931</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01[X(C11H22N2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.4859124 0.0084598 0.1957968</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="-1.72206388"
                        y3="-0.14058267"
                        z3="0.40881645">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000006911 0.000001257 0.000020390</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000029755 0.000001096 0.000040507</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000010766 -0.000002659 -0.000003113</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000033717 -0.000016387 -0.000001519</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000020480 0.000010121 -0.000027105</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000002514 -0.000009585 -0.000000545</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000003817 0.000016065 -0.000001335</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000019670 -0.000016351 0.000010893</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000029291 0.000012831 0.000001490</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000016968 0.000009114 -0.000003166</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000020698 -0.000016382 -0.000002756</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000040379 0.000029602 -0.000003075</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000020693 -0.000028320 -0.000021079</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000003007 0.000002050 0.000005545</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000000182 -0.000006803 -0.000006707</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000007097 -0.000003419 -0.000009070</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000003025 -0.000005399 0.000000609</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000007292 -0.000002737 0.000010144</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000001503 0.000001555 0.000000435</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000000864 0.000001211 0.000007941</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000003388 0.000001415 -0.000005663</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000006625 -0.000006579 -0.000002325</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000002727 0.000001771 -0.000005476</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000006036 -0.000007204 0.000002186</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000004124 0.000005235 -0.000009717</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000003774 0.000005908 -0.000011523</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000001932 0.000000145 0.000005799</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000002326 -0.000010748 0.000004130</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000000405 0.000001422 -0.000003459</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000008049 -0.000000881 -0.000004941</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000004959 0.000003429 0.000009232</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000001295 0.000002250 0.000010089</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000002349 0.000006512 -0.000001081</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">-0.000005081 0.000011862 0.000003353</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">-0.000001039 0.000008605 -0.000009088</array>
                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a2"
                        x3="4.0630047"
                        y3="-0.51964158"
                        z3="0.11779947"/>
                  <atom elementType="C"
                        id="a3"
                        x3="1.26527931"
                        y3="0.29328093"
                        z3="-0.2116064"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.08964561"
                        y3="0.78171545"
                        z3="-1.09153979"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.19829163"
                        y3="-0.06602323"
                        z3="-0.98623116"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.77725066"
                        y3="-1.11107356"
                        z3="-0.6233345"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.4398682"
                        y3="1.30436016"
                        z3="-0.25302004"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.74680005"
                        y3="-1.20515452"
                        z3="0.60799899"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.43339199"
                        y3="1.09566314"
                        z3="0.85100155"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-4.11313466"
                        y3="-0.59228948"
                        z3="0.15179316"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.94287002"
                        y3="0.93773258"
                        z3="0.42818657"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.99092715"
                        y3="-1.53462415"
                        z3="0.23124916"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.63490637"
                        y3="0.8155946"
                        z3="0.59237891"/>
                  <atom elementType="H"
                        id="a14"
                        x3="0.89112971"
                        y3="0.22462304"
                        z3="0.83177482"/>
                  <atom elementType="H"
                        id="a15"
                        x3="0.4049511"
                        y3="0.79729709"
                        z3="-2.15647325"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-0.14187262"
                        y3="1.83395081"
                        z3="-0.82370651"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-1.95248222"
                        y3="0.34063801"
                        z3="-1.70611204"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.98195075"
                        y3="-1.10173475"
                        z3="-1.30873077"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.08178747"
                        y3="-1.09498718"
                        z3="-1.68948183"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.97477997"
                        y3="-1.86453529"
                        z3="-0.5070599"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.10359961"
                        y3="2.29372482"
                        z3="0.11770969"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.77929788"
                        y3="1.43438667"
                        z3="-1.30055033"/>
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                        id="a23"
                        x3="-2.79142798"
                        y3="-1.45081554"
                        z3="1.68752706"/>
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                        id="a24"
                        x3="-2.46870339"
                        y3="-2.12292044"
                        z3="0.06216509"/>
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                        id="a25"
                        x3="-1.9589765"
                        y3="1.99387666"
                        z3="0.42170229"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.36013092"
                        y3="1.17189457"
                        z3="1.95266928"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-4.96678057"
                        y3="-1.02863731"
                        z3="0.69969472"/>
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                        x3="-4.2763191"
                        y3="-0.77864335"
                        z3="-0.92518968"/>
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                        id="a29"
                        x3="-4.17507379"
                        y3="1.53357671"
                        z3="-0.47197907"/>
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                        id="a30"
                        x3="-4.61365327"
                        y3="1.28463953"
                        z3="1.23419531"/>
                  <atom elementType="H"
                        id="a31"
                        x3="2.644601"
                        y3="-1.67181919"
                        z3="1.28904511"/>
                  <atom elementType="H"
                        id="a32"
                        x3="3.38512708"
                        y3="-2.506811"
                        z3="-0.11979013"/>
                  <atom elementType="H"
                        id="a33"
                        x3="4.48554687"
                        y3="1.51610987"
                        z3="0.49557088"/>
                  <atom elementType="H"
                        id="a34"
                        x3="3.32483158"
                        y3="0.80547941"
                        z3="1.67032562"/>
                  <atom elementType="H"
                        id="a35"
                        x3="4.94089205"
                        y3="-0.82755182"
                        z3="0.55570427"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a2 a35" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a13 a33" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">160.1311</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C11H22N2/c1-2-9-13(8-1)10-5-11-3-6-12-7-4-11/h11-12H,1-10H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,6,7,4,12,13,8,9,5,3,2,1/E:(1,2)(3,4)(6,7)(8,9)/rA:35NNCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s4;s3;s3;s1;s1;s8;s9s10;s2s6;s2s7;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s2;/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-KIMIK2030</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000296293</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">17-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">99</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C11H22N2)]</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="-1.72206"
                        y3="-0.14058"
                        z3="0.40882"/>
                  <atom elementType="N"
                        id="a2"
                        x3="4.06301"
                        y3="-0.51964"
                        z3="0.1178"/>
                  <atom elementType="C"
                        id="a3"
                        x3="1.26528"
                        y3="0.29328"
                        z3="-0.21161"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.08965"
                        y3="0.78172"
                        z3="-1.09154"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.19829"
                        y3="-0.06602"
                        z3="-0.98623"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.77725"
                        y3="-1.11107"
                        z3="-0.62334"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.43987"
                        y3="1.30436"
                        z3="-0.25302"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.7468"
                        y3="-1.20515"
                        z3="0.6080"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.43339"
                        y3="1.09566"
                        z3="0.8510"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-4.11313"
                        y3="-0.59229"
                        z3="0.15179"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.94287"
                        y3="0.93773"
                        z3="0.42819"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.99093"
                        y3="-1.53462"
                        z3="0.23125"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.63491"
                        y3="0.8156"
                        z3="0.59238"/>
                  <atom elementType="H"
                        id="a14"
                        x3="0.89113"
                        y3="0.22462"
                        z3="0.83178"/>
                  <atom elementType="H"
                        id="a15"
                        x3="0.40495"
                        y3="0.7973"
                        z3="-2.15647"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-0.14187"
                        y3="1.83395"
                        z3="-0.82371"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-1.95248"
                        y3="0.34064"
                        z3="-1.70611"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.98195"
                        y3="-1.10174"
                        z3="-1.30873"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.08179"
                        y3="-1.09499"
                        z3="-1.68948"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.97478"
                        y3="-1.86454"
                        z3="-0.50706"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.1036"
                        y3="2.29373"
                        z3="0.11771"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.7793"
                        y3="1.43439"
                        z3="-1.30055"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.79143"
                        y3="-1.45082"
                        z3="1.68753"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-2.4687"
                        y3="-2.12292"
                        z3="0.06217"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.95898"
                        y3="1.99388"
                        z3="0.4217"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.36013"
                        y3="1.1719"
                        z3="1.95267"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-4.96678"
                        y3="-1.02864"
                        z3="0.6997"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-4.27632"
                        y3="-0.77864"
                        z3="-0.92519"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-4.17507"
                        y3="1.53358"
                        z3="-0.47198"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-4.61365"
                        y3="1.28464"
                        z3="1.2342"/>
                  <atom elementType="H"
                        id="a31"
                        x3="2.6446"
                        y3="-1.67182"
                        z3="1.28905"/>
                  <atom elementType="H"
                        id="a32"
                        x3="3.38513"
                        y3="-2.50681"
                        z3="-0.11979"/>
                  <atom elementType="H"
                        id="a33"
                        x3="4.48555"
                        y3="1.51611"
                        z3="0.49557"/>
                  <atom elementType="H"
                        id="a34"
                        x3="3.32483"
                        y3="0.80548"
                        z3="1.67033"/>
                  <atom elementType="H"
                        id="a35"
                        x3="4.94089"
                        y3="-0.82755"
                        z3="0.5557"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a2 a35" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a13 a33" order="S"/>
               </bondArray>
               <formula concise="C11H22N2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">160.1311</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/C11H22N2/c1-2-9-13(8-1)10-5-11-3-6-12-7-4-11/h11-12H,1-10H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,6,7,4,12,13,8,9,5,3,2,1/E:(1,2)(3,4)(6,7)(8,9)/rA:35NNCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s4;s3;s3;s1;s1;s8;s9s10;s2s6;s2s7;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s2;/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-6689.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=000296293-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000296293</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">14 14 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="35">14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="35">2 2 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="35">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000214 0.000059 0.096722 0.029262</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">-6.428466e-06</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">846.5447584614</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">174</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">400</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">174</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">51</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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="-1.722064"
                                 y3="-0.140583"
                                 z3="0.408816">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="4.063005"
                                 y3="-0.519642"
                                 z3="0.117799">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="1.265279"
                                 y3="0.293281"
                                 z3="-0.211606">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.089646"
                                 y3="0.781715"
                                 z3="-1.09154">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.198292"
                                 y3="-0.066023"
                                 z3="-0.986231">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.777251"
                                 y3="-1.111074"
                                 z3="-0.623335">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.439868"
                                 y3="1.30436"
                                 z3="-0.25302">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.7468"
                                 y3="-1.205155"
                                 z3="0.607999">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.433392"
                                 y3="1.095663"
                                 z3="0.851002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-4.113135"
                                 y3="-0.592289"
                                 z3="0.151793">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.94287"
                                 y3="0.937733"
                                 z3="0.428187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.990927"
                                 y3="-1.534624"
                                 z3="0.231249">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.634906"
                                 y3="0.815595"
                                 z3="0.592379">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="0.89113"
                                 y3="0.224623"
                                 z3="0.831775">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="0.404951"
                                 y3="0.797297"
                                 z3="-2.156473">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.141873"
                                 y3="1.833951"
                                 z3="-0.823707">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-1.952482"
                                 y3="0.340638"
                                 z3="-1.706112">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.981951"
                                 y3="-1.101735"
                                 z3="-1.308731">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.081787"
                                 y3="-1.094987"
                                 z3="-1.689482">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.97478"
                                 y3="-1.864535"
                                 z3="-0.50706">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.1036"
                                 y3="2.293725"
                                 z3="0.11771">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.779298"
                                 y3="1.434387"
                                 z3="-1.30055">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.791428"
                                 y3="-1.450816"
                                 z3="1.687527">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.468703"
                                 y3="-2.12292"
                                 z3="0.062165">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.958976"
                                 y3="1.993877"
                                 z3="0.421702">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.360131"
                                 y3="1.171895"
                                 z3="1.952669">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.966781"
                                 y3="-1.028637"
                                 z3="0.699695">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.276319"
                                 y3="-0.778643"
                                 z3="-0.92519">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.175074"
                                 y3="1.533577"
                                 z3="-0.471979">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.613653"
                                 y3="1.28464"
                                 z3="1.234195">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.644601"
                                 y3="-1.671819"
                                 z3="1.289045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.385127"
                                 y3="-2.506811"
                                 z3="-0.11979">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.485547"
                                 y3="1.51611"
                                 z3="0.495571">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.324832"
                                 y3="0.805479"
                                 z3="1.670326">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="4.940892"
                                 y3="-0.827552"
                                 z3="0.555704">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a2 a35" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                        </bondArray>
                        <formula concise="C11H22N2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">160.1311</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H22N2/c1-2-9-13(8-1)10-5-11-3-6-12-7-4-11/h11-12H,1-10H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,6,7,4,12,13,8,9,5,3,2,1/E:(1,2)(3,4)(6,7)(8,9)/rA:35NNCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s4;s3;s3;s1;s1;s8;s9s10;s2s6;s2s7;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="630">0.000000 5.804774 0.000000 3.081782 2.932000 0.000000 2.526657 4.352426 1.547567 0.000000 1.491996 5.394988 2.607360 1.545488 0.000000 3.775234 2.474620 1.550435 2.578735 3.174536 0.000000 4.455061 2.469628 1.550373 2.549474 3.956230 2.531900 0.000000 1.490997 6.861754 4.360486 3.857656 2.497412 4.689571 5.825851 0.000000 1.493258 6.734239 3.931046 3.199649 2.500082 4.977235 5.001108 2.334746 0.000000 2.446900 8.176533 5.462932 4.593161 3.173069 5.963775 6.833959 1.565439 2.481857 0.000000 2.468830 8.143360 5.286726 4.312203 3.246662 6.166287 6.429448 2.460668 1.575512 1.564082 0.000000 4.918045 1.480679 2.552493 3.941146 4.603108 1.543605 2.932237 5.759514 6.060177 7.166729 7.364026 0.000000 5.444731 1.480322 2.556235 3.924997 5.160336 2.939540 1.543278 6.694016 6.080260 7.887230 7.580539 2.463464 0.000000 2.672275 3.335339 1.110561 2.156819 2.784835 2.164865 2.177430 3.915211 3.436790 5.115896 4.902955 2.804412 2.816889 0.000000 3.461866 4.504220 2.185567 1.110740 2.164527 2.806350 2.832161 4.646036 4.146097 5.260432 5.060014 4.222126 4.241360 3.081226 0.000000 2.813343 4.909871 2.174490 1.110196 2.179985 3.520846 2.696579 4.251070 2.932708 4.754909 4.100978 4.719604 4.160097 2.529358 1.774805 0.000000 2.181189 6.344511 3.548208 2.177736 1.119109 4.146177 4.725778 2.894050 2.709275 2.998430 2.978825 5.630921 6.060326 3.813195 2.443124 2.507375 0.000000 2.102748 5.274979 2.863529 2.177814 1.106123 2.843071 4.314240 2.607536 3.405831 3.492417 3.992913 4.282837 5.348434 3.138379 2.499697 3.091801 1.783335 0.000000 4.447811 2.742720 2.185884 2.801459 3.508881 1.108905 2.819310 5.348440 5.624931 6.482288 6.701714 2.170029 3.356991 3.084764 2.571108 3.777950 4.282128 3.087314 0.000000 3.329235 3.425831 2.197237 2.850915 2.861205 1.106880 3.500416 3.940596 4.714100 5.285790 5.736783 2.172278 3.932955 2.482752 3.182863 3.876336 3.856083 2.247963 1.793263 0.000000 4.543820 3.428455 2.193857 2.793648 4.205899 3.499758 1.108765 6.000744 4.749460 6.854052 6.204427 3.931475 2.180614 2.502230 3.208834 2.477863 4.857229 4.804634 3.840545 4.353814 0.000000 5.066036 2.734565 2.186361 2.775589 4.262775 2.818171 1.108801 6.414632 5.649429 7.329553 6.958645 3.347569 2.167521 3.094433 2.603077 2.986682 4.873449 4.536406 2.652456 3.843019 1.790668 0.000000 2.120224 7.093263 4.806813 4.583448 3.406570 5.131114 6.222795 1.108026 2.704167 2.200558 2.935459 5.963506 6.901720 4.135292 5.481531 4.910818 3.928094 3.517617 5.939615 4.378550 6.359812 6.948812 0.000000 2.146461 6.725831 4.455962 4.038947 2.635129 4.418356 5.994969 1.103433 3.314029 2.248337 3.416831 5.493837 6.794854 4.170340 4.659175 4.675012 3.076102 2.265526 4.983159 3.499765 6.357342 6.484824 1.788205 0.000000 2.147606 6.532564 3.699855 2.820654 2.608468 4.969126 4.503389 3.299876 1.102795 3.376612 2.247514 6.081787 5.719178 3.379574 3.696883 2.208729 2.694593 3.678558 5.506900 4.935268 4.084953 5.072516 3.763137 4.163785 0.000000 2.124432 6.890916 4.312731 3.926940 3.394031 5.381977 5.284184 2.758263 1.106729 3.070590 2.209964 6.238778 6.157744 3.567131 4.966996 3.614865 3.774102 4.207791 6.175326 5.137296 4.954843 6.088191 2.671129 3.800210 1.783379 0.000000 3.376602 9.062820 6.435566 5.661568 4.239160 6.873076 7.823617 2.228875 3.309623 1.104223 2.233545 7.987527 8.797825 5.991930 6.351947 5.813338 4.092532 4.462957 7.442774 6.120223 7.833715 8.370735 2.426151 2.800767 4.273144 3.634131 0.000000 2.951425 8.408284 5.689247 4.639401 3.160032 6.070201 7.063843 2.207263 3.172422 1.105101 2.211055 7.397413 8.211705 5.549414 5.090573 4.891788 2.694967 3.332319 6.411687 5.378479 7.157545 7.404062 3.079449 2.459558 3.856302 3.969691 1.783111 0.000000 3.097720 8.510552 5.586015 4.374584 3.418246 6.515156 6.622533 3.272151 2.230584 2.216356 1.104195 7.826874 7.914805 5.392547 4.935206 4.059636 2.808221 4.223868 6.894924 6.170040 6.351953 7.004260 3.935041 4.070256 2.433440 3.050205 2.926527 2.358392 0.000000 3.327732 8.932310 6.134735 5.270958 4.291768 7.073437 7.208631 3.174325 2.221731 2.223730 1.104510 8.172135 8.286776 5.620339 6.076226 4.953132 4.076564 5.034930 7.683712 6.646793 6.883769 7.816846 3.317941 4.193558 2.865392 2.367969 2.400342 3.005640 1.779143 0.000000 4.710334 2.170530 2.831272 4.267881 4.745871 2.173460 3.358202 5.454246 5.799729 6.937271 7.137620 1.121471 2.766455 2.623023 4.794180 4.951624 5.844153 4.497256 3.085631 2.459966 4.170162 4.046315 5.455093 5.277746 5.948322 5.794346 7.661211 7.321184 7.738458 7.837468 0.000000 5.653482 2.113009 3.513218 4.755933 5.264589 2.187900 3.928904 6.310667 6.911977 7.743583 8.115707 1.106241 3.407045 3.819192 4.893532 5.637148 6.254155 4.739113 2.481104 2.524335 4.974320 4.158637 6.521607 5.869225 7.007770 7.129934 8.521204 7.895124 8.579360 8.954823 1.797333 0.000000 6.425464 2.113182 3.516466 4.730983 6.083166 3.935596 2.188614 7.728180 6.940809 8.860071 8.448507 3.407453 1.106202 3.834163 4.919481 4.822295 6.904879 6.324725 4.167775 4.975893 2.533996 2.478712 7.948445 7.860787 6.462631 7.007491 9.791012 9.168138 8.714517 9.132064 3.765843 4.215861 0.000000 5.287495 2.170526 2.836507 4.253810 5.317468 3.365867 2.175156 6.483510 5.823456 7.719006 7.374272 2.767403 1.121703 2.638838 4.813540 4.392721 6.282233 5.573206 4.055273 4.170459 2.473237 3.085326 6.519187 6.687806 5.557875 5.703752 8.547336 8.186797 7.833785 7.964882 2.597132 3.765557 1.797861 0.000000 6.699887 1.028229 3.918566 5.370078 6.375505 3.388088 3.384406 7.697138 7.626665 9.066085 9.058351 2.099425 2.099256 4.193311 5.529087 5.900921 7.348407 6.215413 3.645115 4.234955 4.240806 3.637930 7.839531 7.538147 7.455642 7.697677 9.910759 9.335546 9.472692 9.808722 2.554120 2.386757 2.388243 2.553590 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C11H22N2</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="-1.733905"
                                 y3="0.195853"
                                 z3="-0.322871">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="4.066303"
                                 y3="0.414337"
                                 z3="-0.250418">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="1.261766"
                                 y3="-0.325063"
                                 z3="0.179101">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.10743"
                                 y3="-0.789471"
                                 z3="1.099316">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.159697"
                                 y3="0.094007"
                                 z3="1.050433">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.827591"
                                 y3="1.060905"
                                 z3="0.582567">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.408731"
                                 y3="-1.368128"
                                 z3="0.167122">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.735709"
                                 y3="1.289778"
                                 z3="-0.473834">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.495386"
                                 y3="-1.016357"
                                 z3="-0.747744">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-4.100091"
                                 y3="0.710148"
                                 z3="0.029247">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.982752"
                                 y3="-0.821297"
                                 z3="-0.266151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.019103"
                                 y3="1.459182"
                                 z3="-0.314312">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.583774"
                                 y3="-0.90424"
                                 z3="-0.719325">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="0.850232"
                                 y3="-0.236483"
                                 z3="-0.848585">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="0.46247"
                                 y3="-0.823595"
                                 z3="2.151231">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.163061"
                                 y3="-1.832456"
                                 z3="0.83182">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-1.896889"
                                 y3="-0.298654"
                                 z3="1.795261">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.902744"
                                 y3="1.120378"
                                 z3="1.372998">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.171907"
                                 y3="1.026558"
                                 z3="1.636103">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.042376"
                                 y3="1.837014"
                                 z3="0.503358">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.031428"
                                 y3="-2.34445"
                                 z3="-0.19866">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.78405"
                                 y3="-1.517144"
                                 z3="1.199774">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.814577"
                                 y3="1.546643"
                                 z3="-1.548786">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.411826"
                                 y3="2.194479"
                                 z3="0.06855">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.029949"
                                 y3="-1.931143"
                                 z3="-0.344391">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.466221"
                                 y3="-1.084258"
                                 z3="-1.852003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.961596"
                                 y3="1.174705"
                                 z3="-0.481931">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.216979"
                                 y3="0.890807"
                                 z3="1.113197">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.196897"
                                 y3="-1.418977"
                                 z3="0.637269">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.69303"
                                 y3="-1.142241"
                                 z3="-1.048738">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.636703"
                                 y3="1.615647"
                                 z3="-1.356898">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.453051"
                                 y3="2.416939"
                                 z3="0.029433">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.417827"
                                 y3="-1.628557"
                                 z3="-0.660972">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.233313"
                                 y3="-0.875601"
                                 z3="-1.784489">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="4.935057"
                                 y3="0.702281"
                                 z3="-0.719042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a2 a35" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                        </bondArray>
                        <formula concise="C11H22N2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">160.1311</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H22N2/c1-2-9-13(8-1)10-5-11-3-6-12-7-4-11/h11-12H,1-10H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,6,7,4,12,13,8,9,5,3,2,1/E:(1,2)(3,4)(6,7)(8,9)/rA:35NNCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s4;s3;s3;s1;s1;s8;s9s10;s2s6;s2s7;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.9373907 0.3312109 0.3119124</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= 7503 NPrTT= 36924 LenC2= 6985 LenP2D= 23266.</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= 174 RedAO= T EigKep= 1.66D-03 NBF= 174</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174</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= 172 172 172 172 172 MxSgAt= 35 MxSgA2= 35.</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">-540.802273658272</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-540.877340049894</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.075066391622</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-541.085893553698</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.208553503804</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-541.086445230363</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000551676664</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-541.089790503173</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003345272811</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-541.089821851581</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000031348407</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-541.089832098686</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010247105</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-541.090269128588</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000437029902</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-541.090269522582</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000393993</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-541.090269570330</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000047748</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-541.090269664193</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000093863</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-541.090269666319</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002126</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-541.090269666475</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000156</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-541.090269666499</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000024</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-541.090269666492</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">-541.090269666</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">5.381592181956e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.949811324695e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.024017078371e+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=118699357.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      111832 IEndB=      111832 NGot=   939524096 MDV=   823504340</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   823504340 LenY=   823473623</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=  15225 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=    35.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     36 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=11111111111111111111111111111111111</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= 939523568 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=118597647.</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= 15225 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 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">105 vectors produced by pass 0 Test12= 6.27D-15 1.00D-09 XBig12= 1.12D+02 1.91D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 105 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">105 vectors produced by pass 1 Test12= 6.27D-15 1.00D-09 XBig12= 7.36D+00 5.27D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">105 vectors produced by pass 2 Test12= 6.27D-15 1.00D-09 XBig12= 1.92D-02 1.12D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">105 vectors produced by pass 3 Test12= 6.27D-15 1.00D-09 XBig12= 3.45D-06 1.55D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">43 vectors produced by pass 4 Test12= 6.27D-15 1.00D-09 XBig12= 1.86D-10 1.10D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 5 Test12= 6.27D-15 1.00D-09 XBig12= 5.86D-15 6.15D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.07D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 466 with 108 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 127.57 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">150.789 -0.956 122.268 -0.460 0.585 109.666</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">201.252 -0.982 198.678 4.466 1.427 190.697</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">PT1854.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-04-17T17:29:35.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="51">-13.97770 -13.96478 -9.90892 -9.90878 -9.90811 -9.90440 -9.90404 -9.88805 -9.88762 -9.88015 -9.87983 -9.87444 -9.87332 -0.83589 -0.81038 -0.71913 -0.68696 -0.66313 -0.64402 -0.63956 -0.57631 -0.54298 -0.52856 -0.51258 -0.49114 -0.47510 -0.44340 -0.43057 -0.41753 -0.40188 -0.38591 -0.37804 -0.37167 -0.36871 -0.36153 -0.34372 -0.33033 -0.32720 -0.32130 -0.31338 -0.29890 -0.29214 -0.28999 -0.28839 -0.28508 -0.27195 -0.25992 -0.25217 -0.24858 -0.15590 -0.15357</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="123">0.07141 0.07559 0.09462 0.09858 0.10034 0.10752 0.11467 0.11858 0.11971 0.12296 0.13219 0.13534 0.14430 0.15253 0.15544 0.15751 0.16862 0.17153 0.17876 0.18295 0.19171 0.19502 0.20003 0.20513 0.21467 0.22121 0.22289 0.22727 0.23217 0.23468 0.24088 0.24661 0.25169 0.26933 0.27281 0.27641 0.28298 0.28775 0.30559 0.30869 0.30930 0.33532 0.34314 0.34856 0.36197 0.36612 0.37204 0.37294 0.37959 0.38395 0.39175 0.41038 0.41757 0.42180 0.44287 0.44449 0.45010 0.46856 0.48395 0.49410 0.50447 0.51151 0.53786 0.55090 0.55777 0.56595 0.59003 0.60606 0.63624 0.68953 0.74929 0.79674 0.83547 0.84089 0.86065 0.88090 0.89238 0.90352 0.93313 0.94065 0.95920 0.96574 0.98669 0.99531 1.01281 1.02332 1.03261 1.04521 1.06318 1.08396 1.09537 1.11672 1.13781 1.14959 1.15596 1.16970 1.17503 1.18859 1.19891 1.21725 1.23199 1.26036 1.26879 1.32927 1.40466 1.47431 1.49635 1.50624 1.51647 1.54798 22.47302 22.50335 22.58280 22.59878 22.60243 22.62520 22.65067 22.68060 22.69739 22.70319 22.71093 31.51062 31.54653</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="35">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="35">N N 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</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="35">-0.082583 -0.276591 0.044812 -0.465656 -0.359729 -0.416676 -0.406922 -0.425937 -0.419365 -0.454467 -0.442951 -0.438371 -0.436125 0.228968 0.200947 0.190134 0.189536 0.207728 0.200294 0.197450 0.183789 0.200923 0.210057 0.225374 0.212978 0.223797 0.215128 0.227286 0.223295 0.218293 0.174980 0.208077 0.208354 0.173937 0.259237</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="13">1 2 3 4 5 6 7 8 9 10 11 12 13</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="13">N N C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="13">-0.082583 -0.017354 0.273780 -0.074575 0.037535 -0.018933 -0.022210 0.009493 0.017410 -0.012053 -0.001363 -0.055314 -0.053834</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">-4.93015764e-01 6.68052152e-03 -1.77065277e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.50789431e+02 -9.56263430e-01 1.22267768e+02 -4.60312276e-01 5.84740544e-01 1.09665784e+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">-8.5013 -0.0006 -0.0005 0.0004 6.3183 13.0750 25.9405 37.8831 45.0950</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="99">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="99">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="99">24.6206 37.5519 44.9294 60.0655 115.5717 140.3034 202.3186 239.9879 275.6598 327.2921 339.7259 383.1684 399.2702 433.7622 449.3718 514.8247 536.0355 624.7692 638.5147 686.6479 717.8053 772.8543 808.2522 809.3345 841.9354 859.9575 875.1663 896.4396 902.7955 907.9716 925.0288 943.3146 977.7714 998.6256 1009.1608 1030.1988 1054.7875 1063.2732 1068.2623 1078.2873 1100.1765 1126.2548 1137.1965 1145.9939 1169.9527 1172.1675 1182.8317 1204.9907 1212.1536 1216.7098 1245.8157 1255.9595 1266.8060 1273.0815 1280.9624 1292.2664 1297.1023 1309.2409 1316.1534 1317.7723 1320.9715 1339.2373 1353.5109 1358.8015 1366.8072 1385.4792 1441.0941 1448.0474 1452.4003 1460.4300 1463.5697 1466.5282 1469.5189 1470.5440 1475.4257 1477.8308 1487.8473 2835.0518 2842.3377 2862.4484 2956.2710 2965.7011 2968.3676 2976.8853 2979.4562 2991.3145 3001.8319 3003.8138 3017.1768 3023.1938 3027.2328 3027.7937 3033.0816 3042.4180 3053.3879 3068.9407 3075.0871 3088.6466 3446.2963</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="99">3.0573 2.6601 2.7220 2.4646 2.8205 3.2269 2.7128 1.7696 2.3817 1.8537 2.3821 1.8801 2.6297 2.0948 2.8344 2.4014 1.7457 2.1820 3.0843 1.7543 1.7816 2.2063 1.5120 1.6924 1.7323 2.4632 3.4805 2.1899 2.0087 2.2882 2.1579 1.6881 1.4466 2.0141 2.1070 2.4428 2.5111 1.7537 2.2554 1.7377 2.0668 2.3440 2.6287 1.3226 1.7197 1.5125 1.2853 1.2623 1.3702 1.2264 1.3251 1.2860 1.2518 1.2648 1.3208 1.2319 1.2411 1.2626 1.2263 1.4267 1.3861 1.4025 1.6068 1.4263 1.3666 1.4225 1.1790 1.2059 1.1009 1.0860 1.0829 1.0756 1.0817 1.0823 1.1032 1.0896 1.0949 1.0718 1.0697 1.0707 1.0602 1.0705 1.0637 1.0671 1.0661 1.0661 1.0605 1.0957 1.0640 1.0880 1.0928 1.0902 1.0984 1.1018 1.1009 1.0987 1.1013 1.1050 1.0751</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="99">0.0011 0.0022 0.0032 0.0052 0.0222 0.0374 0.0654 0.0600 0.1066 0.1170 0.1620 0.1626 0.2470 0.2322 0.3372 0.3750 0.2955 0.5018 0.7409 0.4873 0.5409 0.7764 0.5820 0.6532 0.7235 1.0732 1.5706 1.0369 0.9646 1.1114 1.0879 0.8851 0.8148 1.1834 1.2643 1.5275 1.6461 1.1681 1.5164 1.1904 1.4739 1.7518 2.0029 1.0234 1.3869 1.2244 1.0595 1.0799 1.1862 1.0697 1.2117 1.1952 1.1836 1.2078 1.2769 1.2121 1.2303 1.2751 1.2516 1.4597 1.4250 1.4821 1.7343 1.5516 1.5041 1.6088 1.4426 1.4898 1.3682 1.3647 1.3666 1.3630 1.3763 1.3790 1.4149 1.4020 1.4280 5.0755 5.0919 5.1688 5.4589 5.5473 5.5223 5.5714 5.5759 5.6204 5.6303 5.8251 5.7068 5.8589 5.9003 5.8888 5.9534 6.0086 6.0471 6.0969 6.1358 6.2106 7.5231</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="99">0.5484 0.0668 0.1642 0.5191 0.8666 0.2281 0.3977 0.5213 0.2446 2.1094 2.7885 8.2776 8.3146 5.3650 1.2485 19.9690 46.5818 5.4288 13.3836 83.4281 13.5376 3.0395 1.3752 2.9157 1.5349 1.5015 19.5802 2.6424 0.8835 4.3757 12.2460 3.4274 2.6609 21.0450 10.7518 4.2654 5.8228 4.0643 17.9258 1.0180 19.0597 5.0385 2.0950 12.8780 4.2851 5.2298 7.3472 6.1398 1.9702 3.0734 14.3893 10.8343 6.1484 0.9621 4.3748 0.1696 1.8621 7.2446 3.4045 19.3258 14.1893 2.8026 0.8996 4.2551 6.4970 3.0778 6.8448 0.2273 4.3073 13.9470 5.0271 0.6162 17.8272 9.7614 8.6913 0.1771 11.3886 57.4127 164.6550 88.2221 28.4825 13.1007 34.5749 45.0560 48.7974 37.4703 35.3469 21.8585 60.1726 84.2801 36.9618 9.6126 85.6426 83.3449 20.9311 7.7615 24.3986 98.6629 3.9592</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="35">7 7 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</array>
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                  <table id="l716.forcematrix"/>
               </property>
               <property dictRef="cc:thermochemistry">
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                        <array dataType="xsd:integer" dictRef="x:elementType" size="35">7 7 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</array>
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                     </list>
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                             dataType="xsd:double"
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                             dataType="xsd:double"
                             dictRef="cc:moi.eigenvectors"
                             rows="3">1.0 -6.5E-4 -0.00278 6.6E-4 0.99999 0.00334 0.00278 -0.00334 0.99999</matrix>
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                            dictRef="cc:rottemp"
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                            dictRef="cc:rotconst"
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                  </list>
               </property>
               <property dictRef="cc:zeropoint">
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                             dictRef="cc:zpe.thermalcorrener"
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                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrenthalpy"
                             units="nonsi:hartree">0.333384</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrgfe"
                             units="nonsi:hartree">0.277313</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectzpe"
                             units="nonsi:hartree">-540.771180</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermal"
                             units="nonsi:hartree">-540.757830</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalent"
                             units="nonsi:hartree">-540.756886</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalfe"
                             units="nonsi:hartree">-540.812957</scalar>
                  </list>
               </property>
               <property>
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                        <scalar dataType="xsd:double" dictRef="cc:ethermo.total">208.609</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.total">52.295</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.total">118.012</scalar>
                     </list>
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                        <scalar dataType="xsd:double" dictRef="cc:cv.elect">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.elect">0.000</scalar>
                     </list>
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                        <scalar dataType="xsd:double" dictRef="cc:ethermo.trans">0.889</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.trans">2.981</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.trans">41.506</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">31.752</scalar>
                     </list>
                     <list cmlx:templateRef="vib">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">206.832</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.vib">46.333</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.vob">44.754</scalar>
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                        <list>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">3</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.979</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">5.029</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">4</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.973</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">4.455</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">5</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.608</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.936</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.173</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">6</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.615</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.913</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.800</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">7</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.639</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.837</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.112</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">8</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.657</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.779</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.803</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">9</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.677</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.718</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.560</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">10</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.711</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.273</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">11</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.720</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.596</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.213</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">12</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.752</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.506</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">13</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.765</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">14</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.795</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">15</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.870</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:logq.v0">19.215868</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:lnq.trans">18.386603</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:lnq.rot">14.478175</scalar>
                     </list>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.irspectrum">
                     <scalar cmlx:templateRef="discard"
                             dataType="xsd:string"
                             dictRef="g:irspectrum">000296293</scalar>
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               </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">
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                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-1.2531 0.0170 -0.4501</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.3316</scalar>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">0.6738 -4.3650 0.1829</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">0.9501 0.6735 -1.6236 0.6738 -4.3650 0.1829</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">5.4500 3.7262 -1.5585 3.9037 6.4495 -31.2767 -3.4888 0.1279 -0.4569 -1.8301</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3933.6366 -617.0639 -345.9612 20.7061 -97.4871 8.2330 3.9448 8.0431 -1.3173 -748.2573 -721.1781 -165.2902 -14.0013 -0.9850 1.8613</array>
                  </list>
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                  <atom elementType="H"
                        id="a15"
                        x3="0.404951"
                        y3="0.797297"
                        z3="-2.156473"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-0.141873"
                        y3="1.833951"
                        z3="-0.823707"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-1.952482"
                        y3="0.340638"
                        z3="-1.706112"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.981951"
                        y3="-1.101735"
                        z3="-1.308731"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.081787"
                        y3="-1.094987"
                        z3="-1.689482"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.97478"
                        y3="-1.864535"
                        z3="-0.50706"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.1036"
                        y3="2.293725"
                        z3="0.11771"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.779298"
                        y3="1.434387"
                        z3="-1.30055"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.791428"
                        y3="-1.450816"
                        z3="1.687527"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-2.468703"
                        y3="-2.12292"
                        z3="0.062165"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.958976"
                        y3="1.993877"
                        z3="0.421702"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.360131"
                        y3="1.171895"
                        z3="1.952669"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-4.966781"
                        y3="-1.028637"
                        z3="0.699695"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-4.276319"
                        y3="-0.778643"
                        z3="-0.92519"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-4.175074"
                        y3="1.533577"
                        z3="-0.471979"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-4.613653"
                        y3="1.28464"
                        z3="1.234195"/>
                  <atom elementType="H"
                        id="a31"
                        x3="2.644601"
                        y3="-1.671819"
                        z3="1.289045"/>
                  <atom elementType="H"
                        id="a32"
                        x3="3.385127"
                        y3="-2.506811"
                        z3="-0.11979"/>
                  <atom elementType="H"
                        id="a33"
                        x3="4.485547"
                        y3="1.51611"
                        z3="0.495571"/>
                  <atom elementType="H"
                        id="a34"
                        x3="3.324832"
                        y3="0.805479"
                        z3="1.670326"/>
                  <atom elementType="H"
                        id="a35"
                        x3="4.940892"
                        y3="-0.827552"
                        z3="0.555704"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a2 a35" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a13 a33" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">160.1311</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C11H22N2/c1-2-9-13(8-1)10-5-11-3-6-12-7-4-11/h11-12H,1-10H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,6,7,4,12,13,8,9,5,3,2,1/E:(1,2)(3,4)(6,7)(8,9)/rA:35NNCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s4;s3;s3;s1;s1;s8;s9s10;s2s6;s2s7;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
