<?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-KIMIK2063</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000284188</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">30-Mar-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#popt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInputnosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="N"
                        id="a1"
                        x3="0.68171"
                        y3="1.06788"
                        z3="0.35212"/>
                  <atom elementType="C"
                        id="a2"
                        x3="1.67247"
                        y3="0.31692"
                        z3="-0.48695"/>
                  <atom elementType="C"
                        id="a3"
                        x3="1.74876"
                        y3="1.83025"
                        z3="-0.36644"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.70883"
                        y3="1.19211"
                        z3="-0.16046"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.65394"
                        y3="-0.56513"
                        z3="0.26047"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.4687"
                        y3="-0.11076"
                        z3="0.13605"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.23296"
                        y3="-2.03162"
                        z3="0.21837"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.93975"
                        y3="-0.00352"
                        z3="-0.28397"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.70121"
                        y3="-1.2952"
                        z3="0.00523"/>
                  <atom elementType="H"
                        id="a10"
                        x3="1.35024"
                        y3="-0.10947"
                        z3="-1.4482"/>
                  <atom elementType="H"
                        id="a11"
                        x3="2.49034"
                        y3="2.30065"
                        z3="0.28415"/>
                  <atom elementType="H"
                        id="a12"
                        x3="1.52181"
                        y3="2.4609"
                        z3="-1.22453"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-0.77792"
                        y3="1.44124"
                        z3="-1.24018"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-1.16929"
                        y3="2.04203"
                        z3="0.39378"/>
                  <atom elementType="H"
                        id="a15"
                        x3="2.73845"
                        y3="-0.23183"
                        z3="1.31727"/>
                  <atom elementType="H"
                        id="a16"
                        x3="3.66201"
                        y3="-0.43954"
                        z3="-0.18262"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-1.39403"
                        y3="-0.34381"
                        z3="1.21789"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.98196"
                        y3="-0.95979"
                        z3="-0.38105"/>
                  <atom elementType="H"
                        id="a19"
                        x3="1.23308"
                        y3="-2.16601"
                        z3="0.65101"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.20679"
                        y3="-2.42179"
                        z3="-0.80462"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.92493"
                        y3="-2.65748"
                        z3="0.79304"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.01012"
                        y3="0.23724"
                        z3="-1.36273"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.42279"
                        y3="0.84018"
                        z3="0.24761"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-4.75257"
                        y3="-1.21034"
                        z3="-0.29144"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.27419"
                        y3="-2.1465"
                        z3="-0.53688"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.68082"
                        y3="-1.54438"
                        z3="1.07269"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
               </bondArray>
               <formula concise="C8H17N"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">110.09230000000001</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/C8H17N/c1-3-5-6-9-7-8(9)4-2/h8H,3-7H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,7,8,5,6,4,3,2,1/rA:26NCCCCCCCCHHHHHHHHHHHHHHHHH/rB:s1;s1s2;s1;s2;s4;s5;s6;s8;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s9;s9;s9;/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-2352.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=000284188.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000284188</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">14 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="26">14.0030740 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">2 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="26">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="26">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="26">1 1 1 2 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="26">2 3 4 3 5 10 11 12 6 13 14 7 15 16 8 17 18 19 20 21 9 22 23 24 25 26</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="26">1.4999 1.4954 1.4872 1.52 1.5166 1.0998 1.0929 1.0888 1.5371 1.1102 1.1143 1.5263 1.1113 1.1083 1.5336 1.1092 1.1069 1.0977 1.0952 1.0958 1.5271 1.1075 1.108 1.0957 1.0959 1.0964</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="26">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="48">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="48">2 3 1 1 3 3 5 1 1 2 2 11 1 1 1 6 6 13 2 2 2 7 7 15 4 4 4 8 8 17 5 5 5 19 19 20 6 6 6 9 9 22 8 8 8 24 24 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="48">1 1 2 2 2 2 2 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</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="48">4 4 5 10 5 10 10 11 12 11 12 12 6 13 14 13 14 14 7 15 16 15 16 16 8 17 18 17 18 18 19 20 21 20 21 21 9 22 23 22 23 23 24 25 26 25 26 26</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="48">117.8164 117.3218 116.2951 119.3092 120.4967 118.0323 113.2576 114.6809 121.6853 120.6478 120.2455 111.1774 108.9612 114.3372 106.1806 110.3056 110.2607 106.6698 111.5138 110.0865 109.009 109.5941 110.4092 106.083 111.2281 109.4478 110.0391 110.2674 110.3343 105.3602 110.9768 112.0025 111.1081 107.6242 107.3721 107.5462 111.5491 110.0547 109.8776 109.6733 109.6231 105.906 111.2038 111.6598 111.5536 107.4648 107.4013 107.3278</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="48">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="59">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="59">4 4 4 4 2 2 2 3 3 3 5 5 10 10 1 1 1 3 3 3 10 10 10 1 1 1 13 13 13 14 14 14 2 2 2 15 15 15 16 16 16 4 4 4 17 17 17 18 18 18 6 6 6 22 22 22 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="59">1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="59">2 2 3 3 4 4 4 4 4 4 3 3 3 3 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="59">5 10 11 12 6 13 14 6 13 14 11 12 11 12 7 15 16 7 15 16 7 15 16 8 17 18 8 17 18 8 17 18 19 20 21 19 20 21 19 20 21 9 22 23 9 22 23 9 22 23 24 25 26 24 25 26 24 25 26</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="59">-141.0707 0.4186 139.2952 0.6288 80.2572 -43.6688 -160.9951 150.1032 26.1771 -91.1491 -1.9531 144.307 -148.3361 -2.076 100.4894 -21.3786 -137.3526 168.8505 46.9826 -68.9915 -43.2842 -165.1521 78.8738 176.0372 53.9467 -61.3816 -57.6814 -179.7718 64.8999 59.8752 -62.2152 -177.5435 -58.3879 61.9207 -177.7792 63.7642 -175.9271 -55.6271 -179.7355 -59.4269 60.8732 179.9024 57.9321 -58.3134 -58.4836 179.5461 63.3006 57.4915 -64.4788 179.2757 179.6623 -60.3086 59.7857 -58.1476 61.8815 -178.0242 57.7311 177.7602 -62.1456</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="59">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">143</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">156</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">26</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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= 3916 NPrTT= 19155 LenC2= 3754 LenP2D= 12991.</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= 124 RedAO= T EigKep= 2.81D-03 NBF= 124</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 7 out of a maximum of 143</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="72">0.00168 0.00276 0.00322 0.00400 0.00408 0.00534 0.01961 0.02870 0.03464 0.03522 0.03689 0.03832 0.04244 0.04791 0.04836 0.04960 0.05062 0.05423 0.05485 0.05524 0.05568 0.05613 0.05666 0.08335 0.08343 0.08357 0.09140 0.09370 0.11639 0.12194 0.12215 0.12229 0.12701 0.13209 0.15823 0.15997 0.16000 0.16005 0.16027 0.16144 0.17778 0.18271 0.21877 0.21995 0.22086 0.23497 0.26421 0.28349 0.29106 0.29262 0.29768 0.30516 0.30908 0.31886 0.32198 0.32543 0.32625 0.32723 0.32821 0.32856 0.32894 0.32970 0.33698 0.33962 0.34105 0.34150 0.34160 0.34219 0.34421 0.34795 0.36196 0.36333</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.22631731D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00136248 0.00000122 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000080 0.00000005 0.00000005</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="133">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="133">2.85908 2.85883 2.81770 2.87432 2.87334 2.08523 2.07036 2.07846 2.90973 2.11654 2.09370 2.91895 2.09082 2.09609 2.92009 2.09316 2.09602 2.08793 2.09156 2.08874 2.91787 2.09701 2.09615 2.08917 2.09076 2.09055 2.02925 2.01697 2.04239 2.01892 2.13871 2.01570 2.00693 2.01482 2.06087 2.09235 2.05110 2.00673 1.92827 1.96189 1.87323 1.91139 1.91514 1.87244 1.96008 1.89324 1.90442 1.91401 1.92073 1.86891 1.96935 1.89392 1.90843 1.91640 1.91228 1.86019 1.92370 1.94158 1.94261 1.88604 1.88739 1.88050 1.96566 1.91154 1.90732 1.90989 1.91103 1.85513 1.94667 1.93720 1.93571 1.88178 1.88212 1.87763 -2.45172 0.00000 2.47501 0.00351 1.55301 -0.58790 -2.64265 2.73903 0.59813 -1.45663 -0.01375 2.57023 -2.61854 -0.03456 1.43339 -0.68491 -2.71525 2.65294 0.53465 -1.49569 -1.02299 -3.14129 1.11155 3.10721 0.97942 -1.04310 -1.00583 -3.13363 1.12704 1.04516 -1.08263 -3.10516 -1.03730 1.05443 -3.13139 1.06905 -3.12241 -1.02504 3.12061 -1.07085 1.02652 -3.13683 1.01683 -1.00884 -1.02175 3.13190 1.10623 1.01566 -1.11387 -3.13954 3.13031 -1.05411 1.03213 -1.02241 1.07635 -3.12059 1.00443 3.10319 -1.09375</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="133">-0.00006 -0.00008 -0.00006 -0.00005 0.00010 0.00001 0.00001 0.00005 0.00002 0.00006 -0.00004 0.00004 0.00000 -0.00003 0.00003 0.00000 0.00001 0.00002 0.00004 0.00003 0.00003 0.00001 0.00001 0.00002 0.00004 0.00003 -0.00003 0.00001 -0.00002 0.00002 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00004 -0.00004 -0.00002 0.00000 -0.00001 0.00002 0.00002 -0.00001 0.00000 -0.00001 -0.00002 0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00002 0.00001 0.00000 0.00003 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="133">-0.00011 -0.00004 0.00000 -0.00016 0.00005 0.00000 0.00004 0.00005 -0.00004 0.00003 -0.00003 -0.00002 0.00000 0.00002 0.00001 0.00001 0.00001 0.00004 0.00005 0.00003 -0.00003 0.00001 0.00002 0.00003 0.00005 0.00005 -0.00009 0.00010 -0.00006 0.00013 -0.00011 0.00022 -0.00012 0.00017 0.00016 -0.00016 0.00008 -0.00013 0.00002 -0.00005 -0.00002 0.00000 -0.00002 0.00008 -0.00005 -0.00001 -0.00002 0.00001 0.00005 0.00001 -0.00002 0.00002 0.00000 0.00000 -0.00002 0.00002 -0.00009 0.00002 -0.00002 0.00003 0.00004 0.00002 0.00003 -0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 0.00005 -0.00007 0.00044 0.00019 -0.00022 -0.00019 -0.00025 -0.00026 -0.00023 -0.00028 0.00030 -0.00015 0.00035 -0.00010 -0.00095 -0.00092 -0.00093 -0.00097 -0.00094 -0.00095 -0.00092 -0.00090 -0.00090 0.00009 0.00008 0.00005 0.00003 0.00003 0.00000 0.00011 0.00011 0.00008 0.00032 0.00032 0.00034 0.00029 0.00029 0.00031 0.00034 0.00034 0.00036 0.00003 0.00004 0.00005 0.00004 0.00005 0.00007 0.00005 0.00006 0.00007 0.00003 0.00002 0.00003 0.00001 0.00001 0.00002 0.00002 0.00001 0.00002</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="133">-0.00014 -0.00033 -0.00012 -0.00002 0.00032 0.00002 0.00000 0.00009 0.00011 0.00013 -0.00010 0.00012 0.00001 -0.00010 0.00010 -0.00002 0.00001 0.00002 0.00005 0.00005 0.00012 0.00001 0.00000 0.00003 0.00005 0.00005 -0.00016 0.00005 -0.00027 0.00012 0.00007 0.00014 -0.00002 -0.00030 -0.00037 0.00024 0.00035 -0.00003 0.00002 -0.00009 0.00009 -0.00010 0.00001 0.00007 0.00010 -0.00024 -0.00019 0.00002 0.00002 0.00029 0.00008 0.00002 0.00002 -0.00009 -0.00014 0.00012 -0.00013 -0.00004 0.00005 0.00005 0.00005 0.00003 0.00004 -0.00007 0.00000 -0.00001 -0.00002 0.00005 -0.00005 -0.00005 0.00002 0.00003 0.00006 -0.00001 0.00033 0.00008 -0.00023 0.00078 -0.00030 -0.00013 -0.00022 -0.00024 -0.00006 -0.00015 -0.00005 0.00102 -0.00044 0.00064 -0.00095 -0.00088 -0.00099 -0.00119 -0.00112 -0.00123 -0.00077 -0.00069 -0.00080 0.00001 0.00006 -0.00011 -0.00016 -0.00011 -0.00027 -0.00013 -0.00008 -0.00024 0.00047 0.00042 0.00046 0.00025 0.00020 0.00024 0.00063 0.00058 0.00062 -0.00011 -0.00008 -0.00011 -0.00010 -0.00007 -0.00010 -0.00009 -0.00005 -0.00008 0.00010 0.00007 0.00004 0.00003 0.00000 -0.00003 0.00008 0.00005 0.00002</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="133">-0.00024 -0.00037 -0.00012 -0.00018 0.00037 0.00002 0.00005 0.00014 0.00007 0.00016 -0.00013 0.00011 0.00001 -0.00008 0.00010 -0.00001 0.00002 0.00006 0.00010 0.00007 0.00008 0.00003 0.00002 0.00007 0.00010 0.00009 -0.00025 0.00015 -0.00033 0.00024 -0.00004 0.00036 -0.00014 -0.00013 -0.00021 0.00007 0.00043 -0.00016 0.00004 -0.00014 0.00007 -0.00010 -0.00001 0.00014 0.00005 -0.00025 -0.00020 0.00003 0.00008 0.00030 0.00006 0.00004 0.00002 -0.00009 -0.00016 0.00014 -0.00021 -0.00002 0.00003 0.00008 0.00009 0.00004 0.00007 -0.00009 -0.00001 -0.00002 -0.00001 0.00006 -0.00007 -0.00004 0.00002 0.00003 0.00007 0.00000 0.00038 0.00001 0.00020 0.00097 -0.00052 -0.00032 -0.00046 -0.00049 -0.00029 -0.00043 0.00025 0.00087 -0.00009 0.00054 -0.00190 -0.00180 -0.00192 -0.00216 -0.00206 -0.00217 -0.00169 -0.00159 -0.00170 0.00009 0.00014 -0.00006 -0.00013 -0.00008 -0.00028 -0.00002 0.00003 -0.00017 0.00080 0.00074 0.00081 0.00054 0.00048 0.00055 0.00096 0.00091 0.00098 -0.00009 -0.00004 -0.00006 -0.00006 -0.00001 -0.00003 -0.00004 0.00001 -0.00001 0.00013 0.00010 0.00007 0.00004 0.00001 -0.00001 0.00010 0.00006 0.00004</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="133">2.85884 2.85846 2.81758 2.87414 2.87371 2.08525 2.07041 2.07860 2.90980 2.11669 2.09356 2.91906 2.09083 2.09601 2.92020 2.09316 2.09604 2.08799 2.09166 2.08881 2.91795 2.09703 2.09618 2.08924 2.09086 2.09064 2.02900 2.01712 2.04206 2.01917 2.13867 2.01607 2.00680 2.01470 2.06066 2.09242 2.05153 2.00657 1.92831 1.96175 1.87331 1.91128 1.91513 1.87258 1.96013 1.89299 1.90422 1.91404 1.92081 1.86921 1.96941 1.89396 1.90845 1.91631 1.91212 1.86033 1.92348 1.94156 1.94264 1.88612 1.88747 1.88054 1.96573 1.91145 1.90731 1.90987 1.91102 1.85518 1.94660 1.93716 1.93573 1.88181 1.88219 1.87763 -2.45134 0.00001 2.47521 0.00448 1.55249 -0.58822 -2.64312 2.73854 0.59784 -1.45706 -0.01350 2.57110 -2.61863 -0.03403 1.43148 -0.68671 -2.71716 2.65078 0.53259 -1.49786 -1.02468 3.14031 1.10986 3.10731 0.97956 -1.04316 -1.00596 -3.13371 1.12676 1.04514 -1.08260 -3.10532 -1.03651 1.05517 -3.13058 1.06959 -3.12192 -1.02449 3.12157 -1.06994 1.02750 -3.13692 1.01679 -1.00890 -1.02182 3.13189 1.10620 1.01562 -1.11386 -3.13955 3.13044 -1.05401 1.03221 -1.02237 1.07636 -3.12061 1.00452 3.10326 -1.09371</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000098 0.000021 0.005124 0.001362</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.872292e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="26">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="26">1 1 1 2 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="26">2 3 4 3 5 10 11 12 6 13 14 7 15 16 8 17 18 19 20 21 9 22 23 24 25 26</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="26">1.513 1.5128 1.4911 1.521 1.5205 1.1035 1.0956 1.0999 1.5398 1.12 1.1079 1.5446 1.1064 1.1092 1.5452 1.1077 1.1092 1.1049 1.1068 1.1053 1.5441 1.1097 1.1092 1.1055 1.1064 1.1063</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="26">-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="48">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="48">2 3 1 1 3 3 5 1 1 2 2 11 1 1 1 6 6 13 2 2 2 7 7 15 4 4 4 8 8 17 5 5 5 19 19 20 6 6 6 9 9 22 8 8 8 24 24 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="48">1 1 2 2 2 2 2 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</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="48">4 4 5 10 5 10 10 11 12 11 12 12 6 13 14 13 14 14 7 15 16 15 16 16 8 17 18 17 18 18 19 20 21 20 21 21 9 22 23 22 23 23 24 25 26 25 26 26</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="48">116.2677 115.564 117.0205 115.6758 122.539 115.4913 114.9889 115.4409 118.079 119.8828 117.5193 114.9773 110.482 112.4081 107.3283 109.5143 109.7295 107.2829 112.3043 108.4747 109.1155 109.6649 110.0499 107.0805 112.8354 108.5136 109.3449 109.8016 109.5656 106.5813 110.2199 111.2443 111.3033 108.0619 108.1393 107.7445 112.624 109.523 109.2813 109.4286 109.4939 106.2909 111.5357 110.9935 110.9083 107.8179 107.8373 107.5803</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="48">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="58">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="58">4 4 4 4 2 2 2 3 3 3 5 5 10 10 1 1 1 3 3 3 10 10 10 1 1 1 13 13 13 14 14 14 2 2 2 15 15 15 16 16 16 4 4 4 17 17 17 18 18 18 6 6 6 22 22 22 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="58">1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="58">2 2 3 3 4 4 4 4 4 4 3 3 3 3 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="58">5 10 11 12 6 13 14 6 13 14 11 12 11 12 7 15 16 7 15 16 7 15 16 8 17 18 8 17 18 8 17 18 19 20 21 19 20 21 19 20 21 9 22 23 9 22 23 9 22 23 24 25 26 24 25 26 24 25</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="58">-140.4733 0.0 141.8074 0.201 88.9808 -33.6842 -151.4129 156.9351 34.2701 -83.4586 -0.7876 147.2633 -150.0313 -1.9804 82.127 -39.2422 -155.5723 152.0024 30.6332 -85.6969 -58.6133 180.0175 63.6874 178.0301 56.1165 -59.7655 -57.6299 -179.5435 64.5745 59.8833 -62.0304 -177.9123 -59.433 60.4141 -179.4154 61.2523 -178.9007 -58.7302 178.7976 -61.3553 58.8151 -179.7269 58.2601 -57.8024 -58.5421 179.4449 63.3824 58.1928 -63.8203 -179.8827 179.3537 -60.3959 59.1367 -58.5799 61.6704 -178.7969 57.5495 177.7999</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="58">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="0.681712"
                                 y3="1.067879"
                                 z3="0.352119">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="1.672465"
                                 y3="0.316919"
                                 z3="-0.486953">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="1.748756"
                                 y3="1.830246"
                                 z3="-0.366441">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.708834"
                                 y3="1.192106"
                                 z3="-0.160458">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.653941"
                                 y3="-0.565125"
                                 z3="0.260467">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.468699"
                                 y3="-0.11076"
                                 z3="0.136047">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.232958"
                                 y3="-2.031624"
                                 z3="0.218373">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.939745"
                                 y3="-0.003524"
                                 z3="-0.283974">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.701211"
                                 y3="-1.295199"
                                 z3="0.005227">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="1.350243"
                                 y3="-0.109467"
                                 z3="-1.448201">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="2.490338"
                                 y3="2.30065"
                                 z3="0.284146">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="1.521809"
                                 y3="2.460899"
                                 z3="-1.224528">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-0.777917"
                                 y3="1.441238"
                                 z3="-1.240184">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-1.169292"
                                 y3="2.042026"
                                 z3="0.393775">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="2.738445"
                                 y3="-0.231828"
                                 z3="1.317265">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="3.662007"
                                 y3="-0.439544"
                                 z3="-0.182616">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-1.394026"
                                 y3="-0.343806"
                                 z3="1.217889">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.981964"
                                 y3="-0.959793"
                                 z3="-0.381045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.233084"
                                 y3="-2.166011"
                                 z3="0.651014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.206793"
                                 y3="-2.421792"
                                 z3="-0.804621">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.924925"
                                 y3="-2.65748"
                                 z3="0.79304">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.010121"
                                 y3="0.237239"
                                 z3="-1.362728">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.422787"
                                 y3="0.840182"
                                 z3="0.247613">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.752571"
                                 y3="-1.210343"
                                 z3="-0.291435">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.274186"
                                 y3="-2.146505"
                                 z3="-0.536881">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.680822"
                                 y3="-1.544382"
                                 z3="1.07269">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                        </bondArray>
                        <formula concise="C8H17N"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">110.09230000000001</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H17N/c1-3-5-6-9-7-8(9)4-2/h8H,3-7H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,7,8,5,6,4,3,2,1/rA:26NCCCCCCCCHHHHHHHHHHHHHHHHH/rB:s1;s1s2;s1;s2;s4;s5;s6;s8;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="351">0.000000 1.499858 0.000000 1.495364 1.520034 0.000000 1.487207 2.557955 2.547430 0.000000 2.562184 1.516553 2.636319 3.817498 0.000000 2.461736 3.230782 3.791044 1.537130 4.149468 0.000000 3.468598 2.515411 3.935797 4.380649 1.526309 4.171182 0.000000 3.829813 4.627782 5.035033 2.534117 5.648109 1.533588 5.578745 0.000000 4.991441 5.631834 6.293543 3.894670 6.402040 2.530636 5.983487 1.527053 0.000000 2.252605 1.099832 2.256436 2.755390 2.196998 3.233617 2.692832 4.446419 5.388469 0.000000 2.189857 2.280065 1.092926 3.414856 2.870539 4.637974 4.340411 5.926026 7.165417 3.179545 0.000000 2.265410 2.272304 1.088826 2.778102 3.555806 4.172257 4.771840 5.183000 6.549848 2.585778 1.799952 0.000000 2.192109 2.799254 2.701635 1.110247 4.249129 2.186296 4.822191 2.770411 4.193421 2.641405 3.707244 2.515689 0.000000 2.092107 3.439078 3.022877 1.114253 4.629484 2.188734 5.310433 2.788929 4.206977 3.790759 3.670395 3.168025 1.784361 0.000000 2.617422 2.166250 2.840158 4.011856 1.111328 4.371498 2.168489 5.904061 6.657430 3.096753 2.746332 3.897652 4.658809 4.614505 0.000000 3.382370 2.150148 2.974268 4.665514 1.108283 5.151096 2.176624 6.616911 7.415147 2.656108 3.016511 3.752146 4.936468 5.461856 1.773628 0.000000 2.655391 3.570212 4.136869 2.174478 4.165534 1.109175 4.123442 2.181887 2.774671 3.833271 4.790961 4.725872 3.099693 2.534140 4.135182 5.247290 0.000000 2.723380 2.947406 3.904019 2.180350 3.713099 1.106866 3.441489 2.181004 2.766949 2.702048 4.809350 4.322207 2.558262 3.105858 4.153990 4.677232 1.762335 0.000000 3.294145 2.766399 4.155864 3.963140 2.175821 3.433494 1.097719 4.791978 5.051992 2.941055 4.654712 5.000932 4.542356 4.852335 2.539895 3.094397 3.247073 2.725169 0.000000 3.980166 2.808373 4.299026 4.687866 2.186679 4.442406 1.095186 5.710162 6.068738 2.548474 4.854613 4.948353 4.901144 5.723615 3.095318 2.536503 4.623253 3.533416 1.769861 0.000000 4.370894 3.471900 4.781993 5.378910 2.176009 5.120679 1.095790 6.526699 6.810443 3.741010 5.003088 5.677774 5.885960 6.245589 2.488649 2.532673 4.918020 4.418642 1.767495 1.767423 0.000000 4.154551 4.764446 5.116363 2.766432 5.946440 2.177937 5.927689 1.107533 2.167319 4.374961 6.101222 5.049966 2.539166 3.119489 6.359905 6.809405 3.099832 2.551472 5.275941 5.882017 6.946330 0.000000 4.112138 5.174455 5.301146 2.766932 6.237121 2.176051 6.343152 1.108041 2.167054 5.153585 6.090923 5.407675 3.093565 2.558131 6.344615 7.212288 2.541483 3.097215 5.556713 6.590891 7.268052 1.768341 0.000000 5.927553 6.606954 7.177608 4.705393 7.455020 3.489361 7.052093 2.177798 1.095704 6.308278 8.069578 7.329156 4.871230 4.887464 7.724036 8.450509 3.782693 3.779984 6.134295 7.082635 7.887600 2.505852 2.502709 0.000000 5.174139 5.526329 6.408865 4.227180 6.187020 2.803011 5.559878 2.183616 1.095880 5.134722 7.326733 6.686000 4.426951 4.779173 6.576897 7.151922 3.140691 2.585895 4.661218 5.494415 6.360720 2.536531 3.091571 1.766993 0.000000 5.135643 5.878317 6.552826 4.223948 6.461259 2.797510 5.995003 2.182653 1.096351 5.807365 7.313637 6.956066 4.763420 4.430692 6.556646 7.530843 2.586871 3.120725 4.970986 6.241647 6.704706 3.091161 2.536430 1.766654 1.765963 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">2.3617533 0.7609390 0.6034509</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">13  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">14  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <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>
                     </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="124">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</array>
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                            delimiter="|"
                            dictRef="x:label"
                            size="124">1   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  H  1S|2S|11  H  1S|2S|12  H  1S|2S|13  H  1S|2S|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</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="124">1.15981 0.83031 0.87228 0.83464 0.86572 0.93064 1.11357 0.00319 0.17163 0.32655 1.17433 0.81416 0.75026 0.50040 0.86012 0.86230 0.88756 0.08128 -0.01001 0.10148 1.17425 0.81430 0.74468 0.60966 0.87186 0.87936 0.91167 0.16832 0.11591 0.21286 1.17437 0.81418 0.73767 0.63022 0.79531 0.91010 0.91623 0.05251 0.14452 0.23442 1.17428 0.81424 0.72922 0.61412 0.89158 0.86589 0.91247 0.14757 0.06171 0.19299 1.17429 0.81423 0.72759 0.59916 0.86925 0.87444 0.91932 0.07879 0.10514 0.18881 1.17422 0.81435 0.72640 0.67682 0.92216 0.87717 0.92131 0.23269 0.13990 0.22809 1.17428 0.81429 0.72417 0.60116 0.86736 0.88349 0.91177 0.08309 0.11095 0.17829 1.17423 0.81435 0.72663 0.67333 0.91237 0.88546 0.92100 0.20758 0.15824 0.22996 0.51603 0.26287 0.51668 0.25795 0.51666 0.26900 0.51558 0.31183 0.51243 0.27015 0.50900 0.26848 0.51258 0.29511 0.51111 0.27808 0.51448 0.29185 0.51353 0.25649 0.51586 0.27530 0.51504 0.26560 0.51493 0.29265 0.51432 0.28991 0.51554 0.26645 0.51502 0.27217 0.51461 0.26991</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.1360 -0.0559 -1.3483</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.3563</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-56.6262 -57.7176 -58.8469</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.6303 -0.6148 -1.4090</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">1.1040 0.0126 -1.1167 -0.6303 -0.6148 -1.4090</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">11.0808 10.0000 5.8733 5.0563 4.6127 6.1308 1.2312 -0.3303 0.5378 -1.0883</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-1900.5969 -639.6281 -140.4073 -56.6730 -4.9703 -46.0279 28.7001 -19.0250 26.9634 -422.3965 -340.8058 -127.0298 13.1645 -6.3254 -18.5607</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="0.715185"
                                 y3="1.005098"
                                 z3="0.411176">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="1.742891"
                                 y3="0.383741"
                                 z3="-0.509034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="1.75934"
                                 y3="1.881538"
                                 z3="-0.244745">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.666817"
                                 y3="1.133126"
                                 z3="-0.133754">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.747249"
                                 y3="-0.568825"
                                 z3="0.120109">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.483873"
                                 y3="-0.137159"
                                 z3="0.165698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.17564"
                                 y3="-1.993419"
                                 z3="0.292485">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.943078"
                                 y3="-0.043289"
                                 z3="-0.333994">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.759727"
                                 y3="-1.316838"
                                 z3="-0.025268">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="1.373142"
                                 y3="0.081041"
                                 z3="-1.503656">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="2.508033"
                                 y3="2.308259"
                                 z3="0.431777">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="1.439346"
                                 y3="2.545221"
                                 z3="-1.061355">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-0.674443"
                                 y3="1.331695"
                                 z3="-1.236007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-1.137164"
                                 y3="2.005686"
                                 z3="0.361155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="3.043485"
                                 y3="-0.164627"
                                 z3="1.106528">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="3.661391"
                                 y3="-0.599224"
                                 z3="-0.507385">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-1.472302"
                                 y3="-0.313145"
                                 z3="1.259222">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.986999"
                                 y3="-1.012127"
                                 z3="-0.300991">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.27708"
                                 y3="-1.969191"
                                 z3="0.934958">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.888511"
                                 y3="-2.431052"
                                 z3="-0.682734">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.915005"
                                 y3="-2.668891"
                                 z3="0.760242">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.949197"
                                 y3="0.142975"
                                 z3="-1.427922">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.434698"
                                 y3="0.834144"
                                 z3="0.133797">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.802902"
                                 y3="-1.225901"
                                 z3="-0.379865">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.312112"
                                 y3="-2.202868"
                                 z3="-0.513814">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.787684"
                                 y3="-1.513764"
                                 z3="1.062976">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                        </bondArray>
                        <formula concise="C8H17N"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">110.09230000000001</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H17N/c1-3-5-6-9-7-8(9)4-2/h8H,3-7H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,7,8,5,6,4,3,2,1/rA:26NCCCCCCCCHHHHHHHHHHHHHHHHH/rB:s1;s1s2;s1;s2;s4;s5;s6;s8;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="351">0.000000 1.512961 0.000000 1.512825 1.521024 0.000000 1.491063 2.551294 2.541393 0.000000 2.586743 1.520507 2.667089 3.823209 0.000000 2.490154 3.337455 3.842139 1.539765 4.253329 0.000000 3.337382 2.545701 3.934109 4.246942 1.544641 4.105339 0.000000 3.877794 4.708641 5.081896 2.570100 5.732559 1.545246 5.513326 0.000000 5.060307 5.779689 6.382624 3.947174 6.551442 2.570530 5.982250 1.544071 0.000000 2.225617 1.103455 2.230649 2.673002 2.224210 3.316155 2.858935 4.473625 5.521416 0.000000 2.216518 2.274717 1.095588 3.432263 2.903786 4.688942 4.316748 5.985883 7.255000 3.161388 0.000000 2.250497 2.251487 1.099874 2.700070 3.578233 4.152834 4.793147 5.141506 6.558913 2.504435 1.851401 0.000000 2.179667 2.696407 2.684815 1.120023 4.142344 2.185746 4.638496 2.801948 4.242593 2.414203 3.723350 2.443615 0.000000 2.105915 3.417989 2.961801 1.107936 4.666356 2.179494 5.193479 2.818307 4.250450 3.671976 3.658415 2.992163 1.794241 0.000000 2.696803 2.145295 2.767988 4.121747 1.106414 4.624162 2.181810 6.158633 6.992298 3.108610 2.618618 3.823121 4.642137 4.769032 0.000000 3.478179 2.155659 3.137030 4.676966 1.109201 5.209633 2.188841 6.630093 7.471304 2.586774 3.265841 3.889974 4.801958 5.528657 1.781964 0.000000 2.691105 3.734949 4.185936 2.163536 4.378078 1.107655 4.131027 2.185027 2.808848 3.985652 4.837301 4.693935 3.093258 2.509147 4.520808 5.436684 0.000000 2.733827 3.073113 3.989842 2.175453 3.783973 1.109167 3.364139 2.183114 2.803015 2.865603 4.876182 4.372645 2.542725 3.093248 4.352489 4.671253 1.777178 0.000000 3.071884 2.799711 4.056155 3.813823 2.187785 3.401611 1.104884 4.809269 5.168851 3.187400 4.479399 4.938776 4.406516 4.685880 2.531023 3.105173 3.225947 2.751289 0.000000 3.792158 2.823905 4.336699 4.419779 2.202244 4.165904 1.106806 5.400675 5.794508 2.692607 4.907852 5.010828 4.586187 5.470746 3.110000 2.555278 4.421740 3.229184 1.789997 0.000000 4.296423 3.507631 4.801246 5.299435 2.201860 5.110115 1.105314 6.512164 6.855444 3.881327 5.004552 5.716883 5.733572 6.199276 2.531355 2.539191 5.004696 4.369979 1.789666 1.786739 0.000000 4.189658 4.787276 5.156824 2.804377 5.945803 2.182951 5.812740 1.109689 2.180700 4.323446 6.158595 5.016420 2.573789 3.154988 6.513854 6.715514 3.100001 2.540563 5.282600 5.530312 6.861743 0.000000 4.162655 5.236748 5.312096 2.796810 6.339163 2.179488 6.284600 1.109237 2.181208 5.134563 6.130078 5.302121 3.121366 2.588989 6.626508 7.267746 2.536504 3.096610 5.540884 6.297999 7.278903 1.775497 0.000000 6.004364 6.742035 7.262056 4.767891 7.595164 3.535386 7.052744 2.204455 1.105542 6.412061 8.160810 7.324715 4.931374 4.942661 8.056144 8.488418 3.822647 3.822701 6.264776 6.805816 7.933988 2.531495 2.525790 0.000000 5.231231 5.678347 6.517239 4.274446 6.307759 2.841012 5.550623 2.198250 1.106384 5.305434 7.424183 6.739474 4.469004 4.817457 6.868300 7.155519 3.177989 2.620937 4.818114 5.208366 6.373177 2.543675 3.107712 1.787418 0.000000 5.200514 6.054668 6.633830 4.263567 6.669878 2.829788 6.031995 2.197085 1.106271 5.980395 7.392045 6.950539 4.803565 4.461428 6.963256 7.667538 2.615530 3.155295 5.086810 6.009003 6.808231 3.106834 2.549636 1.787547 1.785301 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">2.4029393 0.7422950 0.5952045</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= 123 123 123 124 124 MxSgAt= 26 MxSgA2= 26.</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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= 3916 NPrTT= 19155 LenC2= 3749 LenP2D= 12960.</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= 124 RedAO= T EigKep= 2.79D-03 NBF= 124</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124</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= 123 123 123 123 124 MxSgAt= 26 MxSgA2= 26.</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">-368.977569398833</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-369.059319176356</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.081749777523</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-369.221698674661</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.162379498305</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-369.221276345264</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000422329397</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-369.223228432543</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001952087279</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-369.223277563125</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000049130582</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-369.223283152127</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005589002</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-369.223246592698</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000036559429</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-369.223246628589</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000035892</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-369.223246666699</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000038110</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-369.223246675056</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000008357</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-369.223246675661</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000605</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-369.223246675698</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000037</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-369.223246675700</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000002</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-369.223246676</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">14</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">3.674440953107e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.777829750522e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">5.804890283356e+02</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=31112615.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       66218 IEndB=       66218 NGot=   402653184 MDV=   372551842</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   372551842 LenY=   372536025</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=   7750 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-5.35221380e-02 -2.20101235e-02 -5.30456380e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="26">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="26">7 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</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008411584 0.001371179 -0.000935099</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009144830 0.003690280 0.003267641</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007807948 0.003696386 0.004073340</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001703810 0.000536534 0.011346031</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005374001 0.003279066 0.002660828</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000195952 0.004818938 0.000887900</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000027102 -0.004664073 0.003773803</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000836465 0.000441836 -0.000213682</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005617771 -0.001317760 -0.000569599</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003669168 0.003391857 -0.002171724</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004037651 -0.002164042 0.002529457</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007519189 0.000313114 -0.007645005</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001982846 -0.001051755 -0.005365486</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000033524 -0.003605709 -0.001923585</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002466478 0.001747495 -0.003948557</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000780461 -0.001519946 -0.001166910</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000384181 0.002578044 -0.000372911</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000294052 -0.000077864 -0.002755443</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004952773 -0.000100116 0.002269975</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000068176 -0.001886987 -0.007228078</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003977692 -0.004312266 0.002996844</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000596902 -0.000033007 -0.001408611</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000556637 0.000561650 0.000878088</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006763215 -0.000236452 -0.001685106</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003323522 -0.004728362 -0.003713323</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000782767 -0.000728041 0.006419213</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.011346031</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.003726236</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">-369.227306527046</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-369.227344077804</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000037550758</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-369.227343918456</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000159348</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-369.227344229773</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000311317</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-369.227344235674</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005902</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-369.227344238448</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002774</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-369.227344238476</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000028</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-369.227344238484</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000008</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">-369.227344238</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">8</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">3.672051853844e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.772806473124e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">5.781212273860e+02</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=31111910.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       66218 IEndB=       66218 NGot=   402653184 MDV=   372551842</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   372551842 LenY=   372536025</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=   7750 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="124">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="124">O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="124">-13.989714 -9.921810 -9.913546 -9.913433 -9.889094 -9.888673 -9.883123 -9.878487 -9.876635 -0.869747 -0.717840 -0.689145 -0.658416 -0.591529 -0.563016 -0.531685 -0.514915 -0.498935 -0.436239 -0.418675 -0.403218 -0.382952 -0.375933 -0.363190 -0.349268 -0.338416 -0.325997 -0.314793 -0.303355 -0.295546 -0.288847 -0.286036 -0.274744 -0.261331 -0.254037 -0.178109 0.068556 0.080494 0.087107 0.090733 0.098412 0.107048 0.125073 0.134031 0.136036 0.143465 0.154092 0.157752 0.169661 0.173829 0.178522 0.179559 0.186619 0.189227 0.201302 0.207288 0.212956 0.222170 0.233208 0.238832 0.246139 0.263359 0.267383 0.278181 0.285678 0.293909 0.299905 0.318319 0.321611 0.336797 0.340476 0.364276 0.369601 0.372511 0.385821 0.399758 0.412759 0.448884 0.457624 0.468793 0.484008 0.487254 0.504768 0.510069 0.553937 0.590801 0.668689 0.759134 0.817445 0.856703 0.863863 0.874218 0.893104 0.934173 0.971443 0.979134 0.992476 1.005975 1.029110 1.070320 1.082692 1.093469 1.095731 1.114403 1.128477 1.149719 1.154476 1.183869 1.187025 1.206115 1.220445 1.322355 1.381932 1.417309 1.540814 22.452197 22.508540 22.578850 22.600567 22.630730 22.651562 22.671476 22.681193 31.529782</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="124">22.048384 15.957513 15.956812 15.958483 15.958036 15.959050 15.957696 15.957784 15.957764 1.710191 1.370431 1.393078 1.431790 1.499906 1.430832 1.401207 1.267872 1.255863 1.196966 0.917476 1.026907 0.973235 1.019435 1.002100 1.116478 1.142013 1.157932 1.214543 1.107512 1.275606 1.096823 1.177542 1.048752 1.464405 1.508869 1.683304 1.391636 1.450803 1.250226 0.949064 1.106914 1.231320 1.103767 1.208303 1.036857 0.915919 1.251920 1.141156 1.143488 1.105203 1.166831 1.050660 0.948804 1.155325 1.194158 1.196413 1.221922 1.115620 1.408749 1.149077 1.463468 1.414063 1.380147 1.215369 1.368463 1.436895 1.414615 1.198677 1.686134 1.679646 1.463969 1.978679 1.474709 1.693401 1.995722 2.338462 2.246182 2.142727 2.284912 1.679218 1.775173 2.693625 2.289088 1.760488 1.927449 1.860792 2.054739 2.235857 2.243502 2.797867 2.862630 2.650394 2.781863 3.013746 3.070220 3.042002 3.063287 3.016989 2.475771 2.663480 2.572349 2.527297 2.567826 2.617506 2.670785 2.558015 2.591542 2.653674 2.661280 2.544707 2.735827 2.665876 2.716906 3.453367 3.511079 57.413484 57.416335 57.403344 57.403407 57.387874 57.388187 57.376147 57.375899 80.072241</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">3.672051853844D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
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                  <scalar dataType="xsd:string">PT607S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
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               </property>
               <property>
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="26">N 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</array>
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                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                     <module cmlx:templateRef="l601.grossorbpop">
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                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="26">N 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="26">-0.117727 -0.027072 -0.488273 -0.394343 -0.406288 -0.351125 -0.692831 -0.346331 -0.690469 0.219306 0.230030 0.208962 0.161740 0.218671 0.211531 0.191389 0.207830 0.193022 0.235449 0.201881 0.214141 0.190787 0.192974 0.214750 0.209784 0.212210</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
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               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-3.19464573e-02 3.63492249e-02 -5.50314719e-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">-0.0812 0.0924 -1.3988</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.4042</scalar>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.5115 -0.6731 -1.0724</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">1.3614 0.0814 -1.4428 -0.5115 -0.6731 -1.0724</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">10.5846 10.9356 4.5923 4.7933 4.2553 6.0729 0.4831 -0.0106 0.7558 -0.5593</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-1935.8157 -634.3907 -142.3617 -74.1481 -7.4485 -64.0277 26.4590 -24.1677 23.2767 -428.9888 -347.2315 -127.8377 14.6968 -5.2997 -22.7437</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">-369.2273442</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">5.149E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">4.28E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">1.0121603,0.0605015,-1.0726618,-0.3802731,-0.5004496,-0.7973092</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C8H17N1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.0319465 0.0363492 -0.5503147</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="0.71518522"
                        y3="1.00509797"
                        z3="0.41117627">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000061209 0.000070228 -0.000073519</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000109688 0.000167677 -0.000039087</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000017099 -0.000155004 0.000050412</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000047976 0.000032324 0.000096762</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000123676 -0.000070183 0.000051051</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000034112 -0.000006694 0.000020957</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000000239 -0.000031399 0.000016538</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000016590 0.000012576 -0.000005952</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000025721 -0.000006018 0.000010055</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000007211 -0.000017319 -0.000011782</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000000498 0.000007124 0.000013478</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000034870 0.000037242 -0.000021916</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000011155 -0.000006491 -0.000058545</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000016363 -0.000036989 -0.000013331</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000034955 0.000022865 -0.000000523</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000047324 -0.000002707 -0.000019212</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000012296 0.000012551 -0.000000020</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000009457 -0.000005195 -0.000020929</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000019913 0.000013258 0.000012602</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000004321 -0.000008680 -0.000036120</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000018691 -0.000014574 0.000012539</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000006964 -0.000004439 -0.000007344</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000001745 0.000003418 0.000011508</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000019571 0.000013556 -0.000009834</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000019739 -0.000023779 -0.000012445</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000005718 -0.000003347 0.000034658</array>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a2"
                        x3="1.74289095"
                        y3="0.38374103"
                        z3="-0.50903422"/>
                  <atom elementType="C"
                        id="a3"
                        x3="1.75934037"
                        y3="1.88153801"
                        z3="-0.24474495"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.66681651"
                        y3="1.13312564"
                        z3="-0.13375388"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.74724949"
                        y3="-0.56882512"
                        z3="0.12010939"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.48387254"
                        y3="-0.13715916"
                        z3="0.16569834"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.17564046"
                        y3="-1.99341851"
                        z3="0.29248525"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.94307837"
                        y3="-0.04328896"
                        z3="-0.33399429"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.75972684"
                        y3="-1.31683812"
                        z3="-0.02526754"/>
                  <atom elementType="H"
                        id="a10"
                        x3="1.3731416"
                        y3="0.08104116"
                        z3="-1.50365567"/>
                  <atom elementType="H"
                        id="a11"
                        x3="2.50803267"
                        y3="2.30825861"
                        z3="0.43177732"/>
                  <atom elementType="H"
                        id="a12"
                        x3="1.43934611"
                        y3="2.54522061"
                        z3="-1.06135546"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-0.6744434"
                        y3="1.33169509"
                        z3="-1.23600744"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-1.13716428"
                        y3="2.00568577"
                        z3="0.36115458"/>
                  <atom elementType="H"
                        id="a15"
                        x3="3.04348471"
                        y3="-0.16462725"
                        z3="1.1065276"/>
                  <atom elementType="H"
                        id="a16"
                        x3="3.66139055"
                        y3="-0.59922401"
                        z3="-0.50738455"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-1.47230182"
                        y3="-0.31314496"
                        z3="1.25922197"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.98699853"
                        y3="-1.01212703"
                        z3="-0.30099108"/>
                  <atom elementType="H"
                        id="a19"
                        x3="1.27707964"
                        y3="-1.96919145"
                        z3="0.93495751"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.88851104"
                        y3="-2.43105236"
                        z3="-0.68273369"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.91500501"
                        y3="-2.66889138"
                        z3="0.76024159"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.94919748"
                        y3="0.14297537"
                        z3="-1.4279216"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.43469837"
                        y3="0.83414386"
                        z3="0.13379695"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-4.80290233"
                        y3="-1.22590095"
                        z3="-0.3798649"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.31211197"
                        y3="-2.20286846"
                        z3="-0.51381365"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.78768437"
                        y3="-1.51376438"
                        z3="1.06297616"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">110.09230000000001</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C8H17N/c1-3-5-6-9-7-8(9)4-2/h8H,3-7H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,7,8,5,6,4,3,2,1/rA:26NCCCCCCCCHHHHHHHHHHHHHHHHH/rB:s1;s1s2;s1;s2;s4;s5;s6;s8;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s9;s9;s9;/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-KIMIK2063</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000284188</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">30-Mar-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">72</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C8H17N)]</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="0.71519"
                        y3="1.0051"
                        z3="0.41118"/>
                  <atom elementType="C"
                        id="a2"
                        x3="1.74289"
                        y3="0.38374"
                        z3="-0.50903"/>
                  <atom elementType="C"
                        id="a3"
                        x3="1.75934"
                        y3="1.88154"
                        z3="-0.24475"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.66682"
                        y3="1.13313"
                        z3="-0.13375"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.74725"
                        y3="-0.56883"
                        z3="0.12011"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.48387"
                        y3="-0.13716"
                        z3="0.1657"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.17564"
                        y3="-1.99342"
                        z3="0.29249"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.94308"
                        y3="-0.04329"
                        z3="-0.33399"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.75973"
                        y3="-1.31684"
                        z3="-0.02527"/>
                  <atom elementType="H"
                        id="a10"
                        x3="1.37314"
                        y3="0.08104"
                        z3="-1.50366"/>
                  <atom elementType="H"
                        id="a11"
                        x3="2.50803"
                        y3="2.30826"
                        z3="0.43178"/>
                  <atom elementType="H"
                        id="a12"
                        x3="1.43935"
                        y3="2.54522"
                        z3="-1.06136"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-0.67444"
                        y3="1.3317"
                        z3="-1.23601"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-1.13716"
                        y3="2.00569"
                        z3="0.36116"/>
                  <atom elementType="H"
                        id="a15"
                        x3="3.04348"
                        y3="-0.16463"
                        z3="1.10653"/>
                  <atom elementType="H"
                        id="a16"
                        x3="3.66139"
                        y3="-0.59922"
                        z3="-0.50739"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-1.4723"
                        y3="-0.31315"
                        z3="1.25922"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.9870"
                        y3="-1.01213"
                        z3="-0.30099"/>
                  <atom elementType="H"
                        id="a19"
                        x3="1.27708"
                        y3="-1.96919"
                        z3="0.93496"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.88851"
                        y3="-2.43105"
                        z3="-0.68273"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.91501"
                        y3="-2.66889"
                        z3="0.76024"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.9492"
                        y3="0.14298"
                        z3="-1.42792"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.4347"
                        y3="0.83414"
                        z3="0.1338"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-4.8029"
                        y3="-1.2259"
                        z3="-0.37987"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.31211"
                        y3="-2.20287"
                        z3="-0.51381"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.78768"
                        y3="-1.51376"
                        z3="1.06298"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
               </bondArray>
               <formula concise="C8H17N"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">110.09230000000001</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/C8H17N/c1-3-5-6-9-7-8(9)4-2/h8H,3-7H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,7,8,5,6,4,3,2,1/rA:26NCCCCCCCCHHHHHHHHHHHHHHHHH/rB:s1;s1s2;s1;s2;s4;s5;s6;s8;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s9;s9;s9;/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-2846.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=000284188-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000284188</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">14 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="26">14.0030740 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">2 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="26">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000213 0.000063 0.048999 0.017341</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">-3.394095e-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">458.2527254058</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">124</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">284</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">124</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">36</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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="0.715185"
                                 y3="1.005098"
                                 z3="0.411176">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="1.742891"
                                 y3="0.383741"
                                 z3="-0.509034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="1.75934"
                                 y3="1.881538"
                                 z3="-0.244745">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.666817"
                                 y3="1.133126"
                                 z3="-0.133754">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.747249"
                                 y3="-0.568825"
                                 z3="0.120109">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.483873"
                                 y3="-0.137159"
                                 z3="0.165698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.17564"
                                 y3="-1.993419"
                                 z3="0.292485">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.943078"
                                 y3="-0.043289"
                                 z3="-0.333994">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.759727"
                                 y3="-1.316838"
                                 z3="-0.025268">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="1.373142"
                                 y3="0.081041"
                                 z3="-1.503656">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="2.508033"
                                 y3="2.308259"
                                 z3="0.431777">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="1.439346"
                                 y3="2.545221"
                                 z3="-1.061355">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-0.674443"
                                 y3="1.331695"
                                 z3="-1.236007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-1.137164"
                                 y3="2.005686"
                                 z3="0.361155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="3.043485"
                                 y3="-0.164627"
                                 z3="1.106528">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="3.661391"
                                 y3="-0.599224"
                                 z3="-0.507385">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-1.472302"
                                 y3="-0.313145"
                                 z3="1.259222">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.986999"
                                 y3="-1.012127"
                                 z3="-0.300991">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.27708"
                                 y3="-1.969191"
                                 z3="0.934958">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.888511"
                                 y3="-2.431052"
                                 z3="-0.682734">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.915005"
                                 y3="-2.668891"
                                 z3="0.760242">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.949197"
                                 y3="0.142975"
                                 z3="-1.427922">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.434698"
                                 y3="0.834144"
                                 z3="0.133797">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.802902"
                                 y3="-1.225901"
                                 z3="-0.379865">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.312112"
                                 y3="-2.202868"
                                 z3="-0.513814">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.787684"
                                 y3="-1.513764"
                                 z3="1.062976">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                        </bondArray>
                        <formula concise="C8H17N"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">110.09230000000001</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H17N/c1-3-5-6-9-7-8(9)4-2/h8H,3-7H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,7,8,5,6,4,3,2,1/rA:26NCCCCCCCCHHHHHHHHHHHHHHHHH/rB:s1;s1s2;s1;s2;s4;s5;s6;s8;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="351">0.000000 1.512961 0.000000 1.512825 1.521024 0.000000 1.491063 2.551295 2.541393 0.000000 2.586743 1.520506 2.667089 3.823209 0.000000 2.490154 3.337455 3.842139 1.539765 4.253329 0.000000 3.337382 2.545701 3.934109 4.246943 1.544642 4.105339 0.000000 3.877793 4.708641 5.081895 2.570100 5.732558 1.545245 5.513325 0.000000 5.060307 5.779689 6.382623 3.947174 6.551442 2.570530 5.982250 1.544071 0.000000 2.225617 1.103456 2.230649 2.673003 2.224210 3.316156 2.858935 4.473625 5.521417 0.000000 2.216519 2.274717 1.095588 3.432264 2.903786 4.688942 4.316749 5.985883 7.255001 3.161389 0.000000 2.250497 2.251487 1.099874 2.700070 3.578233 4.152834 4.793148 5.141505 6.558913 2.504435 1.851401 0.000000 2.179666 2.696407 2.684814 1.120022 4.142343 2.185746 4.638496 2.801948 4.242593 2.414203 3.723350 2.443615 0.000000 2.105914 3.417989 2.961801 1.107936 4.666356 2.179494 5.193479 2.818307 4.250450 3.671977 3.658415 2.992163 1.794241 0.000000 2.696804 2.145296 2.767988 4.121748 1.106415 4.624163 2.181811 6.158633 6.992299 3.108610 2.618619 3.823121 4.642137 4.769032 0.000000 3.478180 2.155659 3.137030 4.676967 1.109202 5.209634 2.188842 6.630093 7.471305 2.586774 3.265841 3.889974 4.801957 5.528657 1.781965 0.000000 2.691105 3.734949 4.185936 2.163536 4.378077 1.107655 4.131027 2.185027 2.808848 3.985653 4.837302 4.693935 3.093258 2.509147 4.520808 5.436685 0.000000 2.733827 3.073114 3.989842 2.175453 3.783973 1.109167 3.364139 2.183113 2.803015 2.865604 4.876183 4.372645 2.542724 3.093248 4.352490 4.671254 1.777177 0.000000 3.071884 2.799711 4.056154 3.813824 2.187784 3.401612 1.104884 4.809269 5.168851 3.187400 4.479399 4.938776 4.406516 4.685880 2.531022 3.105173 3.225947 2.751290 0.000000 3.792158 2.823904 4.336698 4.419779 2.202244 4.165904 1.106805 5.400674 5.794508 2.692606 4.907852 5.010828 4.586187 5.470746 3.110001 2.555278 4.421740 3.229185 1.789997 0.000000 4.296423 3.507631 4.801246 5.299435 2.201860 5.110115 1.105314 6.512164 6.855445 3.881327 5.004552 5.716883 5.733571 6.199275 2.531355 2.539191 5.004696 4.369979 1.789666 1.786739 0.000000 4.189658 4.787276 5.156824 2.804377 5.945802 2.182951 5.812739 1.109689 2.180700 4.323446 6.158595 5.016420 2.573789 3.154988 6.513854 6.715513 3.100001 2.540562 5.282600 5.530311 6.861743 0.000000 4.162655 5.236747 5.312096 2.796809 6.339162 2.179487 6.284599 1.109237 2.181208 5.134563 6.130078 5.302120 3.121366 2.588989 6.626508 7.267746 2.536504 3.096609 5.540884 6.297998 7.278902 1.775498 0.000000 6.004364 6.742035 7.262056 4.767890 7.595163 3.535386 7.052743 2.204455 1.105542 6.412061 8.160810 7.324715 4.931374 4.942661 8.056144 8.488418 3.822646 3.822700 6.264776 6.805816 7.933987 2.531495 2.525790 0.000000 5.231231 5.678347 6.517238 4.274446 6.307758 2.841012 5.550622 2.198250 1.106384 5.305434 7.424183 6.739474 4.469004 4.817457 6.868300 7.155520 3.177988 2.620937 4.818115 5.208366 6.373177 2.543675 3.107711 1.787418 0.000000 5.200513 6.054668 6.633829 4.263567 6.669877 2.829787 6.031995 2.197085 1.106271 5.980395 7.392045 6.950538 4.803564 4.461428 6.963256 7.667538 2.615529 3.155294 5.086810 6.009002 6.808231 3.106834 2.549636 1.787547 1.785301 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C8H17N</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="0.848023"
                                 y3="-0.896729"
                                 z3="-0.539366">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="1.792064"
                                 y3="-0.293231"
                                 z3="0.477308">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="1.958283"
                                 y3="-1.742015"
                                 z3="0.044975">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.525987"
                                 y3="-1.215839"
                                 z3="-0.056112">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.712452"
                                 y3="0.815685"
                                 z3="-0.007595">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.455497"
                                 y3="-0.001324"
                                 z3="-0.234551">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.009723"
                                 y3="2.190953"
                                 z3="-0.0346">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.908708"
                                 y3="-0.288615"
                                 z3="0.205249">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.837939"
                                 y3="0.930243"
                                 z3="0.017985">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="1.37468"
                                 y3="-0.144091"
                                 z3="1.487833">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="2.758255"
                                 y3="-2.015346"
                                 z3="-0.65191">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="1.687247"
                                 y3="-2.523105"
                                 z3="0.770344">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-0.536852"
                                 y3="-1.541025"
                                 z3="1.015609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-0.899809"
                                 y3="-2.065073"
                                 z3="-0.661572">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="3.066304"
                                 y3="0.558357"
                                 z3="-1.023826">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="3.60644"
                                 y3="0.858247"
                                 z3="0.647615">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-1.438706"
                                 y3="0.300885"
                                 z3="-1.300049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.054936"
                                 y3="0.85605"
                                 z3="0.343992">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.130951"
                                 y3="2.157691"
                                 z3="-0.703494">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.661936"
                                 y3="2.483495"
                                 z3="0.974599">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.689852"
                                 y3="2.982347"
                                 z3="-0.399073">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.919091"
                                 y3="-0.600525"
                                 z3="1.27015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.303781"
                                 y3="-1.147808"
                                 z3="-0.374504">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.874477"
                                 y3="0.701603"
                                 z3="0.327073">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.487909"
                                 y3="1.791411"
                                 z3="0.617947">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.86261"
                                 y3="1.24885"
                                 z3="-1.041126">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                        </bondArray>
                        <formula concise="C8H17N"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">110.09230000000001</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H17N/c1-3-5-6-9-7-8(9)4-2/h8H,3-7H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,7,8,5,6,4,3,2,1/rA:26NCCCCCCCCHHHHHHHHHHHHHHHHH/rB:s1;s1s2;s1;s2;s4;s5;s6;s8;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">2.4029391 0.7422951 0.5952046</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= 3916 NPrTT= 19155 LenC2= 3749 LenP2D= 12960.</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= 124 RedAO= T EigKep= 2.79D-03 NBF= 124</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124</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= 124 124 124 124 124 MxSgAt= 26 MxSgA2= 26.</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">-368.991743693990</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-369.069727920034</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.077984226044</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-369.225757054080</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.156029134046</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-369.225200236351</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000556817729</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-369.227268515496</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002068279145</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-369.227322586209</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000054070713</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-369.227328162186</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005575977</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-369.227375572388</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000047410201</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-369.227375635534</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000063146</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-369.227375674759</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000039225</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-369.227375687354</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000012595</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-369.227375688414</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001060</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-369.227375688500</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000086</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-369.227375688506</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000006</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-369.227375688508</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000003</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-369.227375689</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">3.672050413114e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.772806262273e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">5.781211198677e+02</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=31112122.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       66430 IEndB=       66430 NGot=   402653184 MDV=   372551630</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   372551630 LenY=   372535813</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=   7750 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=    26.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     27 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=11111111111111111111111111</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= 402652796 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=31114379.</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= 7750 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 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">78 vectors produced by pass 0 Test12= 3.91D-15 1.23D-09 XBig12= 8.25D+01 2.84D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 78 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">78 vectors produced by pass 1 Test12= 3.91D-15 1.23D-09 XBig12= 6.15D+00 4.61D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">78 vectors produced by pass 2 Test12= 3.91D-15 1.23D-09 XBig12= 1.28D-02 1.26D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">78 vectors produced by pass 3 Test12= 3.91D-15 1.23D-09 XBig12= 1.63D-06 1.09D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">27 vectors produced by pass 4 Test12= 3.91D-15 1.23D-09 XBig12= 3.42D-11 6.71D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 5 Test12= 3.91D-15 1.23D-09 XBig12= 8.83D-16 2.87D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 8.88D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 342 with 81 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 93.33 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">108.303 -1.080 95.645 0.627 0.801 76.042</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">146.414 0.432 145.027 3.469 4.096 134.035</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">PT672S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-03-30T04:47:22.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="36">-13.98972 -9.92181 -9.91355 -9.91344 -9.88910 -9.88868 -9.88313 -9.87849 -9.87664 -0.86975 -0.71784 -0.68915 -0.65842 -0.59153 -0.56302 -0.53168 -0.51492 -0.49894 -0.43624 -0.41867 -0.40322 -0.38295 -0.37594 -0.36319 -0.34927 -0.33842 -0.32600 -0.31479 -0.30336 -0.29555 -0.28885 -0.28604 -0.27474 -0.26133 -0.25404 -0.17811</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="88">0.06856 0.08049 0.08711 0.09073 0.09840 0.10705 0.12507 0.13403 0.13603 0.14347 0.15409 0.15775 0.16966 0.17383 0.17852 0.17956 0.18662 0.18923 0.20130 0.20729 0.21295 0.22217 0.23321 0.23884 0.24614 0.26336 0.26738 0.27818 0.28568 0.29391 0.29990 0.31833 0.32160 0.33680 0.34047 0.36427 0.36960 0.37250 0.38582 0.39976 0.41276 0.44888 0.45762 0.46879 0.48400 0.48725 0.50477 0.51006 0.55393 0.59077 0.66868 0.75912 0.81744 0.85669 0.86385 0.87422 0.89309 0.93418 0.97145 0.97912 0.99247 1.00597 1.02911 1.07032 1.08269 1.09347 1.09573 1.11441 1.12848 1.14972 1.15447 1.18387 1.18703 1.20612 1.22045 1.32236 1.38194 1.41730 1.54082 22.45220 22.50854 22.57885 22.60056 22.63073 22.65156 22.67147 22.68119 31.52977</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="26">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="26">N 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</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="26">-0.117822 -0.027053 -0.488238 -0.394267 -0.406284 -0.351161 -0.692832 -0.346334 -0.690462 0.219293 0.230031 0.208952 0.161733 0.218658 0.211542 0.191384 0.207844 0.193034 0.235458 0.201878 0.214138 0.190792 0.192983 0.214738 0.209785 0.212209</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="9">1 2 3 4 5 6 7 8 9</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="9">N C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="9">-0.117822 0.192240 -0.049256 -0.013876 -0.003357 0.049716 -0.041357 0.037442 -0.053730</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-3.95219785e-02 -1.02895398e-01 5.41349854e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.08302886e+02 -1.08026520e+00 9.56454286e+01 6.27458789e-01 8.01025194e-01 7.60419259e+01</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">-11.9794 -3.4559 -0.0009 -0.0006 -0.0003 11.5429 44.5232 67.8467 77.6774</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="72">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="72">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="72">44.4778 67.7940 77.6398 88.3323 136.3512 173.2491 211.4928 226.4844 288.1311 311.3128 334.0031 399.7879 461.7379 484.5402 700.2615 741.9047 775.9283 799.6653 803.2532 846.9164 901.0100 929.6880 951.0420 988.0506 1013.5356 1035.2886 1064.6823 1082.7764 1084.5360 1101.0780 1109.5052 1126.1726 1158.2311 1178.1982 1216.3067 1237.7663 1264.3508 1269.9481 1282.8318 1286.3217 1311.2985 1341.7042 1367.5542 1380.1926 1389.8859 1396.6870 1455.0692 1464.0550 1469.0533 1472.9870 1476.2489 1476.4648 1480.4732 1485.9518 1489.6139 2860.7941 2963.1695 2972.7755 2974.6596 2975.9865 2980.1670 3003.9900 3008.9758 3025.9046 3042.5241 3044.8642 3052.9285 3070.0792 3071.3414 3072.2698 3082.3544 3159.1610</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="72">2.2751 1.7854 2.4930 2.5027 2.2416 2.4871 1.2293 1.1161 2.2156 2.6125 2.9653 2.6356 2.8779 2.6151 2.5657 1.0742 3.0703 1.2643 1.1812 2.5095 1.7100 1.2223 1.2123 2.5529 1.3643 2.4901 2.1662 2.2013 1.2781 1.7908 2.0416 1.9004 1.9727 2.0551 1.3955 1.7140 1.2321 1.2811 1.1559 1.1053 1.3782 1.4389 1.4863 1.3276 1.2210 1.7664 1.0774 1.0793 1.0969 1.1153 1.0444 1.0435 1.0806 1.0635 1.0866 1.0698 1.0587 1.0399 1.0409 1.0543 1.0602 1.0931 1.0938 1.0880 1.0955 1.0989 1.0614 1.1006 1.0994 1.0994 1.1005 1.1149</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="72">0.0027 0.0048 0.0089 0.0115 0.0246 0.0440 0.0324 0.0337 0.1084 0.1492 0.1949 0.2482 0.3615 0.3617 0.7413 0.3484 1.0891 0.4763 0.4490 1.0605 0.8179 0.6224 0.6460 1.4684 0.8258 1.5725 1.4468 1.5206 0.8857 1.2792 1.4807 1.4200 1.5592 1.6808 1.2164 1.5472 1.1605 1.2174 1.1207 1.0775 1.3962 1.5262 1.6377 1.4901 1.3898 2.0302 1.3440 1.3630 1.3947 1.4257 1.3410 1.3403 1.3955 1.3835 1.4206 5.1584 5.4768 5.4144 5.4269 5.5013 5.5477 5.8120 5.8350 5.8694 5.9751 6.0025 5.8287 6.1121 6.1102 6.1139 6.1604 6.5560</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="72">0.2041 0.0100 0.3544 0.4739 0.6427 1.0077 1.2369 0.0549 1.4939 0.8270 3.6920 1.8764 2.0364 0.9373 1.0846 9.2344 16.1195 2.2974 0.3105 7.9496 9.4624 4.2892 8.6878 9.8240 2.0957 2.0701 6.8097 3.5704 11.8225 3.4118 0.2198 6.1602 9.9225 1.7832 0.7385 9.8035 0.7443 2.5289 1.2888 1.9165 10.4327 1.3396 19.9697 12.5869 10.1259 7.2012 6.0036 2.0252 1.3105 1.0500 1.2705 24.1889 4.2426 21.1681 10.6341 85.9318 23.9727 29.3969 15.2046 78.9714 32.4899 21.7044 10.5415 6.0412 5.5403 58.2387 38.9546 63.0571 102.7513 53.7011 50.6289 26.6762</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="26">7 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</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="5616">-0.03 0.04 0.01 0.04 0.00 -0.03 -0.02 0.00 -0.06 -0.01 0.05 0.08 0.06 -0.03 -0.07 -0.05 0.01 0.00 0.16 0.03 0.12 -0.03 0.00 0.08 -0.11 -0.10 -0.13 0.10 0.00 -0.01 -0.07 -0.01 -0.11 0.00 0.00 -0.05 0.03 0.14 0.11 -0.01 -0.01 0.16 -0.08 0.02 -0.13 0.14 -0.13 -0.17 -0.10 -0.09 -0.03 -0.06 0.08 -0.10 0.06 0.14 0.23 0.31 -0.02 0.18 0.17 0.00 0.08 0.01 0.19 0.14 0.02 -0.13 0.24 -0.09 -0.10 -0.05 -0.15 0.04 -0.31 -0.17 -0.31 -0.19 0.02 -0.02 -0.03 -0.02 -0.02 0.00 0.02 -0.01 -0.01 0.01 -0.03 -0.06 -0.04 0.02 0.05 0.01 -0.04 -0.10 -0.10 -0.01 0.04 0.07 0.07 0.14 0.05 0.03 -0.03 -0.06 -0.04 -0.01 0.04 0.01 0.00 0.01 -0.02 -0.03 -0.01 -0.01 -0.05 0.03 -0.05 -0.04 0.02 0.05 0.07 -0.08 0.05 0.10 -0.12 -0.18 -0.14 0.11 0.03 -0.27 -0.06 -0.03 -0.02 -0.18 -0.04 0.02 -0.11 0.03 0.10 0.20 0.33 0.22 -0.02 -0.06 0.40 0.10 0.13 0.20 0.16 0.19 -0.32 -0.12 -0.25 -0.11 0.02 0.08 -0.03 -0.02 0.01 0.06 -0.05 0.02 0.02 -0.01 0.07 -0.10 0.09 -0.04 0.14 -0.05 0.04 -0.09 0.13 -0.03 -0.13 0.00 -0.03 0.03 -0.10 -0.10 0.10 -0.08 0.01 0.03 -0.01 0.01 0.07 -0.14 0.00 -0.03 -0.05 0.04 -0.11 0.04 0.07 -0.13 0.28 -0.13 0.23 -0.04 -0.01 0.31 -0.14 0.01 -0.10 -0.04 0.07 -0.14 0.27 -0.07 -0.31 -0.08 0.07 -0.23 0.22 -0.08 -0.05 0.12 -0.01 0.04 0.00 -0.07 0.08 -0.05 -0.16 0.21 -0.10 -0.06 0.04 -0.23 -0.12 0.09 0.00 -0.06 -0.01 -0.07 0.07 -0.02 -0.02 0.02 0.14 -0.02 -0.05 -0.05 -0.03 0.01 -0.08 -0.03 -0.08 -0.17 0.12 0.09 0.09 -0.01 -0.03 -0.05 0.04 0.03 0.13 -0.12 0.16 -0.06 0.03 -0.03 0.21 -0.04 0.10 0.21 -0.06 0.04 -0.02 0.03 -0.11 0.01 -0.18 0.02 -0.13 0.06 -0.11 -0.19 -0.09 -0.21 -0.21 -0.01 -0.01 -0.30 0.02 0.23 0.21 0.30 0.08 0.15 0.16 0.03 0.03 0.09 -0.08 -0.06 -0.11 0.02 -0.04 0.06 0.06 0.21 0.14 -0.04 0.16 -0.04 0.11 0.16 0.00 0.05 0.07 0.11 -0.04 0.02 0.03 -0.02 -0.08 0.02 0.06 0.14 0.05 0.01 0.02 -0.06 -0.04 -0.16 -0.08 -0.06 0.01 -0.04 -0.01 -0.08 -0.01 0.04 0.06 0.20 -0.10 0.07 -0.05 0.00 -0.18 0.07 -0.05 -0.10 0.04 0.31 0.22 0.08 -0.10 0.34 0.07 0.03 0.02 0.04 0.08 0.02 -0.07 -0.30 -0.23 -0.11 0.13 -0.37 -0.07 -0.15 0.00 -0.12 -0.09 0.00 -0.16 0.01 0.01 0.02 -0.06 -0.09 -0.11 0.03 -0.09 -0.01 0.04 0.07 0.04 -0.03 0.14 -0.03 0.15 0.10 0.06 -0.03 0.01 0.05 -0.03 0.00 -0.02 -0.07 0.10 0.01 0.11 -0.06 0.00 -0.03 -0.08 0.07 0.16 -0.05 -0.12 -0.08 0.05 0.09 0.06 -0.03 -0.10 -0.08 0.05 0.03 0.05 -0.01 -0.02 -0.18 0.15 -0.09 0.01 0.16 -0.07 0.09 -0.07 -0.04 0.15 -0.09 -0.14 0.00 -0.13 0.08 0.01 -0.20 0.06 0.19 -0.04 0.06 0.14 -0.02 -0.28 -0.18 0.27 0.11 -0.08 0.13 -0.28 -0.03 -0.15 0.17 0.02 -0.04 0.18 0.02 -0.04 -0.03 -0.26 0.13 -0.19 -0.03 0.03 -0.24 -0.07 0.06 0.00 0.06 0.03 0.01 0.00 0.07 0.01 0.03 -0.03 0.00 -0.02 -0.04 0.00 -0.01 0.03 -0.02 -0.03 0.01 0.01 -0.01 -0.03 -0.03 -0.02 -0.01 0.02 0.02 -0.01 0.04 -0.04 0.08 0.02 0.08 -0.05 0.01 -0.03 -0.09 -0.04 -0.11 -0.07 0.05 0.01 -0.12 -0.04 -0.06 0.03 0.03 0.01 -0.01 -0.02 0.02 0.02 -0.03 -0.05 0.05 -0.27 -0.19 0.34 0.43 0.26 0.04 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                        id="a7"
                        x3="2.17564"
                        y3="-1.993419"
                        z3="0.292485"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.943078"
                        y3="-0.043289"
                        z3="-0.333994"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.759727"
                        y3="-1.316838"
                        z3="-0.025268"/>
                  <atom elementType="H"
                        id="a10"
                        x3="1.373142"
                        y3="0.081041"
                        z3="-1.503656"/>
                  <atom elementType="H"
                        id="a11"
                        x3="2.508033"
                        y3="2.308259"
                        z3="0.431777"/>
                  <atom elementType="H"
                        id="a12"
                        x3="1.439346"
                        y3="2.545221"
                        z3="-1.061355"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-0.674443"
                        y3="1.331695"
                        z3="-1.236007"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-1.137164"
                        y3="2.005686"
                        z3="0.361155"/>
                  <atom elementType="H"
                        id="a15"
                        x3="3.043485"
                        y3="-0.164627"
                        z3="1.106528"/>
                  <atom elementType="H"
                        id="a16"
                        x3="3.661391"
                        y3="-0.599224"
                        z3="-0.507385"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-1.472302"
                        y3="-0.313145"
                        z3="1.259222"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.986999"
                        y3="-1.012127"
                        z3="-0.300991"/>
                  <atom elementType="H"
                        id="a19"
                        x3="1.27708"
                        y3="-1.969191"
                        z3="0.934958"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.888511"
                        y3="-2.431052"
                        z3="-0.682734"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.915005"
                        y3="-2.668891"
                        z3="0.760242"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.949197"
                        y3="0.142975"
                        z3="-1.427922"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.434698"
                        y3="0.834144"
                        z3="0.133797"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-4.802902"
                        y3="-1.225901"
                        z3="-0.379865"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.312112"
                        y3="-2.202868"
                        z3="-0.513814"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.787684"
                        y3="-1.513764"
                        z3="1.062976"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">110.09230000000001</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C8H17N/c1-3-5-6-9-7-8(9)4-2/h8H,3-7H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,7,8,5,6,4,3,2,1/rA:26NCCCCCCCCHHHHHHHHHHHHHHHHH/rB:s1;s1s2;s1;s2;s4;s5;s6;s8;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
