<?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">000202391</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">7-Nov-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#popt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInputnosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="N"
                        id="a1"
                        x3="-3.13752"
                        y3="0.26111"
                        z3="-0.27213"/>
                  <atom elementType="C"
                        id="a2"
                        x3="-0.33614"
                        y3="-0.34036"
                        z3="0.38271"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-1.0195"
                        y3="-0.88712"
                        z3="-0.88649"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.01146"
                        y3="0.98259"
                        z3="0.79607"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-2.53041"
                        y3="-1.05536"
                        z3="-0.66197"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.52246"
                        y3="0.78418"
                        z3="0.99347"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.14853"
                        y3="-0.14718"
                        z3="0.16086"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-4.61516"
                        y3="0.11586"
                        z3="-0.10363"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.06642"
                        y3="-0.8598"
                        z3="0.94778"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.62695"
                        y3="0.73466"
                        z3="-0.82096"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.44068"
                        y3="-0.69203"
                        z3="0.75494"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.00087"
                        y3="0.9001"
                        z3="-1.01117"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.91163"
                        y3="0.18759"
                        z3="-0.22417"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-0.49012"
                        y3="-1.08191"
                        z3="1.20752"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-0.57079"
                        y3="-1.85352"
                        z3="-1.17839"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-0.84986"
                        y3="-0.19522"
                        z3="-1.73566"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.84144"
                        y3="1.75348"
                        z3="0.01796"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.55687"
                        y3="1.37218"
                        z3="1.7245"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-3.00987"
                        y3="-1.37826"
                        z3="-1.61181"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-2.71823"
                        y3="-1.85684"
                        z3="0.08406"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.70966"
                        y3="0.12737"
                        z3="1.86968"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.99632"
                        y3="1.76496"
                        z3="1.21684"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-5.05366"
                        y3="-0.21174"
                        z3="-1.05992"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-5.0480"
                        y3="1.10349"
                        z3="0.12298"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-4.92876"
                        y3="-0.58813"
                        z3="0.6806"/>
                  <atom elementType="H"
                        id="a26"
                        x3="1.71143"
                        y3="-1.54731"
                        z3="1.71277"/>
                  <atom elementType="H"
                        id="a27"
                        x3="0.92375"
                        y3="1.29276"
                        z3="-1.43768"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.1454"
                        y3="-1.24882"
                        z3="1.36988"/>
                  <atom elementType="H"
                        id="a29"
                        x3="3.36325"
                        y3="1.58615"
                        z3="-1.77477"/>
                  <atom elementType="H"
                        id="a30"
                        x3="4.98082"
                        y3="0.31755"
                        z3="-0.37356"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a29" order="S"/>
                  <bond atomRefs2="a13 a30" order="S"/>
               </bondArray>
               <formula concise="C 12 H 17 N 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">158.13509999999997</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/C12H17N/c1-13-9-7-12(8-10-13)11-5-3-2-4-6-11/h2-6,12H,7-10H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,13,11,12,9,10,3,4,5,6,7,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,11.3/rA:30NCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;s2;s1s3;s1s4;s2;s1;s7;s7;s9;s10;s11s12;s2;s3;s3;s4;s4;s5;s5;s6;s6;s8;s8;s8;s9;s10;s11;s12;s13;/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-25857.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=000202391.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">000202391</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="30">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="30">14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="30">14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="30">2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="30">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="31">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="31">1 1 1 2 2 2 2 3 3 3 4 4 4 5 5 6 6 7 7 8 8 8 9 9 10 10 11 11 12 12 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="31">5 6 8 3 4 7 14 5 15 16 6 17 18 19 20 21 22 9 10 23 24 25 11 26 12 27 13 28 13 29 30</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="31">1.5012 1.5012 1.4943 1.5417 1.5418 1.5135 1.1198 1.5367 1.1048 1.1084 1.5367 1.1084 1.1047 1.1119 1.111 1.1109 1.1119 1.4034 1.4037 1.1019 1.1019 1.0995 1.3978 1.0881 1.3969 1.0892 1.3979 1.0885 1.3988 1.0886 1.0874</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="31">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="57">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="57">5 5 6 3 3 3 4 4 7 2 2 2 5 5 15 2 2 2 6 6 17 1 1 1 3 3 19 1 1 1 4 4 21 2 2 9 1 1 1 23 23 24 7 7 11 7 7 12 9 9 13 10 10 13 11 11 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="57">1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="57">6 8 8 4 7 14 7 14 14 5 15 16 15 16 16 6 17 18 17 18 18 3 19 20 19 20 20 4 21 22 21 22 22 9 10 10 23 24 25 24 25 25 11 26 26 12 27 27 13 28 28 13 29 29 12 30 30</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="57">111.0255 110.1178 110.1175 109.3222 111.0633 108.0947 111.0654 108.0901 109.1096 110.7538 110.3481 109.9673 110.0098 109.3137 106.3473 110.7528 109.9604 110.346 109.3165 110.0102 106.3544 109.8499 107.5843 112.9482 109.3262 110.079 106.9316 109.8495 112.9474 107.5831 110.08 109.3271 106.9321 119.6412 121.1327 119.2261 108.9393 108.936 115.1318 106.7768 108.3698 108.3703 120.3123 120.1115 119.5762 120.3225 119.8605 119.817 120.2223 119.8135 119.9641 120.2307 119.8395 119.9298 119.6861 120.178 120.136</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="57">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="84">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="84">6 6 6 8 8 8 5 5 5 8 8 8 5 5 5 6 6 6 4 4 4 7 7 7 14 14 14 3 3 3 7 7 7 14 14 14 3 3 4 4 14 14 2 2 2 15 15 15 16 16 16 2 2 2 17 17 17 18 18 18 2 2 10 10 2 2 9 9 7 7 26 26 7 7 27 27 9 9 28 28 10 10 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="84">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="84">5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="84">3 19 20 3 19 20 4 21 22 4 21 22 23 24 25 23 24 25 5 15 16 5 15 16 5 15 16 6 17 18 6 17 18 6 17 18 9 10 9 10 9 10 1 19 20 1 19 20 1 19 20 1 21 22 1 21 22 1 21 22 11 26 11 26 12 27 12 27 13 28 13 28 13 29 13 29 12 30 12 30 11 30 11 30</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="84">-59.9514 -178.866 63.3625 177.8254 58.9108 -58.8608 59.9525 -63.3619 178.8673 -177.8241 58.8616 -58.9093 -60.5416 -176.6677 61.3963 176.7001 60.5739 -61.3621 -56.0253 -178.0859 64.9047 -178.927 59.0124 -57.997 61.4092 -60.6515 -177.6608 56.0261 -64.9022 178.0851 178.9265 57.9982 -59.0145 -61.4113 177.6604 60.6477 -119.0383 60.9585 119.0705 -60.9327 0.0183 -179.9849 58.0183 175.8567 -66.9633 -179.7233 -61.8849 55.2951 -63.298 54.5403 171.7204 -58.0181 66.9629 -175.8553 63.2908 -171.7281 -54.5464 179.7266 -55.2924 61.8893 -179.9923 0.0121 0.0108 -179.9848 179.9911 -0.0112 -0.012 179.9857 -0.0044 179.998 179.9912 -0.0064 0.0069 -179.9924 -179.9908 0.0099 -0.0009 179.999 179.9967 -0.0034 -0.0003 179.9998 179.9989 -0.001</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="84">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">180</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">180</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">30</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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= 6328 NPrTT= 31699 LenC2= 5935 LenP2D= 20293.</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= 164 RedAO= T EigKep= 9.00D-04 NBF= 164</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164</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 5 out of a maximum of 180</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="84">0.00444 0.00469 0.00485 0.00488 0.00755 0.01300 0.01458 0.02044 0.02077 0.02083 0.02085 0.02104 0.02110 0.02115 0.02117 0.02120 0.02925 0.03953 0.04232 0.04461 0.04886 0.04927 0.05202 0.05548 0.05806 0.06130 0.06839 0.07222 0.07273 0.07948 0.08018 0.08643 0.08897 0.09093 0.09328 0.12261 0.13488 0.15198 0.15890 0.15968 0.15994 0.16000 0.16000 0.16000 0.16001 0.16101 0.16136 0.18160 0.20410 0.21997 0.22015 0.23561 0.24815 0.25017 0.27479 0.27615 0.28059 0.29369 0.31368 0.31506 0.31674 0.32391 0.32398 0.32476 0.32500 0.32712 0.32769 0.33163 0.33218 0.33413 0.33476 0.33575 0.33835 0.34932 0.34982 0.35024 0.35087 0.35269 0.41603 0.41839 0.45213 0.45835 0.45991 0.49485</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.63473707D-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">0.00208135 0.00000225 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000198 0.00000141 0.00000141</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="172">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="172">2.80145 2.80071 2.78742 2.93690 2.93902 2.88389 2.10036 2.91185 2.09156 2.09099 2.91169 2.09124 2.09158 2.09088 2.12565 2.12566 2.09091 2.68041 2.68518 2.08797 2.08793 2.11821 2.67202 2.07410 2.66810 2.07304 2.67060 2.07150 2.67386 2.07159 2.07090 1.94228 1.95754 1.95808 1.89827 1.96816 1.87409 1.96126 1.87296 1.88466 1.93882 1.92024 1.91263 1.91507 1.89794 1.87799 1.93801 1.91171 1.92051 1.89969 1.91523 1.87756 1.93953 1.89219 1.93844 1.91829 1.90425 1.86983 1.93969 1.93869 1.89193 1.90397 1.91818 1.87007 2.10714 2.11464 2.06138 1.91543 1.91529 1.97758 1.88590 1.88359 1.88356 2.11487 2.07951 2.08881 2.11140 2.08976 2.08203 2.09594 2.09235 2.09489 2.09932 2.09129 2.09258 2.08346 2.10002 2.09971 -1.02845 -3.13842 1.09489 3.04505 0.93508 -1.11479 1.02921 -1.09405 3.13898 -3.04460 1.11533 -0.93482 -1.00918 -3.07906 1.09755 3.07289 1.00301 -1.10357 -0.94514 -3.06925 1.15243 -3.13285 1.02622 -1.03528 1.07639 -1.04771 -3.10922 0.94532 -1.15331 3.06928 3.13706 1.03842 -1.02217 -1.07694 3.10761 1.04702 -2.11223 1.03748 2.01783 -1.11565 -0.04446 3.10525 0.99630 3.09085 -1.14687 3.12343 -1.06521 0.98025 -1.10996 0.98458 3.03005 -0.99705 1.14635 -3.09130 1.10871 -3.03108 -0.98555 -3.12409 -0.98069 1.06484 -3.13444 0.00616 -0.00072 3.13988 3.13508 -0.00662 0.00140 -3.14031 -0.00023 -3.14150 -3.14081 0.00110 -0.00114 3.14087 3.14056 -0.00062 0.00051 -3.14099 -3.14141 0.00028 0.00017 -3.14152 3.14134 -0.00034</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="172">-0.00006 -0.00005 0.00002 -0.00005 0.00001 0.00009 -0.00002 0.00006 0.00003 -0.00001 0.00004 -0.00001 0.00003 0.00004 -0.00010 -0.00010 0.00004 0.00004 -0.00001 0.00004 0.00004 -0.00010 0.00005 -0.00002 0.00004 -0.00001 0.00002 0.00001 0.00001 0.00001 0.00000 0.00003 -0.00001 -0.00002 -0.00002 0.00006 -0.00001 -0.00004 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00003 0.00002 0.00002 -0.00001 -0.00001 -0.00002 -0.00003 0.00003 0.00003 0.00000 -0.00001 -0.00001 0.00002 -0.00002 0.00000 0.00002 -0.00001 -0.00005 0.00003 0.00002 0.00000 0.00000 0.00002 -0.00004 0.00000 0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00003 0.00001 -0.00003 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00003 0.00001 0.00004 0.00001 -0.00001 0.00001 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00003 -0.00002 0.00003 0.00000 0.00000 0.00000 -0.00003 -0.00002 0.00002 0.00003 0.00004 0.00000 0.00001 0.00002 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -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="172">-0.00015 -0.00013 -0.00025 -0.00004 0.00007 0.00029 0.00005 0.00018 -0.00002 -0.00003 0.00015 0.00000 -0.00002 0.00020 -0.00021 -0.00021 0.00020 0.00009 0.00001 0.00009 0.00009 -0.00025 0.00010 -0.00014 0.00006 -0.00010 -0.00006 -0.00003 0.00000 -0.00005 -0.00006 0.00074 0.00027 0.00021 -0.00007 0.00042 -0.00024 -0.00007 -0.00018 0.00010 0.00007 0.00004 0.00024 -0.00002 -0.00008 -0.00027 0.00014 0.00005 -0.00002 0.00012 -0.00004 -0.00026 0.00008 -0.00021 0.00064 -0.00012 -0.00002 -0.00040 0.00008 0.00058 -0.00017 -0.00005 -0.00011 -0.00037 -0.00013 0.00016 -0.00003 0.00007 0.00006 0.00040 -0.00032 -0.00011 -0.00014 0.00001 0.00007 -0.00008 -0.00003 -0.00002 0.00005 0.00002 0.00005 -0.00007 0.00008 0.00000 -0.00008 -0.00004 0.00002 0.00002 0.00100 0.00123 0.00147 -0.00010 0.00013 0.00038 -0.00110 -0.00150 -0.00129 0.00003 -0.00037 -0.00016 0.00064 0.00095 0.00082 -0.00076 -0.00046 -0.00059 -0.00028 -0.00033 -0.00017 -0.00043 -0.00049 -0.00033 -0.00065 -0.00071 -0.00055 0.00022 -0.00005 0.00025 0.00066 0.00039 0.00069 0.00063 0.00036 0.00066 -0.00143 -0.00109 -0.00160 -0.00127 -0.00141 -0.00107 -0.00044 -0.00072 -0.00129 -0.00035 -0.00063 -0.00119 -0.00073 -0.00102 -0.00158 0.00062 0.00138 0.00085 0.00085 0.00161 0.00108 0.00058 0.00134 0.00081 0.00031 0.00041 -0.00002 0.00008 -0.00030 -0.00037 0.00002 -0.00004 0.00001 0.00006 -0.00008 -0.00004 -0.00003 -0.00001 0.00003 0.00005 -0.00001 0.00001 -0.00006 -0.00004 0.00002 0.00000 0.00000 -0.00002</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="172">-0.00031 -0.00023 0.00008 -0.00024 -0.00001 -0.00005 -0.00008 0.00005 0.00012 0.00002 -0.00001 0.00000 0.00012 -0.00002 -0.00012 -0.00014 -0.00003 -0.00001 -0.00007 0.00006 0.00007 -0.00010 0.00000 0.00006 0.00002 0.00004 0.00008 0.00005 0.00000 0.00006 0.00005 0.00003 -0.00003 -0.00006 0.00018 0.00020 0.00007 -0.00036 0.00007 -0.00015 -0.00003 0.00022 -0.00002 -0.00001 -0.00009 -0.00008 0.00002 -0.00029 0.00015 0.00011 0.00008 -0.00007 -0.00013 -0.00033 0.00004 0.00013 0.00014 0.00016 -0.00008 0.00001 -0.00033 0.00006 0.00014 0.00020 -0.00015 -0.00003 0.00018 -0.00003 -0.00004 -0.00001 -0.00025 0.00015 0.00017 -0.00012 0.00010 0.00002 -0.00007 -0.00001 0.00008 0.00000 -0.00002 0.00002 -0.00003 0.00001 0.00002 0.00005 0.00002 -0.00007 -0.00044 -0.00030 -0.00032 -0.00036 -0.00022 -0.00024 0.00031 0.00028 0.00023 0.00025 0.00022 0.00016 -0.00008 0.00027 0.00008 -0.00005 0.00030 0.00011 0.00026 0.00014 0.00011 0.00045 0.00033 0.00031 0.00047 0.00035 0.00032 -0.00037 -0.00033 -0.00016 -0.00024 -0.00020 -0.00003 -0.00058 -0.00054 -0.00037 -0.00215 -0.00193 -0.00227 -0.00205 -0.00205 -0.00183 0.00008 -0.00034 0.00001 0.00033 -0.00009 0.00027 0.00018 -0.00023 0.00012 0.00022 0.00023 0.00059 -0.00005 -0.00005 0.00032 -0.00003 -0.00002 0.00034 0.00031 0.00037 0.00010 0.00016 -0.00032 -0.00028 -0.00010 -0.00007 -0.00003 0.00000 -0.00010 -0.00007 0.00005 0.00000 0.00001 -0.00004 -0.00003 0.00003 -0.00006 0.00000 0.00002 -0.00004 0.00007 0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="172">-0.00046 -0.00036 -0.00017 -0.00028 0.00007 0.00025 -0.00003 0.00023 0.00010 0.00000 0.00014 0.00000 0.00010 0.00018 -0.00033 -0.00035 0.00017 0.00007 -0.00006 0.00015 0.00016 -0.00035 0.00010 -0.00008 0.00008 -0.00006 0.00002 0.00001 0.00000 0.00001 -0.00001 0.00077 0.00025 0.00016 0.00011 0.00062 -0.00017 -0.00043 -0.00011 -0.00004 0.00004 0.00027 0.00022 -0.00003 -0.00016 -0.00035 0.00016 -0.00023 0.00013 0.00023 0.00004 -0.00033 -0.00005 -0.00054 0.00068 0.00001 0.00012 -0.00024 0.00000 0.00059 -0.00050 0.00002 0.00004 -0.00016 -0.00028 0.00013 0.00015 0.00004 0.00002 0.00039 -0.00056 0.00004 0.00003 -0.00012 0.00017 -0.00005 -0.00010 -0.00003 0.00013 0.00001 0.00003 -0.00004 0.00004 0.00001 -0.00005 0.00001 0.00003 -0.00005 0.00056 0.00093 0.00115 -0.00046 -0.00009 0.00013 -0.00079 -0.00122 -0.00106 0.00028 -0.00015 0.00001 0.00055 0.00121 0.00089 -0.00081 -0.00016 -0.00047 -0.00002 -0.00020 -0.00006 0.00002 -0.00016 -0.00002 -0.00018 -0.00036 -0.00022 -0.00015 -0.00039 0.00009 0.00042 0.00019 0.00067 0.00005 -0.00018 0.00029 -0.00358 -0.00303 -0.00387 -0.00331 -0.00345 -0.00289 -0.00036 -0.00106 -0.00127 -0.00002 -0.00072 -0.00093 -0.00055 -0.00125 -0.00146 0.00085 0.00161 0.00144 0.00080 0.00156 0.00140 0.00055 0.00132 0.00115 0.00062 0.00078 0.00008 0.00024 -0.00062 -0.00065 -0.00008 -0.00010 -0.00002 0.00005 -0.00018 -0.00010 0.00002 -0.00001 0.00004 0.00001 -0.00004 0.00004 -0.00012 -0.00004 0.00004 -0.00004 0.00007 -0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="172">2.80099 2.80035 2.78725 2.93662 2.93909 2.88414 2.10033 2.91208 2.09166 2.09098 2.91183 2.09124 2.09168 2.09106 2.12532 2.12530 2.09109 2.68048 2.68512 2.08812 2.08810 2.11786 2.67212 2.07402 2.66817 2.07298 2.67063 2.07151 2.67386 2.07160 2.07089 1.94305 1.95779 1.95824 1.89838 1.96878 1.87391 1.96083 1.87285 1.88462 1.93886 1.92051 1.91285 1.91504 1.89778 1.87764 1.93817 1.91147 1.92064 1.89992 1.91527 1.87723 1.93948 1.89165 1.93912 1.91830 1.90438 1.86959 1.93969 1.93929 1.89144 1.90399 1.91822 1.86990 2.10685 2.11477 2.06153 1.91547 1.91531 1.97797 1.88533 1.88363 1.88359 2.11475 2.07968 2.08875 2.11130 2.08972 2.08216 2.09595 2.09238 2.09485 2.09936 2.09130 2.09252 2.08347 2.10005 2.09966 -1.02789 -3.13749 1.09605 3.04459 0.93499 -1.11466 1.02842 -1.09527 3.13792 -3.04431 1.11518 -0.93481 -1.00863 -3.07785 1.09844 3.07207 1.00285 -1.10404 -0.94516 -3.06944 1.15237 -3.13284 1.02607 -1.03530 1.07621 -1.04807 -3.10944 0.94517 -1.15370 3.06937 3.13748 1.03861 -1.02150 -1.07689 3.10743 1.04731 -2.11581 1.03445 2.01396 -1.11896 -0.04791 3.10235 0.99594 3.08978 -1.14814 3.12341 -1.06593 0.97933 -1.11051 0.98333 3.02859 -0.99620 1.14796 -3.08986 1.10951 -3.02952 -0.98416 -3.12353 -0.97937 1.06599 -3.13382 0.00693 -0.00064 3.14011 3.13446 -0.00727 0.00132 -3.14041 -0.00025 -3.14144 -3.14099 0.00100 -0.00112 3.14085 3.14060 -0.00061 0.00047 -3.14095 -3.14152 0.00024 0.00021 -3.14156 3.14142 -0.00035</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">0.000102 0.000025 0.007969 0.002081</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">-5.348420e-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="31">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="31">1 1 1 2 2 2 2 3 3 3 4 4 4 5 5 6 6 7 7 8 8 8 9 9 10 10 11 11 12 12 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="31">5 6 8 3 4 7 14 5 15 16 6 17 18 19 20 21 22 9 10 23 24 25 11 26 12 27 13 28 13 29 30</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="31">1.4825 1.4821 1.475 1.5541 1.5553 1.5261 1.1115 1.5409 1.1068 1.1065 1.5408 1.1066 1.1068 1.1064 1.1248 1.1248 1.1065 1.4184 1.4209 1.1049 1.1049 1.1209 1.414 1.0976 1.4119 1.097 1.4132 1.0962 1.4149 1.0962 1.0959</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="31">-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-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 =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-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 =   -0.0001|-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</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="57">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="57">5 5 6 3 3 3 4 4 7 2 2 2 5 5 15 2 2 2 6 6 17 1 1 1 3 3 19 1 1 1 4 4 21 2 2 9 1 1 1 23 23 24 7 7 11 7 7 12 9 9 13 10 10 13 11 11 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="57">1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="57">6 8 8 4 7 14 7 14 14 5 15 16 15 16 16 6 17 18 17 18 18 3 19 20 19 20 20 4 21 22 21 22 22 9 10 10 23 24 25 24 25 25 11 26 26 12 27 27 13 28 28 13 29 29 12 30 30</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="57">111.2842 112.1588 112.1899 108.7629 112.7673 107.3772 112.3722 107.3128 107.9833 111.0862 110.0217 109.5858 109.7252 108.7441 107.6007 111.04 109.5328 110.0371 108.8443 109.7346 107.5764 111.127 108.4143 111.0646 109.9097 109.1057 107.1332 111.1361 111.0789 108.3997 109.0893 109.9038 107.1469 120.7299 121.1599 118.1086 109.7463 109.7379 113.3071 108.0539 107.9218 107.9199 121.1729 119.1471 119.6799 120.9745 119.7342 119.2913 120.0885 119.8828 120.0286 120.2821 119.8221 119.8958 119.3733 120.3221 120.3046</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="57">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="83">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="83">6 6 6 8 8 8 5 5 5 8 8 8 5 5 5 6 6 6 4 4 4 7 7 7 14 14 14 3 3 3 7 7 7 14 14 14 3 3 4 4 14 14 2 2 2 15 15 15 16 16 16 2 2 2 17 17 17 18 18 18 2 2 10 10 2 2 9 9 7 7 26 26 7 7 27 27 9 9 28 28 10 10 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="83">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="83">5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="83">3 19 20 3 19 20 4 21 22 4 21 22 23 24 25 23 24 25 5 15 16 5 15 16 5 15 16 6 17 18 6 17 18 6 17 18 9 10 9 10 9 10 1 19 20 1 19 20 1 19 20 1 21 22 1 21 22 1 21 22 11 26 11 26 12 27 12 27 13 28 13 28 13 29 13 29 12 30 12 30 11 30 11</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="83">-58.9258 -179.8183 62.7327 174.4687 53.5763 -63.8728 58.9691 -62.6846 179.8505 -174.4425 63.9038 -53.5612 -57.8216 -176.417 62.8849 176.0635 57.4681 -63.23 -54.1525 -175.855 66.0295 -179.4992 58.7984 -59.3172 61.6729 -60.0296 -178.1451 54.1629 -66.0801 175.8568 179.7402 59.4972 -58.5659 -61.704 178.0531 59.9899 -121.0217 59.4433 115.6132 -63.9218 -2.5474 177.9176 57.0839 177.0924 -65.7109 178.9592 -61.0323 56.1644 -63.5962 56.4123 173.609 -57.1265 65.6811 -177.1187 63.5241 -173.6683 -56.4681 -178.997 -56.1894 61.0108 -179.5899 0.3528 -0.041 179.9017 179.6269 -0.3794 0.08 -179.9262 -0.013 -179.9946 -179.9554 0.063 -0.0653 179.9584 179.9409 -0.0354 0.0291 -179.9657 -179.9893 0.0159 0.0095 -179.9957 179.9858</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="83">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="N"
                                 id="a1"
                                 x3="-3.137522"
                                 y3="0.261107"
                                 z3="-0.272132">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-0.33614"
                                 y3="-0.340363"
                                 z3="0.382708">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-1.019502"
                                 y3="-0.887123"
                                 z3="-0.88649">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.011457"
                                 y3="0.982585"
                                 z3="0.79607">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.530408"
                                 y3="-1.055356"
                                 z3="-0.661971">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.522458"
                                 y3="0.784179"
                                 z3="0.993468">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.148531"
                                 y3="-0.14718"
                                 z3="0.160858">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-4.615155"
                                 y3="0.115859"
                                 z3="-0.103629">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.06642"
                                 y3="-0.859799"
                                 z3="0.947775">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.626951"
                                 y3="0.734657"
                                 z3="-0.820958">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.440683"
                                 y3="-0.69203"
                                 z3="0.754935">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.00087"
                                 y3="0.900095"
                                 z3="-1.011169">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.911626"
                                 y3="0.187585"
                                 z3="-0.224172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-0.49012"
                                 y3="-1.081907"
                                 z3="1.207525">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-0.570787"
                                 y3="-1.853521"
                                 z3="-1.178392">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.849863"
                                 y3="-0.195224"
                                 z3="-1.735662">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.841441"
                                 y3="1.753477"
                                 z3="0.017961">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.556872"
                                 y3="1.372179"
                                 z3="1.724499">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-3.009873"
                                 y3="-1.378258"
                                 z3="-1.611814">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.718234"
                                 y3="-1.856842"
                                 z3="0.084058">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.709655"
                                 y3="0.12737"
                                 z3="1.869681">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.996324"
                                 y3="1.76496"
                                 z3="1.216837">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-5.053663"
                                 y3="-0.211737"
                                 z3="-1.059924">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-5.047997"
                                 y3="1.103493"
                                 z3="0.122982">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.92876"
                                 y3="-0.588131"
                                 z3="0.680604">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.711433"
                                 y3="-1.547314"
                                 z3="1.712774">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.92375"
                                 y3="1.29276"
                                 z3="-1.43768">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.1454"
                                 y3="-1.248819"
                                 z3="1.369884">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.363249"
                                 y3="1.586147"
                                 z3="-1.774769">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.980816"
                                 y3="0.31755"
                                 z3="-0.373556">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                        </bondArray>
                        <formula concise="C 12 H 17 N 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">158.13509999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H17N/c1-13-9-7-12(8-10-13)11-5-3-2-4-6-11/h2-6,12H,7-10H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,13,11,12,9,10,3,4,5,6,7,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,11.3/rA:30NCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;s2;s1s3;s1s4;s2;s1;s7;s7;s9;s10;s11s12;s2;s3;s3;s4;s4;s5;s5;s6;s6;s8;s8;s8;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">2.4266581 0.3679558 0.3667319</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="43">-9.89899 -9.89665 -9.89628 -9.89497 -9.89341 -9.89309 -9.88540 -9.88539 -0.82913 -0.78013 -0.72915 -0.67506 -0.67233 -0.66793 -0.61361 -0.55808 -0.55631 -0.54316 -0.51857 -0.48649 -0.46059 -0.42563 -0.40799 -0.40580 -0.39753 -0.38917 -0.37714 -0.37670 -0.36849 -0.34827 -0.33821 -0.33789 -0.32896 -0.30724 -0.30626 -0.30051 -0.29941 -0.27704 -0.27070 -0.25943 -0.22184 -0.21098 -0.16220</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="116">-0.02946 -0.02560 0.07594 0.09126 0.09989 0.10599 0.10789 0.11117 0.11312 0.13007 0.13773 0.13839 0.14158 0.14796 0.16183 0.16329 0.17104 0.18081 0.18085 0.19099 0.19820 0.20567 0.21220 0.22007 0.22584 0.22585 0.23292 0.24007 0.24860 0.25593 0.26328 0.27992 0.28544 0.29352 0.30647 0.30902 0.31248 0.33744 0.34066 0.34550 0.35227 0.35472 0.35595 0.37068 0.37810 0.39058 0.39388 0.40873 0.41384 0.41741 0.43517 0.44238 0.44332 0.45867 0.48234 0.48839 0.49833 0.49891 0.52376 0.53395 0.54128 0.59627 0.60518 0.61826 0.62108 0.63420 0.66008 0.66835 0.70755 0.74269 0.79636 0.80942 0.84277 0.84918 0.88068 0.91478 0.92159 0.93586 0.95082 0.96930 0.97298 1.01371 1.02092 1.04199 1.05769 1.06427 1.07690 1.10567 1.12875 1.14761 1.16279 1.17989 1.18481 1.21927 1.22336 1.24353 1.26342 1.31122 1.34008 1.47264 1.48148 1.51892 1.56201 22.34425 22.50961 22.56114 22.56927 22.59189 22.60382 22.64671 22.67432 22.69253 22.70119 22.72254 22.80559 31.54201</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="164">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="164">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
                     <array dataType="xsd:double" dictRef="cc:eigenvalues" size="164">-13.98495 -9.91091 -9.91090 -9.90236 -9.90178 -9.89899 -9.89665 -9.89628 -9.89497 -9.89341 -9.89309 -9.88540 -9.88539 -0.82913 -0.78013 -0.72915 -0.67506 -0.67233 -0.66793 -0.61361 -0.55808 -0.55631 -0.54316 -0.51857 -0.48649 -0.46059 -0.42563 -0.40799 -0.40580 -0.39753 -0.38917 -0.37714 -0.37670 -0.36849 -0.34827 -0.33821 -0.33789 -0.32896 -0.30724 -0.30626 -0.30051 -0.29941 -0.27704 -0.27070 -0.25943 -0.22184 -0.21098 -0.16220 -0.02946 -0.02560 0.07594 0.09126 0.09989 0.10599 0.10789 0.11117 0.11312 0.13007 0.13773 0.13839 0.14158 0.14796 0.16183 0.16329 0.17104 0.18081 0.18085 0.19099 0.19820 0.20567 0.21220 0.22007 0.22584 0.22585 0.23292 0.24007 0.24860 0.25593 0.26328 0.27992 0.28544 0.29352 0.30647 0.30902 0.31248 0.33744 0.34066 0.34550 0.35227 0.35472 0.35595 0.37068 0.37810 0.39058 0.39388 0.40873 0.41384 0.41741 0.43517 0.44238 0.44332 0.45867 0.48234 0.48839 0.49833 0.49891 0.52376 0.53395 0.54128 0.59627 0.60518 0.61826 0.62108 0.63420 0.66008 0.66835 0.70755 0.74269 0.79636 0.80942 0.84277 0.84918 0.88068 0.91478 0.92159 0.93586 0.95082 0.96930 0.97298 1.01371 1.02092 1.04199 1.05769 1.06427 1.07690 1.10567 1.12875 1.14761 1.16279 1.17989 1.18481 1.21927 1.22336 1.24353 1.26342 1.31122 1.34008 1.47264 1.48148 1.51892 1.56201 22.34425 22.50961 22.56114 22.56927 22.59189 22.60382 22.64671 22.67432 22.69253 22.70119 22.72254 22.80559 31.54201</array>
                     <matrix cols="164"
                             dataType="xsd:double"
                             dictRef="g:orbitalcoeff"
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                        <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </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="164">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="164">1   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  H  1S|2S|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="164">1.15955 0.83073 0.84277 0.77025 0.89398 1.02049 1.05210 0.06363 0.19705 0.23257 1.17428 0.81403 0.72075 0.62082 0.86966 0.88184 0.88573 0.04278 0.09652 0.11270 1.17428 0.81415 0.72393 0.63541 0.86404 0.92066 0.88111 0.06311 0.22315 0.14078 1.17428 0.81415 0.72388 0.63552 0.86427 0.87802 0.92350 0.06367 0.13807 0.22552 1.17436 0.81418 0.73059 0.63448 0.88107 0.81709 0.92421 0.08521 0.11091 0.22595 1.17436 0.81418 0.73063 0.63437 0.88045 0.91685 0.82508 0.08446 0.21572 0.12162 1.17439 0.81387 0.75811 0.38359 0.91579 0.82984 0.84747 -0.16542 -0.03189 -0.08583 1.17429 0.81429 0.73639 0.67754 0.79516 0.94334 0.94202 0.09242 0.22670 0.22542 1.17436 0.81400 0.75223 0.54302 0.92702 0.84307 0.86052 0.09684 0.23948 0.23600 1.17433 0.81400 0.75112 0.52649 0.93444 0.84319 0.86016 0.10844 0.20204 0.19088 1.17439 0.81410 0.75546 0.50921 0.93236 0.83515 0.85372 0.05639 0.15834 0.13737 1.17438 0.81408 0.75423 0.52297 0.92639 0.83837 0.85783 -0.00371 0.19449 0.18299 1.17438 0.81414 0.75441 0.52103 0.94138 0.83316 0.84923 0.13999 0.12625 0.09827 0.51369 0.28225 0.51435 0.27462 0.51277 0.27169 0.51275 0.27167 0.51436 0.27455 0.51463 0.27054 0.51469 0.30259 0.51470 0.30259 0.51463 0.27061 0.51463 0.25994 0.51463 0.25992 0.51597 0.28853 0.52100 0.24019 0.52028 0.24109 0.52031 0.25334 0.52017 0.25355 0.52008 0.24925</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.6347 -0.6297 0.7023</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.1369</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-73.4072 -78.8008 -78.2781</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">1.7352 -1.9660 -2.3958</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">3.4215 -1.9721 -1.4494 1.7352 -1.9660 -2.3958</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">39.6173 2.3590 -3.0008 7.6293 -2.7791 2.6163 10.9809 -0.6771 0.1795 -16.1615</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3315.7107 -400.8928 -399.0296 1.6989 4.3296 -5.8441 -2.4743 11.0999 -6.6666 -666.8677 -662.5255 -120.6081 -20.0070 -4.0340 8.8924</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="N"
                                 id="a1"
                                 x3="-3.176301"
                                 y3="0.242375"
                                 z3="-0.238296">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-0.333123"
                                 y3="-0.338432"
                                 z3="0.357062">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-1.053094"
                                 y3="-0.880438"
                                 z3="-0.909123">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.034592"
                                 y3="0.974371"
                                 z3="0.80799">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.565439"
                                 y3="-1.040508"
                                 z3="-0.661103">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.547279"
                                 y3="0.754809"
                                 z3="1.00198">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.167438"
                                 y3="-0.153502"
                                 z3="0.14955">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-4.643612"
                                 y3="0.147867"
                                 z3="-0.12078">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.102105"
                                 y3="-0.839108"
                                 z3="0.967004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.66894"
                                 y3="0.714436"
                                 z3="-0.857543">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.49431"
                                 y3="-0.668106"
                                 z3="0.788563">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.057995"
                                 y3="0.888585"
                                 z3="-1.040987">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.978536"
                                 y3="0.197629"
                                 z3="-0.218029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-0.478019"
                                 y3="-1.085844"
                                 z3="1.166832">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-0.617925"
                                 y3="-1.854184"
                                 z3="-1.204864">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.90319"
                                 y3="-0.177604"
                                 z3="-1.750491">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.882533"
                                 y3="1.757424"
                                 z3="0.040949">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.58586"
                                 y3="1.339267"
                                 z3="1.751668">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-3.065868"
                                 y3="-1.376935"
                                 z3="-1.588794">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.729017"
                                 y3="-1.840547"
                                 z3="0.112497">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.709035"
                                 y3="0.045997"
                                 z3="1.860295">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.035087"
                                 y3="1.710573"
                                 z3="1.271828">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-5.075804"
                                 y3="-0.169552"
                                 z3="-1.086841">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-5.062225"
                                 y3="1.13848"
                                 z3="0.132641">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.979823"
                                 y3="-0.579418"
                                 z3="0.663095">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.73339"
                                 y3="-1.512573"
                                 z3="1.751314">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.96975"
                                 y3="1.25892"
                                 z3="-1.504139">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.197904"
                                 y3="-1.208601"
                                 z3="1.432343">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.4242"
                                 y3="1.562441"
                                 z3="-1.824279">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="5.056757"
                                 y3="0.332579"
                                 z3="-0.360044">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                        </bondArray>
                        <formula concise="C 12 H 17 N 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">158.13509999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H17N/c1-13-9-7-12(8-10-13)11-5-3-2-4-6-11/h2-6,12H,7-10H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,13,11,12,9,10,3,4,5,6,7,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,11.3/rA:30NCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;s2;s1s3;s1s4;s2;s1;s7;s7;s9;s10;s11s12;s2;s3;s3;s4;s4;s5;s5;s6;s6;s8;s8;s8;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="465">0.000000 2.962339 0.000000 2.493738 1.554140 0.000000 2.493482 1.555265 2.527674 0.000000 1.482466 2.552020 1.540885 2.925998 0.000000 1.482074 2.552173 2.925566 1.540799 2.447312 0.000000 4.378951 1.526088 2.565148 2.560191 3.921519 3.918009 0.000000 1.475039 4.364073 3.817160 3.817165 2.454177 2.454298 5.825135 0.000000 5.521225 2.559891 3.671082 3.626687 4.947450 4.915137 1.418411 6.903773 0.000000 4.907410 2.567499 3.155274 3.186009 4.587852 4.608250 1.420935 6.380606 2.435180 0.000000 6.810321 3.865762 4.858611 4.817578 6.241856 6.210558 2.467283 8.229124 1.413972 2.820117 0.000000 6.318889 3.867789 4.477486 4.491697 5.957242 5.967471 2.465265 7.791675 2.816146 1.411897 2.441497 0.000000 7.155006 4.382749 5.192026 5.175663 6.674796 6.662217 2.856690 8.622840 2.449514 2.451591 1.413223 1.414947 0.000000 3.319530 1.111461 2.163906 2.164030 2.775018 2.774350 2.147476 4.531242 2.599586 3.456665 4.012105 4.612616 4.840043 0.000000 3.446028 2.195047 1.106805 3.496558 2.179578 3.924209 2.813233 4.624889 3.625735 3.456616 4.721335 4.589338 5.129448 2.496971 0.000000 2.762273 2.189206 1.106502 2.808939 2.166666 3.338940 2.810380 4.092999 4.105383 2.865126 5.101509 4.163069 5.130349 3.084873 1.786059 0.000000 2.763100 2.189610 2.808922 1.106637 3.339681 2.167994 2.804606 4.094209 4.062957 2.899160 5.059533 4.177706 5.111753 3.084707 3.829593 2.637047 0.000000 3.445797 2.196242 3.496456 1.106814 3.924732 2.179631 2.805209 4.625024 3.547699 3.504643 4.648107 4.612994 5.100662 2.496963 4.352039 3.829715 1.785898 0.000000 2.111446 3.511800 2.181679 3.924194 1.106446 3.394904 4.737036 2.639954 5.790450 5.227521 7.013572 6.552433 7.347236 3.791460 2.523409 2.478249 4.152977 4.968589 0.000000 2.159093 2.838392 2.185003 3.358356 1.124846 2.749561 4.246158 2.770177 5.007275 5.177929 6.368790 6.501400 7.018168 2.597728 2.488441 3.093502 4.044752 4.170279 1.795215 0.000000 2.158932 2.837685 3.357097 2.184716 2.749283 1.124849 4.241874 2.770853 4.972770 5.196164 6.335616 6.510456 7.004715 2.596033 4.168769 4.043371 3.094368 2.488417 3.748103 2.571817 0.000000 2.110929 3.512240 3.924052 2.181541 3.394884 1.106462 4.732389 2.639841 5.743216 5.258744 6.965966 6.568899 7.328000 3.790722 4.968317 4.152663 2.480070 2.523257 4.209134 3.748090 1.795388 0.000000 2.120807 4.960483 4.088904 4.607639 2.691049 3.407499 6.364510 1.104906 7.495929 6.806290 8.787067 8.202466 9.103335 5.201755 4.767033 4.225068 4.750649 5.522071 2.397826 3.120584 3.785983 3.641801 0.000000 2.120686 4.959440 4.608084 4.087158 3.407632 2.688477 6.362249 1.104887 7.478947 6.816808 8.769736 8.208400 9.096347 5.199242 5.522388 4.751404 4.226266 4.764390 3.643638 3.784028 3.117020 2.394645 1.788371 0.000000 2.177278 4.662998 4.240482 4.242653 2.792016 2.795045 6.183361 1.120911 7.093202 6.942079 8.475526 8.346584 9.035064 4.558121 4.913294 4.754555 4.757697 4.916631 3.061088 2.638131 2.642141 3.065390 1.799855 1.799818 0.000000 5.580633 2.755544 3.904102 3.838812 4.952023 4.901699 2.175552 6.850398 1.097564 3.430722 2.177349 3.913704 3.441479 2.326811 3.792673 4.582176 4.523415 3.675855 5.848726 4.765120 4.709157 5.775548 7.498263 7.471852 6.864564 0.000000 4.452579 2.777243 3.003796 3.073157 4.300656 4.347902 2.183736 5.887100 3.433729 1.097004 3.917054 2.170813 3.439943 3.837712 3.507377 2.373224 2.463078 3.609246 4.820903 5.089311 5.130698 4.893741 6.226025 6.251262 6.593467 4.343074 0.000000 7.699043 4.737471 5.758744 5.703875 7.081919 7.038301 3.455794 9.078799 2.178403 3.916287 1.096190 3.437287 2.179296 4.685063 5.528458 6.100372 6.045173 5.429364 7.868798 7.079801 7.032991 7.801506 9.665793 9.640955 9.231375 2.503591 5.013239 0.000000 6.915529 4.742262 5.181827 5.211093 6.633559 6.655718 3.454481 8.366153 3.912370 2.175920 3.436161 1.096237 2.179459 5.584574 5.328769 4.664709 4.697344 5.377526 7.128561 7.293389 7.313841 7.164511 8.705957 8.719444 9.022317 5.009932 2.493781 4.345444 0.000000 8.234452 5.478622 6.253253 6.235441 7.750734 7.736585 3.952564 9.705077 3.444398 3.445377 2.182180 2.183546 1.095874 5.914137 6.139843 6.141221 6.120959 6.108344 8.391025 8.097163 8.082052 8.368979 10.170995 10.162973 10.129733 4.348239 4.344040 2.515058 2.514316 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">2.4204819 0.3595273 0.3571560</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= 162 162 162 162 162 MxSgAt= 30 MxSgA2= 30.</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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= 6328 NPrTT= 31699 LenC2= 5919 LenP2D= 20230.</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= 164 RedAO= T EigKep= 9.71D-04 NBF= 164</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164</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= 162 162 162 162 162 MxSgAt= 30 MxSgA2= 30.</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">-521.247446643201</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-521.330902210210</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.083455567009</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-521.481948608950</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.151046398739</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-521.482461515216</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000512906267</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-521.486739163747</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004277648531</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-521.486942460851</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000203297103</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-521.486960806689</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000018345838</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-521.486963036443</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002229755</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-521.486977262636</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000014226193</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-521.486977524203</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000261567</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-521.486977470879</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000053325</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-521.486977578591</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000107712</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-521.486977582240</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003649</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-521.486977582320</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000080</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-521.486977582332</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000012</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-521.486977582332</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000000</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-521.486977582</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">5.189766646666e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.763188520283e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">9.463822367239e+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=93884461.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      101266 IEndB=      101266 NGot=   402653184 MDV=   311014704</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   311014704 LenY=   310987367</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=  13530 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">-2.49700955e-01 -2.47723434e-01 2.76301600e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="30">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="30">7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007449956 -0.011005979 0.012765699</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001509705 -0.001560846 0.001229253</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003274697 -0.003060065 -0.003535290</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003176402 0.004010927 0.002845398</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001259148 0.010156024 -0.011537622</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001279423 0.010256003 -0.011475591</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010096872 -0.006185850 0.006906282</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006760484 0.011360413 -0.012656919</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000779087 -0.002198344 0.002427199</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003416779 0.003269668 -0.003665810</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007250352 -0.005362536 0.005935252</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002257249 0.006512891 -0.007276353</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009975858 0.001054853 -0.001189723</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001141592 0.003588289 -0.004063109</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000500728 -0.002038048 0.000770622</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001456060 0.000384068 0.001859847</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001563033 -0.001794164 -0.000057674</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000495821 -0.000475543 0.002137371</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000262436 0.000852309 0.002807046</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001121002 -0.002150991 0.006090108</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001073887 -0.005932972 0.002716383</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000235467 -0.002885521 -0.000590580</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000720188 -0.001948840 -0.001770153</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000675824 0.001975056 0.001795825</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000135485 -0.007450484 0.008251384</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003138605 -0.003362335 0.003831023</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002769132 0.002686690 -0.003026761</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003769168 -0.002608832 0.002875918</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001900530 0.003239812 -0.003621252</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005768017 0.000674350 -0.000777774</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.012765699</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.004970681</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">-521.490977739719</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-521.491022178251</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000044438532</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-521.491020837347</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001340904</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-521.491022988437</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002151090</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-521.491023002957</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000014520</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-521.491023010290</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000007333</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-521.491023010891</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000601</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-521.491023010929</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000038</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-521.491023010919</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000010</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">-521.491023011</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">5.186520082155e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.751648570449e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">9.407781444389e+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=93884461.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      101266 IEndB=      101266 NGot=   402653184 MDV=   311014704</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   311014704 LenY=   310987367</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=  13530 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="164">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164</array>
                     <array dataType="xsd:string" dictRef="x:label" size="164">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="164">-13.982502 -9.912605 -9.912532 -9.907021 -9.906006 -9.901845 -9.901199 -9.901017 -9.900019 -9.898405 -9.897488 -9.887330 -9.887318 -0.835867 -0.773013 -0.726018 -0.674990 -0.668354 -0.666409 -0.614869 -0.557781 -0.557249 -0.540242 -0.516880 -0.485604 -0.456955 -0.427550 -0.406914 -0.406733 -0.398338 -0.389844 -0.376238 -0.374937 -0.366085 -0.350873 -0.338484 -0.337376 -0.327295 -0.310157 -0.306719 -0.298855 -0.298296 -0.276662 -0.271841 -0.264517 -0.220091 -0.210735 -0.158040 -0.032783 -0.029867 0.074921 0.090603 0.100010 0.101412 0.109287 0.111069 0.113614 0.128303 0.135897 0.136835 0.140598 0.147504 0.160856 0.163579 0.167697 0.175424 0.182142 0.182987 0.198432 0.203069 0.211648 0.215587 0.217957 0.221890 0.229925 0.236643 0.246141 0.251698 0.259695 0.279866 0.281621 0.293120 0.306001 0.307350 0.310176 0.337136 0.341018 0.343954 0.350760 0.353624 0.355674 0.368768 0.376124 0.388337 0.390282 0.407682 0.411439 0.415010 0.430719 0.435673 0.439142 0.450794 0.478338 0.484445 0.487521 0.497603 0.514145 0.529234 0.535070 0.591266 0.597382 0.616067 0.620814 0.625296 0.642347 0.661490 0.699250 0.732909 0.785431 0.807731 0.847518 0.851022 0.877868 0.912263 0.918382 0.930654 0.941771 0.962563 0.972124 1.010818 1.012283 1.033062 1.050015 1.065586 1.071655 1.102229 1.123757 1.145214 1.155955 1.176503 1.181454 1.211926 1.227698 1.237810 1.257183 1.302939 1.331508 1.466612 1.485831 1.510065 1.552235 22.341371 22.505697 22.556064 22.562596 22.590361 22.597204 22.641562 22.667612 22.689256 22.689561 22.716590 22.785632 31.542532</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="164">22.049471 15.958273 15.958422 15.955142 15.957525 15.957617 15.955875 15.955635 15.956331 15.954870 15.954576 15.956743 15.957156 1.701261 1.471984 1.438345 1.433888 1.586355 1.582742 1.527781 1.412185 1.478696 1.421415 1.446879 1.220324 0.972728 1.163158 1.204944 1.214095 1.175029 1.197819 1.070233 1.169632 1.192694 1.330328 1.193455 1.111344 1.053241 1.406173 1.148599 1.207368 1.196211 1.280833 1.312892 1.470180 1.131356 1.229392 1.644810 1.371811 1.437935 1.080171 1.192624 1.630691 1.244750 1.165945 1.042815 1.255377 1.173104 1.118870 1.206255 1.107765 0.957533 1.386330 1.235282 1.349214 1.359689 1.184634 1.233348 1.376816 1.286735 1.299465 1.629940 1.215413 1.022647 1.265915 1.172473 1.380041 1.098801 1.222932 1.340912 1.337763 1.389662 1.531071 1.356689 1.873836 1.709823 1.363131 1.787928 1.773005 1.504699 2.056924 1.672560 2.041126 1.223227 1.854322 1.902368 1.848373 1.544501 2.138713 1.942637 2.097437 2.527919 1.846438 2.291269 2.148788 1.586991 2.159718 1.866187 2.050562 2.250512 2.036379 1.852566 1.906729 2.849085 2.816669 2.086178 2.232927 2.467540 2.399905 2.290843 2.989369 2.271224 2.775166 2.927736 2.890042 2.947934 2.982840 3.007362 2.855022 2.871816 3.144158 2.625812 3.049633 2.569250 2.845012 2.777808 2.710467 2.592050 2.597769 2.672071 2.656896 2.570889 2.629954 2.880117 2.766736 2.672662 2.723704 3.017166 2.886474 3.038547 3.940079 57.408170 57.407217 57.401867 57.406135 57.413073 57.402972 57.395246 57.390899 57.391895 57.389570 57.387364 57.381792 80.073431</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">5.186520082155D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT829.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Tue Nov  7 20:37:24 2017</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="30">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="30">N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="30">-0.063129 -0.219109 -0.440615 -0.440899 -0.398050 -0.397712 0.560086 -0.627587 -0.486545 -0.405111 -0.226500 -0.262017 -0.252245 0.204055 0.211031 0.215537 0.215578 0.211090 0.214831 0.182726 0.182708 0.214767 0.225432 0.225446 0.195503 0.238805 0.238629 0.226353 0.226277 0.230664</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="43">-9.90184 -9.90120 -9.90102 -9.90002 -9.89840 -9.89749 -9.88733 -9.88732 -0.83587 -0.77301 -0.72602 -0.67499 -0.66835 -0.66641 -0.61487 -0.55778 -0.55725 -0.54024 -0.51688 -0.48560 -0.45695 -0.42755 -0.40691 -0.40673 -0.39834 -0.38984 -0.37624 -0.37494 -0.36609 -0.35087 -0.33848 -0.33738 -0.32729 -0.31016 -0.30672 -0.29885 -0.29830 -0.27666 -0.27184 -0.26452 -0.22009 -0.21073 -0.15804</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="116">-0.03278 -0.02987 0.07492 0.09060 0.10001 0.10141 0.10929 0.11107 0.11361 0.12830 0.13590 0.13683 0.14060 0.14750 0.16086 0.16358 0.16770 0.17542 0.18214 0.18299 0.19843 0.20307 0.21165 0.21559 0.21796 0.22189 0.22992 0.23664 0.24614 0.25170 0.25970 0.27987 0.28162 0.29312 0.30600 0.30735 0.31018 0.33714 0.34102 0.34395 0.35076 0.35362 0.35567 0.36877 0.37612 0.38834 0.39028 0.40768 0.41144 0.41501 0.43072 0.43567 0.43914 0.45079 0.47834 0.48445 0.48752 0.49760 0.51415 0.52923 0.53507 0.59127 0.59738 0.61607 0.62081 0.62530 0.64235 0.66149 0.69925 0.73291 0.78543 0.80773 0.84752 0.85102 0.87787 0.91226 0.91838 0.93065 0.94177 0.96256 0.97212 1.01082 1.01228 1.03306 1.05002 1.06559 1.07166 1.10223 1.12376 1.14521 1.15595 1.17650 1.18145 1.21193 1.22770 1.23781 1.25718 1.30294 1.33151 1.46661 1.48583 1.51007 1.55223 22.34137 22.50570 22.55606 22.56260 22.59036 22.59720 22.64156 22.66761 22.68926 22.68956 22.71659 22.78563 31.54253</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="164">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">12  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">13  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">14  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>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </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="164">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="164">1   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  H  1S|2S|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="164">1.15941 0.83089 0.83394 0.73870 0.90605 1.03908 1.06339 0.05271 0.19762 0.22521 1.17431 0.81403 0.72015 0.62775 0.86088 0.88096 0.88527 0.03974 0.10117 0.11371 1.17429 0.81416 0.72395 0.63688 0.86014 0.91998 0.87949 0.05923 0.21978 0.14371 1.17430 0.81416 0.72421 0.63601 0.86022 0.87603 0.92227 0.06061 0.14077 0.22269 1.17435 0.81419 0.73060 0.63347 0.88139 0.81880 0.92362 0.08580 0.10712 0.22158 1.17435 0.81419 0.73075 0.63283 0.88012 0.91938 0.82448 0.08388 0.21452 0.11530 1.17443 0.81391 0.75695 0.40782 0.90789 0.81957 0.84544 -0.16198 -0.01406 -0.09431 1.17430 0.81431 0.73554 0.68104 0.79603 0.94028 0.93882 0.08742 0.22570 0.22509 1.17440 0.81403 0.75163 0.55985 0.91857 0.83330 0.85862 0.09099 0.24055 0.23144 1.17437 0.81402 0.75076 0.54646 0.92583 0.83208 0.85803 0.10498 0.20629 0.18915 1.17442 0.81414 0.75512 0.52075 0.92322 0.82591 0.85348 0.05476 0.16479 0.13591 1.17442 0.81412 0.75424 0.53171 0.91747 0.82890 0.85718 -0.00446 0.19814 0.17805 1.17442 0.81417 0.75429 0.53447 0.93483 0.82255 0.84610 0.13652 0.13662 0.09393 0.51651 0.28176 0.51320 0.27910 0.51334 0.27492 0.51305 0.27282 0.51327 0.27903 0.51659 0.26835 0.50979 0.31958 0.50979 0.31982 0.51658 0.26827 0.51343 0.26327 0.51343 0.26342 0.50852 0.30691 0.51683 0.25227 0.51682 0.25177 0.51651 0.26094 0.51655 0.26167 0.51615 0.25747</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="30">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="30">N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="30">-0.047004 -0.217960 -0.431617 -0.431275 -0.390925 -0.389805 0.544362 -0.618529 -0.473370 -0.401971 -0.222507 -0.249760 -0.247904 0.201733 0.207694 0.211735 0.214125 0.207705 0.215057 0.170626 0.170394 0.215148 0.223298 0.223149 0.184573 0.230907 0.231415 0.222550 0.221773 0.226383</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-2.58583289e-01 -2.03328806e-01 2.27492182e-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">-0.6573 -0.5168 0.5782</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.0166</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-73.1846 -79.2905 -78.2081</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">1.3918 -1.3760 -2.4693</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">3.7098 -2.3961 -1.3137 1.3918 -1.3760 -2.4693</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">40.7677 2.4537 -3.1816 6.3958 -0.6281 1.1463 10.8707 -0.3659 0.0776 -16.9779</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3402.5304 -394.2879 -411.0229 -4.8380 14.3455 -8.7436 -0.3844 13.5298 -6.7550 -684.4705 -678.1755 -120.7977 -20.3070 -4.1656 7.6691</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">-521.491023</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">5.943E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">5.248E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">2.7581498,-1.7814186,-0.9767312,1.0347914,-1.023009,-1.8358934</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C12H17N1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.2585833 -0.2033288 0.2274922</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="-3.17630145"
                        y3="0.24237495"
                        z3="-0.23829613">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000090781 -0.000011300 -0.000024226</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000081351 -0.000058773 -0.000098274</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000045673 0.000067437 0.000129657</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000005724 -0.000040478 0.000003851</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000063058 -0.000028106 0.000152531</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000041619 -0.000135323 0.000075564</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000105253 0.000089822 -0.000053762</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000011275 -0.000150070 0.000166533</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000073996 -0.000033953 0.000072504</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000054299 -0.000000752 -0.000017918</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000029942 0.000005316 -0.000004548</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000029336 0.000001482 0.000006911</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000014467 0.000008802 -0.000011232</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000003354 0.000002290 -0.000027357</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000011075 -0.000017192 -0.000044387</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000007922 -0.000025325 -0.000014098</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000024947 -0.000000324 0.000021246</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000022239 0.000031358 0.000017182</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000049877 0.000019804 -0.000026549</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000012034 0.000039222 -0.000095203</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000020163 0.000084698 -0.000051812</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000045442 0.000022626 -0.000017069</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000027365 0.000024569 -0.000033099</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000026804 0.000038178 -0.000019358</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000025211 0.000064764 -0.000066945</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000021925 -0.000000209 -0.000023060</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000000480 -0.000012303 0.000008927</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000013217 -0.000001189 -0.000008109</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000003236 0.000008093 -0.000006488</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000000512 0.000006837 -0.000011415</array>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a2"
                        x3="-0.3331231"
                        y3="-0.3384324"
                        z3="0.35706186"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-1.05309373"
                        y3="-0.88043789"
                        z3="-0.90912272"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.0345919"
                        y3="0.97437117"
                        z3="0.80798993"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-2.56543931"
                        y3="-1.04050773"
                        z3="-0.66110251"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.54727934"
                        y3="0.75480923"
                        z3="1.00197994"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.167438"
                        y3="-0.15350214"
                        z3="0.14954985"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-4.6436118"
                        y3="0.1478666"
                        z3="-0.12078027"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.10210488"
                        y3="-0.8391077"
                        z3="0.96700449"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.66894043"
                        y3="0.71443566"
                        z3="-0.85754266"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.49430959"
                        y3="-0.66810593"
                        z3="0.7885635"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.05799539"
                        y3="0.88858485"
                        z3="-1.04098657"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.97853574"
                        y3="0.19762895"
                        z3="-0.21802873"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-0.47801885"
                        y3="-1.08584396"
                        z3="1.16683166"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-0.6179248"
                        y3="-1.85418429"
                        z3="-1.20486443"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-0.90318989"
                        y3="-0.17760422"
                        z3="-1.75049111"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.88253308"
                        y3="1.75742367"
                        z3="0.04094882"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.58585988"
                        y3="1.3392669"
                        z3="1.75166825"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-3.06586818"
                        y3="-1.37693529"
                        z3="-1.58879352"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-2.72901742"
                        y3="-1.84054727"
                        z3="0.11249738"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.70903507"
                        y3="0.04599653"
                        z3="1.86029526"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.03508701"
                        y3="1.71057296"
                        z3="1.27182832"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-5.07580356"
                        y3="-0.16955161"
                        z3="-1.0868412"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-5.06222526"
                        y3="1.13848039"
                        z3="0.13264123"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-4.97982343"
                        y3="-0.57941768"
                        z3="0.66309499"/>
                  <atom elementType="H"
                        id="a26"
                        x3="1.73339041"
                        y3="-1.51257314"
                        z3="1.75131398"/>
                  <atom elementType="H"
                        id="a27"
                        x3="0.96974988"
                        y3="1.25891955"
                        z3="-1.50413901"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.19790364"
                        y3="-1.20860137"
                        z3="1.43234308"/>
                  <atom elementType="H"
                        id="a29"
                        x3="3.42420031"
                        y3="1.56244134"
                        z3="-1.82427888"/>
                  <atom elementType="H"
                        id="a30"
                        x3="5.05675679"
                        y3="0.33257888"
                        z3="-0.36004383"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a29" order="S"/>
                  <bond atomRefs2="a13 a30" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">158.13509999999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C12H17N/c1-13-9-7-12(8-10-13)11-5-3-2-4-6-11/h2-6,12H,7-10H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,13,11,12,9,10,3,4,5,6,7,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,11.3/rA:30NCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;s2;s1s3;s1s4;s2;s1;s7;s7;s9;s10;s11s12;s2;s3;s3;s4;s4;s5;s5;s6;s6;s8;s8;s8;s9;s10;s11;s12;s13;/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">000202391</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">7-Nov-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">84</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C12H17N)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#pfreq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="N"
                        id="a1"
                        x3="-3.1763"
                        y3="0.24238"
                        z3="-0.2383"/>
                  <atom elementType="C"
                        id="a2"
                        x3="-0.33312"
                        y3="-0.33843"
                        z3="0.35706"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-1.05309"
                        y3="-0.88044"
                        z3="-0.90912"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.03459"
                        y3="0.97437"
                        z3="0.80799"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-2.56544"
                        y3="-1.04051"
                        z3="-0.6611"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.54728"
                        y3="0.75481"
                        z3="1.00198"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.16744"
                        y3="-0.1535"
                        z3="0.14955"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-4.64361"
                        y3="0.14787"
                        z3="-0.12078"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.1021"
                        y3="-0.83911"
                        z3="0.9670"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.66894"
                        y3="0.71444"
                        z3="-0.85754"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.49431"
                        y3="-0.66811"
                        z3="0.78856"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.0580"
                        y3="0.88859"
                        z3="-1.04099"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.97854"
                        y3="0.19763"
                        z3="-0.21803"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-0.47802"
                        y3="-1.08584"
                        z3="1.16683"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-0.61793"
                        y3="-1.85418"
                        z3="-1.20486"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-0.90319"
                        y3="-0.1776"
                        z3="-1.75049"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.88253"
                        y3="1.75742"
                        z3="0.04095"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.58586"
                        y3="1.33927"
                        z3="1.75167"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-3.06587"
                        y3="-1.37694"
                        z3="-1.58879"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-2.72902"
                        y3="-1.84055"
                        z3="0.1125"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.70904"
                        y3="0.0460"
                        z3="1.8603"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.03509"
                        y3="1.71057"
                        z3="1.27183"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-5.0758"
                        y3="-0.16955"
                        z3="-1.08684"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-5.06222"
                        y3="1.13848"
                        z3="0.13264"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-4.97982"
                        y3="-0.57942"
                        z3="0.6631"/>
                  <atom elementType="H"
                        id="a26"
                        x3="1.73339"
                        y3="-1.51257"
                        z3="1.75131"/>
                  <atom elementType="H"
                        id="a27"
                        x3="0.96975"
                        y3="1.25892"
                        z3="-1.50414"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.1979"
                        y3="-1.2086"
                        z3="1.43234"/>
                  <atom elementType="H"
                        id="a29"
                        x3="3.4242"
                        y3="1.56244"
                        z3="-1.82428"/>
                  <atom elementType="H"
                        id="a30"
                        x3="5.05676"
                        y3="0.33258"
                        z3="-0.36004"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a29" order="S"/>
                  <bond atomRefs2="a13 a30" order="S"/>
               </bondArray>
               <formula concise="C 12 H 17 N 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">158.13509999999997</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/C12H17N/c1-13-9-7-12(8-10-13)11-5-3-2-4-6-11/h2-6,12H,7-10H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,13,11,12,9,10,3,4,5,6,7,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,11.3/rA:30NCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;s2;s1s3;s1s4;s2;s1;s7;s7;s9;s10;s11s12;s2;s3;s3;s4;s4;s5;s5;s6;s6;s8;s8;s8;s9;s10;s11;s12;s13;/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-26309.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=000202391-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">000202391</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="30">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="30">14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="30">14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="30">2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="30">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000327 0.000090 0.038483 0.014707</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">-3.171907e-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">770.7273846470</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">164</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">380</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">164</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">48</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="N"
                                 id="a1"
                                 x3="-3.176301"
                                 y3="0.242375"
                                 z3="-0.238296">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-0.333123"
                                 y3="-0.338432"
                                 z3="0.357062">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-1.053094"
                                 y3="-0.880438"
                                 z3="-0.909123">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.034592"
                                 y3="0.974371"
                                 z3="0.80799">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.565439"
                                 y3="-1.040508"
                                 z3="-0.661103">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.547279"
                                 y3="0.754809"
                                 z3="1.00198">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.167438"
                                 y3="-0.153502"
                                 z3="0.14955">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-4.643612"
                                 y3="0.147867"
                                 z3="-0.12078">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.102105"
                                 y3="-0.839108"
                                 z3="0.967004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.66894"
                                 y3="0.714436"
                                 z3="-0.857543">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.49431"
                                 y3="-0.668106"
                                 z3="0.788563">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.057995"
                                 y3="0.888585"
                                 z3="-1.040987">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.978536"
                                 y3="0.197629"
                                 z3="-0.218029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-0.478019"
                                 y3="-1.085844"
                                 z3="1.166832">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-0.617925"
                                 y3="-1.854184"
                                 z3="-1.204864">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.90319"
                                 y3="-0.177604"
                                 z3="-1.750491">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.882533"
                                 y3="1.757424"
                                 z3="0.040949">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.58586"
                                 y3="1.339267"
                                 z3="1.751668">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-3.065868"
                                 y3="-1.376935"
                                 z3="-1.588794">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.729017"
                                 y3="-1.840547"
                                 z3="0.112497">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.709035"
                                 y3="0.045997"
                                 z3="1.860295">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.035087"
                                 y3="1.710573"
                                 z3="1.271828">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-5.075804"
                                 y3="-0.169552"
                                 z3="-1.086841">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-5.062225"
                                 y3="1.13848"
                                 z3="0.132641">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.979823"
                                 y3="-0.579418"
                                 z3="0.663095">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.73339"
                                 y3="-1.512573"
                                 z3="1.751314">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.96975"
                                 y3="1.25892"
                                 z3="-1.504139">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.197904"
                                 y3="-1.208601"
                                 z3="1.432343">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.4242"
                                 y3="1.562441"
                                 z3="-1.824279">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="5.056757"
                                 y3="0.332579"
                                 z3="-0.360044">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                        </bondArray>
                        <formula concise="C 12 H 17 N 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">158.13509999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H17N/c1-13-9-7-12(8-10-13)11-5-3-2-4-6-11/h2-6,12H,7-10H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,13,11,12,9,10,3,4,5,6,7,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,11.3/rA:30NCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;s2;s1s3;s1s4;s2;s1;s7;s7;s9;s10;s11s12;s2;s3;s3;s4;s4;s5;s5;s6;s6;s8;s8;s8;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="465">0.000000 2.962338 0.000000 2.493737 1.554141 0.000000 2.493481 1.555264 2.527674 0.000000 1.482467 2.552020 1.540884 2.925998 0.000000 1.482073 2.552172 2.925566 1.540799 2.447312 0.000000 4.378951 1.526088 2.565149 2.560191 3.921519 3.918008 0.000000 1.475040 4.364073 3.817161 3.817165 2.454177 2.454298 5.825136 0.000000 5.521225 2.559891 3.671082 3.626687 4.947450 4.915136 1.418411 6.903774 0.000000 4.907410 2.567499 3.155274 3.186009 4.587852 4.608249 1.420935 6.380606 2.435180 0.000000 6.810321 3.865763 4.858612 4.817578 6.241857 6.210558 2.467284 8.229125 1.413972 2.820118 0.000000 6.318888 3.867789 4.477486 4.491697 5.957241 5.967471 2.465265 7.791675 2.816146 1.411897 2.441498 0.000000 7.155006 4.382750 5.192027 5.175664 6.674796 6.662217 2.856690 8.622840 2.449514 2.451592 1.413223 1.414947 0.000000 3.319530 1.111462 2.163907 2.164030 2.775018 2.774350 2.147476 4.531242 2.599586 3.456665 4.012105 4.612616 4.840044 0.000000 3.446027 2.195046 1.106804 3.496558 2.179577 3.924208 2.813233 4.624889 3.625735 3.456616 4.721336 4.589338 5.129448 2.496971 0.000000 2.762273 2.189206 1.106502 2.808939 2.166666 3.338940 2.810380 4.093000 4.105382 2.865126 5.101509 4.163069 5.130350 3.084873 1.786059 0.000000 2.763100 2.189610 2.808922 1.106637 3.339682 2.167994 2.804606 4.094209 4.062957 2.899160 5.059533 4.177706 5.111753 3.084707 3.829593 2.637047 0.000000 3.445796 2.196241 3.496456 1.106814 3.924733 2.179630 2.805209 4.625024 3.547699 3.504642 4.648108 4.612994 5.100662 2.496963 4.352038 3.829715 1.785897 0.000000 2.111446 3.511800 2.181679 3.924194 1.106446 3.394905 4.737036 2.639955 5.790450 5.227520 7.013573 6.552432 7.347236 3.791460 2.523409 2.478249 4.152977 4.968589 0.000000 2.159093 2.838392 2.185002 3.358355 1.124845 2.749560 4.246158 2.770177 5.007275 5.177928 6.368790 6.501399 7.018168 2.597728 2.488440 3.093501 4.044752 4.170278 1.795215 0.000000 2.158932 2.837684 3.357097 2.184716 2.749284 1.124848 4.241874 2.770853 4.972771 5.196164 6.335617 6.510455 7.004715 2.596033 4.168768 4.043371 3.094368 2.488417 3.748104 2.571818 0.000000 2.110929 3.512240 3.924052 2.181541 3.394884 1.106463 4.732388 2.639841 5.743216 5.258743 6.965966 6.568898 7.328000 3.790721 4.968316 4.152663 2.480070 2.523257 4.209134 3.748090 1.795388 0.000000 2.120807 4.960484 4.088904 4.607639 2.691050 3.407500 6.364510 1.104907 7.495930 6.806290 8.787067 8.202466 9.103336 5.201755 4.767033 4.225068 4.750649 5.522071 2.397827 3.120584 3.785983 3.641801 0.000000 2.120686 4.959439 4.608083 4.087157 3.407632 2.688477 6.362248 1.104886 7.478946 6.816807 8.769736 8.208400 9.096347 5.199242 5.522387 4.751404 4.226266 4.764390 3.643637 3.784028 3.117020 2.394645 1.788370 0.000000 2.177278 4.662998 4.240481 4.242653 2.792016 2.795045 6.183361 1.120911 7.093201 6.942078 8.475526 8.346583 9.035064 4.558120 4.913294 4.754554 4.757697 4.916630 3.061088 2.638130 2.642141 3.065389 1.799855 1.799818 0.000000 5.580632 2.755544 3.904102 3.838812 4.952023 4.901699 2.175551 6.850398 1.097565 3.430723 2.177350 3.913705 3.441480 2.326810 3.792673 4.582176 4.523415 3.675855 5.848726 4.765120 4.709157 5.775548 7.498263 7.471852 6.864563 0.000000 4.452579 2.777243 3.003797 3.073157 4.300656 4.347902 2.183736 5.887101 3.433729 1.097003 3.917054 2.170812 3.439943 3.837713 3.507377 2.373225 2.463078 3.609246 4.820904 5.089311 5.130698 4.893741 6.226025 6.251262 6.593467 4.343074 0.000000 7.699043 4.737471 5.758744 5.703876 7.081919 7.038301 3.455795 9.078800 2.178403 3.916288 1.096190 3.437287 2.179296 4.685064 5.528458 6.100373 6.045173 5.429364 7.868798 7.079801 7.032991 7.801506 9.665794 9.640954 9.231375 2.503592 5.013239 0.000000 6.915528 4.742261 5.181827 5.211093 6.633558 6.655717 3.454481 8.366153 3.912369 2.175920 3.436160 1.096236 2.179458 5.584574 5.328769 4.664709 4.697344 5.377526 7.128560 7.293388 7.313840 7.164510 8.705957 8.719443 9.022316 5.009932 2.493780 4.345443 0.000000 8.234452 5.478622 6.253253 6.235442 7.750734 7.736585 3.952564 9.705077 3.444398 3.445377 2.182180 2.183547 1.095874 5.914137 6.139843 6.141221 6.120959 6.108345 8.391025 8.097163 8.082052 8.368979 10.170996 10.162973 10.129733 4.348239 4.344040 2.515058 2.514316 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C12H17N</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="2.996301"
                                 y3="0.325689"
                                 z3="-0.138119">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="0.154538"
                                 y3="-0.444395"
                                 z3="0.188688">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.870362"
                                 y3="0.548672"
                                 z3="1.146166">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.858211"
                                 y3="-0.397996"
                                 z3="-1.197508">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.383337"
                                 y3="0.263857"
                                 z3="1.210272">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.371328"
                                 y3="-0.653425"
                                 z3="-1.058601">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.346516"
                                 y3="-0.188591"
                                 z3="0.086978">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="4.463895"
                                 y3="0.186037"
                                 z3="-0.08904">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.279181"
                                 y3="-1.198615"
                                 z3="0.436089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.850462"
                                 y3="1.05977"
                                 z3="-0.367653">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.671802"
                                 y3="-0.974655"
                                 z3="0.337259">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.239946"
                                 y3="1.289532"
                                 z3="-0.467644">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-4.158471"
                                 y3="0.272501"
                                 z3="-0.115461">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="0.301367"
                                 y3="-1.466412"
                                 z3="0.600113">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="0.433673"
                                 y3="0.478273"
                                 z3="2.160741">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.7184"
                                 y3="1.584386"
                                 z3="0.787625">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.70437"
                                 y3="0.596712"
                                 z3="-1.657436">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.412544"
                                 y3="-1.151765"
                                 z3="-1.87445">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.880768"
                                 y3="1.012922"
                                 z3="1.855011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.548706"
                                 y3="-0.742984"
                                 z3="1.68377">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.535188"
                                 y3="-1.707074"
                                 z3="-0.700469">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.860566"
                                 y3="-0.56507"
                                 z3="-2.047084">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.892986"
                                 y3="0.977546"
                                 z3="0.551439">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.883912"
                                 y3="0.301946"
                                 z3="-1.104384">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.801974"
                                 y3="-0.804134"
                                 z3="0.313085">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.908561"
                                 y3="-2.169999"
                                 z3="0.787801">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.152854"
                                 y3="1.859356"
                                 z3="-0.645899">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.373819"
                                 y3="-1.770203"
                                 z3="0.612769">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.608052"
                                 y3="2.26011"
                                 z3="-0.820078">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-5.237024"
                                 y3="0.450413"
                                 z3="-0.192997">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                        </bondArray>
                        <formula concise="C 12 H 17 N 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">158.13509999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H17N/c1-13-9-7-12(8-10-13)11-5-3-2-4-6-11/h2-6,12H,7-10H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,13,11,12,9,10,3,4,5,6,7,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,11.3/rA:30NCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;s2;s1s3;s1s4;s2;s1;s7;s7;s9;s10;s11s12;s2;s3;s3;s4;s4;s5;s5;s6;s6;s8;s8;s8;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">2.4204816 0.3595273 0.3571560</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= 6328 NPrTT= 31699 LenC2= 5919 LenP2D= 20230.</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= 164 RedAO= T EigKep= 9.71D-04 NBF= 164</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164</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= 162 162 162 162 162 MxSgAt= 30 MxSgA2= 30.</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">-521.261367112455</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-521.339590379865</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.078223267410</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-521.485357273930</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.145766894065</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-521.486652176045</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001294902115</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-521.490633328099</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003981152053</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-521.490834024635</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000200696536</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-521.490855176308</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000021151673</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-521.490857561443</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002385135</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-521.490918997141</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000061435698</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-521.490919079442</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000082300</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-521.490919115077</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000035636</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-521.490919197819</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000082741</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-521.490919199895</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002076</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-521.490919199916</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000021</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-521.490919199942</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000025</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-521.490919199947</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000006</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">-521.490919200</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">5.186525185445e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.751649153481e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">9.407783310891e+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=93884737.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      101542 IEndB=      101542 NGot=   402653184 MDV=   311014428</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   311014428 LenY=   310987091</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=  13530 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=    30.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     31 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=111111111111111111111111111111</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= 402652716 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=93791989.</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= 13530 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 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">90 vectors produced by pass 0 Test12= 5.99D-15 1.08D-09 XBig12= 2.33D+02 9.01D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 90 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">90 vectors produced by pass 1 Test12= 5.99D-15 1.08D-09 XBig12= 5.80D+01 2.09D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">90 vectors produced by pass 2 Test12= 5.99D-15 1.08D-09 XBig12= 2.15D-01 6.01D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">90 vectors produced by pass 3 Test12= 5.99D-15 1.08D-09 XBig12= 3.14D-05 1.20D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">44 vectors produced by pass 4 Test12= 5.99D-15 1.08D-09 XBig12= 1.43D-08 1.28D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 5 Test12= 5.99D-15 1.08D-09 XBig12= 1.18D-12 1.15D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 5.99D-15 1.08D-09 XBig12= 4.86D-16 2.12D-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 409 with 93 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 130.71 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">178.076 -0.171 118.221 0.554 -8.614 95.832</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">270.227 1.071 236.463 0.937 -32.177 157.427</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">PT1315.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Tue Nov  7 20:43:02 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="48">-13.98249 -9.91260 -9.91252 -9.90701 -9.90601 -9.90183 -9.90120 -9.90102 -9.90002 -9.89840 -9.89749 -9.88732 -9.88731 -0.83586 -0.77301 -0.72601 -0.67499 -0.66835 -0.66641 -0.61487 -0.55778 -0.55725 -0.54024 -0.51688 -0.48560 -0.45694 -0.42753 -0.40691 -0.40673 -0.39834 -0.38984 -0.37624 -0.37494 -0.36609 -0.35087 -0.33849 -0.33737 -0.32730 -0.31016 -0.30672 -0.29886 -0.29830 -0.27666 -0.27184 -0.26452 -0.22009 -0.21074 -0.15803</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="116">-0.03278 -0.02988 0.07493 0.09062 0.10001 0.10141 0.10929 0.11107 0.11362 0.12831 0.13589 0.13682 0.14060 0.14751 0.16086 0.16359 0.16770 0.17543 0.18213 0.18301 0.19843 0.20307 0.21165 0.21560 0.21796 0.22188 0.22992 0.23664 0.24614 0.25172 0.25970 0.27985 0.28161 0.29310 0.30600 0.30735 0.31019 0.33714 0.34104 0.34397 0.35074 0.35364 0.35570 0.36878 0.37612 0.38833 0.39029 0.40771 0.41147 0.41500 0.43075 0.43567 0.43913 0.45079 0.47834 0.48448 0.48752 0.49764 0.51416 0.52924 0.53510 0.59128 0.59738 0.61612 0.62082 0.62531 0.64238 0.66152 0.69926 0.73295 0.78549 0.80780 0.84752 0.85101 0.87792 0.91227 0.91837 0.93067 0.94178 0.96256 0.97213 1.01087 1.01227 1.03307 1.05003 1.06559 1.07167 1.10224 1.12375 1.14522 1.15596 1.17651 1.18146 1.21193 1.22770 1.23784 1.25720 1.30294 1.33151 1.46662 1.48581 1.51006 1.55224 22.34137 22.50570 22.55606 22.56259 22.59037 22.59720 22.64157 22.66762 22.68926 22.68957 22.71660 22.78563 31.54255</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="30">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="30">N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="30">-0.046956 -0.217460 -0.431875 -0.431307 -0.390908 -0.389848 0.544296 -0.618495 -0.473517 -0.401878 -0.222456 -0.249838 -0.247907 0.201652 0.207733 0.211752 0.214074 0.207672 0.215043 0.170592 0.170375 0.215158 0.223297 0.223136 0.184579 0.230960 0.231403 0.222523 0.221815 0.226387</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="13">1 2 3 4 5 6 7 8 9 10 11 12 13</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="13">N C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="13">-0.046956 -0.015808 -0.012390 -0.009561 -0.005273 -0.004316 0.544296 0.012517 -0.242557 -0.170475 0.000067 -0.028023 -0.021521</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">2.59082965e-01 -2.84207192e-01 1.09668535e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.78075781e+02 -1.71415784e-01 1.18221442e+02 5.53907406e-01 -8.61396051e+00 9.58324629e+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">-18.4382 -12.0202 -3.9457 -0.0006 0.0005 0.0005 35.0974 61.9791 89.2838</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="84">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="84">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="84">34.2881 61.9621 89.1457 170.1226 213.1941 240.4925 246.3401 273.6027 278.4583 354.0277 359.6558 404.5973 465.2189 465.8886 518.1326 535.6238 616.7874 637.1335 706.1086 739.5113 768.7992 803.6247 810.4165 851.4083 882.1967 903.2290 930.5946 972.3500 979.2803 989.2528 992.3432 994.1088 1026.8631 1041.4139 1064.6455 1066.9459 1090.0685 1106.5543 1128.5811 1139.2292 1153.1707 1170.7824 1188.2187 1193.5597 1208.5137 1255.3725 1270.5050 1273.3434 1298.1495 1302.5330 1329.0837 1332.3047 1348.8468 1360.3614 1373.7383 1384.9473 1430.6602 1441.5110 1448.6633 1457.8701 1461.6333 1462.6673 1477.8947 1480.6959 1482.8246 1591.1545 1613.3154 2802.9985 2813.7728 2850.1964 2953.8031 2988.5007 2991.0827 3016.7111 3019.1172 3024.7468 3051.5820 3057.2731 3075.8027 3112.2549 3115.4497 3130.1523 3140.9889 3160.1111</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="84">3.3995 3.3890 3.5239 3.1658 1.2114 1.8167 4.8499 2.6304 2.6893 2.3266 1.8856 2.8139 2.7701 2.9648 2.6254 2.9986 6.3931 4.0052 1.6572 3.4810 1.9614 2.6186 1.4946 1.2476 3.1011 1.6134 1.6448 1.3918 1.4429 4.4460 1.3112 2.6290 2.2354 2.2048 1.6673 1.7688 1.5181 2.5423 1.7544 2.2499 1.3386 1.0559 1.1124 1.6107 1.9208 1.8150 1.3649 1.7959 1.4006 1.3331 1.2971 1.3285 1.3347 1.6074 1.4339 4.7482 1.1847 2.1227 1.0893 1.0969 1.0591 1.0708 1.1206 1.0571 2.2158 5.9495 6.1650 1.0716 1.0691 1.0579 1.0826 1.0599 1.0613 1.0717 1.0855 1.0869 1.1032 1.1028 1.1010 1.0864 1.0865 1.0908 1.0958 1.1014</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="84">0.0024 0.0077 0.0165 0.0540 0.0324 0.0619 0.1734 0.1160 0.1229 0.1718 0.1437 0.2714 0.3532 0.3791 0.4153 0.5069 1.4330 0.9579 0.4868 1.1216 0.6831 0.9964 0.5783 0.5328 1.4220 0.7755 0.8392 0.7753 0.8153 2.5635 0.7608 1.5308 1.3888 1.4089 1.1135 1.1864 1.0628 1.8341 1.3166 1.7204 1.0488 0.8528 0.9254 1.3519 1.6529 1.6853 1.2981 1.7157 1.3907 1.3326 1.3500 1.3893 1.4307 1.7526 1.5943 5.3659 1.4287 2.5988 1.3469 1.3736 1.3330 1.3497 1.4420 1.3656 2.8705 8.8747 9.4542 4.9605 4.9870 5.0634 5.5652 5.5773 5.5943 5.7465 5.8294 5.8588 6.0527 6.0732 6.1368 6.1999 6.2133 6.2971 6.3697 6.4805</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="84">0.0005 0.3325 0.5562 1.5390 0.0077 0.8594 0.8035 1.4046 2.3646 0.8775 4.4392 0.0082 0.7416 2.9372 0.6161 13.2530 0.0781 1.4899 54.9175 8.8944 44.3583 0.4430 0.3332 0.0039 2.0965 0.5132 1.3870 0.5704 6.1183 5.7359 0.1809 26.9956 2.7897 4.0792 13.0811 14.8593 14.7743 3.0562 4.5133 14.8476 4.1024 0.0333 0.0732 0.1063 2.4663 9.3860 5.2064 21.0947 0.8159 0.5972 2.8490 0.4753 1.7681 1.5145 13.6275 0.3285 3.9786 6.4247 6.4445 12.4253 20.2409 4.6299 16.4744 7.8890 18.0877 1.7708 11.9892 50.2279 105.4140 211.7120 22.6041 21.7164 29.2294 43.3351 79.4938 34.9617 18.1968 53.5356 36.0887 9.7806 6.4384 12.4887 48.6388 26.3825</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="30">7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
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                     </module>
                  </module>
                  <table id="l716.forcematrix"/>
               </property>
               <property dictRef="cc:thermochemistry">
                  <list id="l716.thermochemistry">
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                     <scalar dataType="xsd:double" dictRef="cc:press" units="nonsi:atm">1.00000</scalar>
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                        <array dataType="xsd:integer" dictRef="x:elementType" size="30">7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:atomicmass" size="30">14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783</array>
                     </list>
                     <scalar cmlx:templateRef="molmass"
                             dataType="xsd:double"
                             dictRef="cc:molmass">175.13610</scalar>
                     <array dataType="xsd:double" dictRef="cc:moi.eigenvalues" size="3">745.61244 5019.76186 5053.08997</array>
                     <matrix cols="3"
                             dataType="xsd:double"
                             dictRef="cc:moi.eigenvectors"
                             rows="3">1.0 -0.00203 0.001 0.00208 0.99893 -0.04616 -9.1E-4 0.04616 0.99893</matrix>
                     <scalar dataType="xsd:string" dictRef="g:top">asymmetric</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:symmnumber">1</scalar>
                     <array cmlx:templateRef="rottemp"
                            dataType="xsd:double"
                            dictRef="cc:rottemp"
                            size="3">0.11616 0.01725 0.01714</array>
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">2.42048 0.35953 0.35716</array>
                     <scalar dataType="xsd:double" dictRef="cc:zpe" units="u:jmol-1">688146.2</scalar>
                     <array dataType="xsd:double" dictRef="cc:vibtemp" size="84">49.33 89.15 128.26 244.77 306.74 346.01 354.43 393.65 400.64 509.37 517.46 582.12 669.35 670.31 745.48 770.64 887.42 916.69 1015.93 1063.99 1106.13 1156.24 1166.01 1224.99 1269.28 1299.54 1338.92 1398.99 1408.96 1423.31 1427.76 1430.30 1477.43 1498.36 1531.79 1535.10 1568.36 1592.08 1623.77 1639.09 1659.15 1684.49 1709.58 1717.26 1738.78 1806.20 1827.97 1832.05 1867.75 1874.05 1912.25 1916.89 1940.69 1957.25 1976.50 1992.63 2058.40 2074.01 2084.30 2097.55 2102.96 2104.45 2126.36 2130.39 2133.45 2289.31 2321.20 4032.88 4048.39 4100.79 4249.86 4299.78 4303.50 4340.37 4343.83 4351.93 4390.54 4398.73 4425.39 4477.83 4482.43 4503.59 4519.18 4546.69</array>
                  </list>
               </property>
               <property dictRef="cc:zeropoint">
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                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.correction"
                             units="nonsi:hartree">0.262101</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrener"
                             units="nonsi:hartree">0.273973</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrenthalpy"
                             units="nonsi:hartree">0.274917</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrgfe"
                             units="nonsi:hartree">0.223773</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectzpe"
                             units="nonsi:hartree">-521.228818</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermal"
                             units="nonsi:hartree">-521.216946</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalent"
                             units="nonsi:hartree">-521.216002</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalfe"
                             units="nonsi:hartree">-521.267146</scalar>
                  </list>
               </property>
               <property>
                  <module cmlx:templateRef="l716.thermoprops">
                     <list cmlx:templateRef="total">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.total">171.921</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.total">47.567</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.total">107.641</scalar>
                     </list>
                     <list cmlx:templateRef="elect">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.elect">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.elect">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.elect">0.000</scalar>
                     </list>
                     <list cmlx:templateRef="trans">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.trans">0.889</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.trans">2.981</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.trans">41.388</scalar>
                     </list>
                     <list cmlx:templateRef="rot">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.rot">0.889</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.rot">2.981</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.rot">31.315</scalar>
                     </list>
                     <list cmlx:templateRef="vib">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">170.143</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.vib">41.605</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.vob">34.938</scalar>
                     </list>
                     <list cmlx:templateRef="vibn">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">1</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.594</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.983</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">5.564</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">2</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.597</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.972</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">4.394</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">3</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.602</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.957</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.679</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">4</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.625</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.879</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.434</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">5</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.644</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.821</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.016</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">6</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.658</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.778</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.799</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">7</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.661</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.769</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.757</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">8</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.676</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.722</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.573</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">9</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.679</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.713</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.543</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">10</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.730</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.567</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.148</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">11</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.734</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.555</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.124</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">12</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.770</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.460</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.946</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">13</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.823</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.327</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.751</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">14</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.823</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.326</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.749</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">15</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.873</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.210</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.614</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">16</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.891</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.171</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.575</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">17</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.976</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">0.996</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.422</scalar>
                        </list>
                     </list>
                     <list cmlx:templateRef="totalv0">
                        <scalar dataType="xsd:double" dictRef="cc:q.v0">0.426051e+18</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.v0">17.629461</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.v0">40.593334</scalar>
                     </list>
                     <list cmlx:templateRef="vibv0">
                        <scalar dataType="xsd:double" dictRef="cc:q.vibv0">0.300413e+04</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.vibv0">3.477719</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.vibv0">8.007745</scalar>
                     </list>
                     <list cmlx:templateRef="elect">
                        <scalar dataType="xsd:double" dictRef="cc:q.elect">0.100000e+01</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.elect">0.000000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.elect">0.000000</scalar>
                     </list>
                     <list cmlx:templateRef="trans">
                        <scalar dataType="xsd:double" dictRef="cc:q.trans">0.911001e+08</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.trans">7.959519</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.trans">18.327469</scalar>
                     </list>
                     <list cmlx:templateRef="rot">
                        <scalar dataType="xsd:double" dictRef="cc:q.rot">0.155676e+07</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.rot">6.192223</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.rot">14.258121</scalar>
                     </list>
                  </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">0.6585 -0.7224 0.2787</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.0165</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-73.4159 -76.7271 -80.7924</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-1.6334 0.7781 -1.4852</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">3.5625 0.2514 -3.8140 -1.6334 0.7781 -1.4852</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-1.3086 0.1692 -1.4276 -7.8543 -1.3531 -0.1441 18.8038 0.6515 1.0632 11.4802</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3387.5964 -392.0905 -389.1584 12.1256 -1.4683 -1.8501 -15.7198 -10.3286 4.9099 -660.1945 -701.3100 -132.7593 -17.2161 9.1425 4.6914</array>
                  </list>
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                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a29" order="S"/>
                  <bond atomRefs2="a13 a30" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">158.13509999999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C12H17N/c1-13-9-7-12(8-10-13)11-5-3-2-4-6-11/h2-6,12H,7-10H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,13,11,12,9,10,3,4,5,6,7,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,11.3/rA:30NCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;s2;s1s3;s1s4;s2;s1;s7;s7;s9;s10;s11s12;s2;s3;s3;s4;s4;s5;s5;s6;s6;s8;s8;s8;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
