<?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-KIMIK2034</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000191086</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">23-Oct-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="2.11027"
                        y3="-2.68392"
                        z3="-0.5328"/>
                  <atom elementType="C"
                        id="a2"
                        x3="1.14219"
                        y3="-1.53891"
                        z3="-0.53217"/>
                  <atom elementType="C"
                        id="a3"
                        x3="0.10277"
                        y3="-1.80129"
                        z3="0.5876"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.13963"
                        y3="-0.98182"
                        z3="0.38447"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.88482"
                        y3="-0.23743"
                        z3="-0.28543"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.18907"
                        y3="0.35243"
                        z3="0.81762"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.26386"
                        y3="-1.54031"
                        z3="-0.24147"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.58186"
                        y3="0.89024"
                        z3="-1.06215"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.85864"
                        y3="-0.14519"
                        z3="0.71999"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.47089"
                        y3="0.55194"
                        z3="0.01088"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.34386"
                        y3="1.11314"
                        z3="0.63291"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.42062"
                        y3="-0.78046"
                        z3="-0.42682"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.25219"
                        y3="2.09626"
                        z3="-0.83788"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.5286"
                        y3="1.06103"
                        z3="0.93865"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.22741"
                        y3="2.18358"
                        z3="0.1603"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-4.70441"
                        y3="1.37017"
                        z3="-0.19722"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.59299"
                        y3="-1.4722"
                        z3="-1.51068"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.14009"
                        y3="-2.88323"
                        z3="0.62417"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.5587"
                        y3="-1.59046"
                        z3="1.57728"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.31602"
                        y3="0.7982"
                        z3="1.29505"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.23955"
                        y3="-2.57306"
                        z3="-0.58358"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.97393"
                        y3="-2.43131"
                        z3="-1.00412"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.71874"
                        y3="-3.48185"
                        z3="-1.02246"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.81678"
                        y3="0.83382"
                        z3="-1.83498"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.09093"
                        y3="-1.02148"
                        z3="1.32786"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.36878"
                        y3="2.14609"
                        z3="0.97355"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-4.28601"
                        y3="-1.22636"
                        z3="-0.91201"/>
                  <atom elementType="H"
                        id="a28"
                        x3="2.01244"
                        y3="2.96916"
                        z3="-1.44228"/>
                  <atom elementType="H"
                        id="a29"
                        x3="4.28571"
                        y3="1.12675"
                        z3="1.71803"/>
                  <atom elementType="H"
                        id="a30"
                        x3="3.74966"
                        y3="3.12225"
                        z3="0.33209"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-5.61517"
                        y3="0.75713"
                        z3="-0.20051"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-4.83459"
                        y3="2.13148"
                        z3="0.58322"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-4.66276"
                        y3="1.89691"
                        z3="-1.16183"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a22" order="S"/>
                  <bond atomRefs2="a1 a23" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a28" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
                  <bond atomRefs2="a16 a32" order="S"/>
                  <bond atomRefs2="a16 a31" order="S"/>
               </bondArray>
               <formula concise="C 15 H 17 N 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">194.16719999999992</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C15H17N/c1-12-7-9-13(10-8-12)11-15(16)14-5-3-2-4-6-14/h2-10,15H,11,16H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,15,13,14,8,9,11,12,6,7,3,10,4,5,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3/rA:33NCCC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s2;s4;s4;s5;s5;;s6s10;s7s10;s8;s9;s13s14;s10;s2;s3;s3;s6;s7;s1;s1;s8;s9;s11;s12;s13;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14969.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=000191086.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000191086</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="33">14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="33">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="34">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="34">1 1 1 2 2 2 3 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 10 11 12 13 13 14 14 15 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="34">2 22 23 3 5 17 4 18 19 6 7 8 9 11 20 12 21 13 24 14 25 11 12 16 26 27 15 28 15 29 30 31 32 33</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="34">1.4994 1.0158 1.0148 1.5502 1.5186 1.1241 1.5021 1.1095 1.1099 1.4037 1.4027 1.4024 1.4027 1.3951 1.0904 1.3964 1.0882 1.3979 1.0889 1.397 1.0915 1.4043 1.4034 1.4948 1.088 1.0877 1.3982 1.0885 1.3988 1.0886 1.0878 1.0979 1.098 1.0998</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="34">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">2 2 22 1 1 1 3 3 5 2 2 2 4 4 18 3 3 6 2 2 8 4 4 11 4 4 12 5 5 13 5 5 14 11 11 12 6 6 10 7 7 10 8 8 15 9 9 15 13 13 14 10 10 10 31 31 32</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 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="57">22 23 23 3 5 17 5 17 17 4 18 19 18 19 19 6 7 7 8 9 9 11 20 20 12 21 21 13 24 24 14 25 25 12 16 16 10 26 26 10 27 27 15 28 28 15 29 29 14 30 30 31 32 33 32 33 33</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="57">111.0528 110.5828 107.4392 107.6955 109.8029 111.1248 110.8286 108.1349 109.2381 111.3801 109.611 109.6655 110.8189 110.8993 104.2285 120.3954 120.3997 119.2048 119.5702 120.8166 119.609 120.4374 119.7049 119.8563 120.4324 120.0157 119.5516 120.0845 120.2113 119.7011 120.1248 119.6125 120.2626 119.2641 120.3441 120.3877 120.3343 119.6832 119.9825 120.326 119.684 119.99 120.1902 119.813 119.9968 120.169 119.8501 119.9809 119.8212 120.0983 120.0804 112.2922 112.2359 110.6709 106.9146 107.2304 107.2061</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="81">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="81">22 22 22 23 23 23 1 1 1 5 5 5 17 17 17 1 1 3 3 17 17 2 2 18 18 19 19 3 3 7 7 3 3 6 6 2 2 9 9 2 2 8 8 4 4 20 20 4 4 21 21 5 5 24 24 5 5 25 25 12 12 16 16 11 11 16 16 11 11 11 12 12 12 8 8 28 28 9 9 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="81">1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="81">2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 4 4 4 4 4 4 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 11 11 11 11 12 12 12 12 16 16 16 16 16 16 15 15 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="81">3 5 17 3 5 17 4 18 19 4 18 19 4 18 19 8 9 8 9 8 9 6 7 6 7 6 7 11 20 11 20 12 21 12 21 13 24 13 24 14 25 14 25 10 26 10 26 10 27 10 27 15 28 15 28 15 29 15 29 6 26 6 26 7 27 7 27 31 32 33 31 32 33 14 30 14 30 13 30 13 30</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="81">-160.5069 -39.738 81.2299 80.3117 -158.9194 -37.9515 -161.1899 -38.1874 75.6673 78.6873 -158.3103 -44.4555 -41.0196 81.9828 -164.1624 135.7443 -45.0096 -105.3978 73.8483 13.6462 -167.1077 -82.9326 97.0062 154.7589 -25.3023 39.5023 -140.5588 -179.812 0.6246 0.2485 -179.3149 179.7953 -0.0167 -0.2651 179.9228 179.5502 0.1979 0.2949 -179.0573 -179.7011 0.4498 -0.4553 179.6956 -0.0029 179.9898 179.5598 -0.4474 0.0363 -179.885 179.8492 -0.0721 0.0382 -179.904 179.3937 -0.5485 0.2831 -179.8097 -179.8687 0.0385 -0.2265 179.7808 -179.4969 0.5104 0.2099 -179.8691 179.4799 -0.599 -151.034 -30.5488 89.1744 29.7039 150.1891 -90.0878 -0.2123 179.8668 179.7297 -0.1912 0.0516 179.9725 -179.8554 0.0655</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="81">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">182</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">198</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">33</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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= 8515 NPrTT= 43165 LenC2= 7847 LenP2D= 26160.</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= 194 RedAO= T EigKep= 7.48D-04 NBF= 194</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194</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 9 out of a maximum of 182</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="93">0.00149 0.00294 0.00326 0.00445 0.00833 0.01428 0.01500 0.01581 0.01924 0.02054 0.02071 0.02082 0.02088 0.02094 0.02095 0.02101 0.02108 0.02109 0.02113 0.02115 0.02118 0.02123 0.02142 0.02267 0.04120 0.05114 0.05295 0.05380 0.06023 0.07151 0.07245 0.09401 0.13040 0.15425 0.15811 0.15991 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16010 0.16030 0.16063 0.16184 0.16906 0.18628 0.21989 0.22007 0.22050 0.22227 0.22967 0.23517 0.24226 0.24800 0.24997 0.25148 0.28107 0.29868 0.31187 0.32338 0.32599 0.32672 0.33266 0.33708 0.33906 0.33928 0.34602 0.34775 0.34823 0.34972 0.34989 0.35000 0.35033 0.35057 0.35071 0.35494 0.41520 0.41555 0.41639 0.41774 0.44430 0.44976 0.45117 0.45162 0.45353 0.45416 0.45753 0.46077 0.46155 0.49318</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-3.24810612D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00068313 0.00000025</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000027 0.00000018</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 R32 R33 R34 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="172">2.79324 1.93585 1.93587 2.96494 2.89143 2.11155 2.87034 2.09674 2.08820 2.67910 2.68083 2.67570 2.68109 2.66841 2.07226 2.66895 2.07486 2.67213 2.07296 2.66851 2.07051 2.68089 2.68096 2.87195 2.07348 2.07376 2.67185 2.07127 2.67504 2.07193 2.07141 2.08724 2.08726 2.09325 1.99475 1.99562 1.96713 1.87920 1.91542 1.97466 1.95219 1.86235 1.88062 1.98429 1.87184 1.87645 1.91120 1.94514 1.87005 2.11871 2.10756 2.05677 2.10798 2.09955 2.07540 2.11237 2.08136 2.08945 2.11425 2.08285 2.08598 2.10629 2.08419 2.09268 2.10385 2.06705 2.11214 2.05598 2.11378 2.11333 2.11475 2.08565 2.08278 2.11223 2.08858 2.08234 2.09618 2.09177 2.09523 2.09831 2.09241 2.09246 2.08634 2.09816 2.09868 1.94664 1.94614 1.93954 1.88505 1.87184 1.87105 -3.05807 -0.92938 1.17158 0.92142 3.05011 -1.13211 -2.98172 -0.86641 1.13967 1.19574 -2.97213 -0.96605 -0.85679 1.25853 -3.01858 2.45984 -0.70641 -1.73884 1.37810 0.30272 -2.86353 -1.62575 1.49724 2.56426 -0.59594 0.49830 -2.66190 3.12477 -0.01456 0.00125 -3.13807 -3.12346 0.03359 0.00018 -3.12596 3.11423 -0.01920 -0.00304 -3.13647 -3.11605 0.04378 0.00135 -3.12201 -0.00442 3.13483 3.13490 -0.00904 0.00151 -3.13177 3.12762 -0.00567 0.00251 -3.14048 3.13590 -0.00709 0.00088 -3.13784 3.12376 -0.01496 0.00592 -3.13333 -3.12092 0.02301 -0.00448 3.12883 3.12237 -0.02750 -2.64976 -0.54070 1.54570 0.50707 2.61613 -1.58066 -0.00024 3.13757 -3.14044 -0.00262 -0.00144 -3.13925 3.13729 -0.00052</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="172">0.00007 0.00002 0.00004 -0.00005 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00001 0.00000 0.00001 0.00000 0.00003 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 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 0.00001 0.00000 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 -0.00001 -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 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="172">0.00023 0.00008 0.00010 -0.00007 -0.00007 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00002 0.00000 0.00002 0.00000 0.00000 0.00001 0.00002 0.00001 0.00001 0.00001 0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00025 -0.00025 -0.00016 -0.00007 -0.00018 -0.00001 0.00012 0.00007 0.00008 -0.00016 0.00001 0.00004 0.00007 -0.00001 0.00006 0.00001 0.00000 -0.00001 0.00008 -0.00007 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00003 0.00001 0.00000 0.00009 -0.00010 -0.00002 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00002 -0.00003 0.00004 0.00002 0.00001 0.00015 0.00015 0.00012 0.00090 0.00090 0.00087 0.00021 0.00021 0.00031 0.00040 0.00040 0.00050 0.00020 0.00020 0.00029 -0.00081 -0.00070 -0.00094 -0.00083 -0.00074 -0.00063 -0.00011 -0.00023 -0.00007 -0.00018 -0.00019 -0.00030 -0.00011 -0.00010 0.00000 0.00000 0.00009 0.00019 -0.00001 0.00009 0.00011 0.00011 0.00000 0.00000 -0.00012 0.00005 -0.00001 0.00016 -0.00002 0.00001 -0.00002 0.00000 0.00004 0.00006 -0.00006 -0.00004 -0.00002 0.00003 -0.00002 0.00003 0.00002 0.00000 -0.00014 -0.00016 0.00005 0.00002 0.00008 0.00006 -0.00006 -0.00007 -0.00009 -0.00011 -0.00013 -0.00010 -0.00013 -0.00010 -0.00007 -0.00009 0.00003 0.00002 -0.00001 -0.00002 -0.00004 -0.00002 -0.00001 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="172">0.00009 0.00000 0.00003 -0.00013 0.00003 0.00001 0.00004 0.00000 -0.00001 -0.00003 0.00000 -0.00004 0.00003 0.00002 0.00001 0.00002 -0.00001 0.00005 0.00000 -0.00003 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00000 -0.00003 0.00000 0.00003 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00004 -0.00009 -0.00007 0.00010 0.00003 -0.00003 -0.00006 0.00002 0.00005 0.00003 -0.00009 -0.00003 0.00000 0.00006 -0.00002 0.00000 0.00001 0.00005 -0.00005 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00003 -0.00003 0.00000 -0.00010 0.00010 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00002 -0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00067 -0.00069 -0.00058 -0.00050 -0.00052 -0.00040 -0.00015 -0.00015 -0.00011 -0.00021 -0.00021 -0.00017 -0.00019 -0.00018 -0.00015 0.00006 0.00018 0.00002 0.00014 -0.00005 0.00006 -0.00048 -0.00047 -0.00052 -0.00051 -0.00057 -0.00056 0.00008 0.00012 0.00006 0.00011 -0.00009 -0.00007 -0.00008 -0.00006 0.00003 0.00003 -0.00008 -0.00008 0.00003 0.00029 0.00014 0.00040 -0.00001 -0.00001 -0.00005 -0.00005 0.00004 -0.00003 0.00002 -0.00005 -0.00006 -0.00013 -0.00006 -0.00012 -0.00005 -0.00008 -0.00032 -0.00035 -0.00003 -0.00003 -0.00002 -0.00002 0.00002 0.00008 0.00000 0.00007 -0.00056 -0.00057 -0.00057 -0.00054 -0.00056 -0.00055 0.00015 0.00008 0.00022 0.00015 -0.00009 -0.00002 -0.00006 0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="172">0.00032 0.00009 0.00012 -0.00020 -0.00004 -0.00002 0.00003 0.00000 -0.00002 -0.00002 0.00002 -0.00005 0.00004 0.00001 0.00002 0.00001 0.00001 0.00005 0.00002 -0.00002 0.00000 0.00001 0.00001 0.00003 0.00001 0.00001 -0.00001 0.00000 0.00004 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00026 -0.00029 -0.00025 -0.00014 -0.00008 0.00002 0.00009 0.00001 0.00010 -0.00012 0.00004 -0.00005 0.00004 -0.00001 0.00012 -0.00001 0.00000 0.00000 0.00013 -0.00012 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00002 0.00000 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00004 0.00003 0.00003 0.00002 -0.00053 -0.00055 -0.00046 0.00040 0.00037 0.00046 0.00006 0.00006 0.00020 0.00019 0.00019 0.00033 0.00001 0.00001 0.00015 -0.00075 -0.00053 -0.00091 -0.00069 -0.00079 -0.00057 -0.00060 -0.00069 -0.00059 -0.00069 -0.00076 -0.00086 -0.00003 0.00002 0.00006 0.00011 0.00000 0.00012 -0.00009 0.00003 0.00014 0.00014 -0.00008 -0.00008 -0.00009 0.00034 0.00013 0.00056 -0.00002 0.00000 -0.00008 -0.00005 0.00009 0.00003 -0.00003 -0.00009 -0.00008 -0.00010 -0.00008 -0.00010 -0.00003 -0.00008 -0.00046 -0.00052 0.00001 -0.00001 0.00006 0.00004 -0.00004 0.00001 -0.00010 -0.00004 -0.00069 -0.00068 -0.00069 -0.00064 -0.00062 -0.00064 0.00018 0.00010 0.00020 0.00012 -0.00013 -0.00005 -0.00008 0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="172">2.79356 1.93594 1.93599 2.96474 2.89140 2.11153 2.87038 2.09674 2.08818 2.67908 2.68084 2.67564 2.68113 2.66842 2.07228 2.66896 2.07487 2.67218 2.07299 2.66849 2.07052 2.68090 2.68097 2.87199 2.07348 2.07377 2.67184 2.07127 2.67509 2.07193 2.07141 2.08724 2.08725 2.09325 1.99449 1.99533 1.96689 1.87906 1.91534 1.97468 1.95228 1.86236 1.88072 1.98418 1.87188 1.87640 1.91124 1.94513 1.87017 2.11870 2.10757 2.05677 2.10811 2.09943 2.07539 2.11237 2.08135 2.08946 2.11425 2.08287 2.08597 2.10631 2.08418 2.09267 2.10385 2.06704 2.11214 2.05597 2.11378 2.11333 2.11475 2.08565 2.08277 2.11224 2.08858 2.08234 2.09617 2.09177 2.09525 2.09831 2.09241 2.09247 2.08634 2.09816 2.09868 1.94662 1.94613 1.93950 1.88508 1.87187 1.87107 -3.05860 -0.92993 1.17112 0.92182 3.05049 -1.13165 -2.98166 -0.86634 1.13987 1.19593 -2.97194 -0.96572 -0.85678 1.25854 -3.01843 2.45909 -0.70694 -1.73975 1.37741 0.30193 -2.86410 -1.62635 1.49655 2.56366 -0.59663 0.49753 -2.66276 3.12473 -0.01454 0.00131 -3.13796 -3.12346 0.03371 0.00008 -3.12593 3.11437 -0.01906 -0.00312 -3.13655 -3.11613 0.04412 0.00148 -3.12146 -0.00444 3.13483 3.13482 -0.00909 0.00160 -3.13174 3.12758 -0.00576 0.00243 -3.14058 3.13582 -0.00719 0.00085 -3.13792 3.12330 -0.01548 0.00593 -3.13334 -3.12086 0.02305 -0.00453 3.12884 3.12227 -0.02754 -2.65045 -0.54137 1.54501 0.50643 2.61551 -1.58130 -0.00006 3.13767 -3.14023 -0.00250 -0.00157 -3.13929 3.13721 -0.00052</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">0.000066 0.000009 0.002774 0.000683</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">-6.562258e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="34">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="34">1 1 1 2 2 2 3 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 10 11 12 13 13 14 14 15 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="34">2 22 23 3 5 17 4 18 19 6 7 8 9 11 20 12 21 13 24 14 25 11 12 16 26 27 15 28 15 29 30 31 32 33</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="34">1.4781 1.0244 1.0244 1.569 1.5301 1.1174 1.5189 1.1095 1.105 1.4177 1.4186 1.4159 1.4188 1.4121 1.0966 1.4123 1.098 1.414 1.097 1.4121 1.0957 1.4187 1.4187 1.5198 1.0972 1.0974 1.4139 1.0961 1.4156 1.0964 1.0961 1.1045 1.1045 1.1077</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="34">-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</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">2 2 22 1 1 1 3 3 5 2 2 2 4 4 18 3 3 6 2 2 8 4 4 11 4 4 12 5 5 13 5 5 14 11 11 12 6 6 10 7 7 10 8 8 15 9 9 15 13 13 14 10 10 10 31 31 32</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 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="57">22 23 23 3 5 17 5 17 17 4 18 19 18 19 19 6 7 7 8 9 9 11 20 20 12 21 21 13 24 24 14 25 25 12 16 16 10 26 26 10 27 27 15 28 28 15 29 29 14 30 30 31 32 33 32 33 33</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="57">114.2908 114.3407 112.7084 107.6701 109.7455 113.1396 111.8524 106.705 107.7513 113.6917 107.2487 107.5129 109.5039 111.4485 107.146 121.3932 120.7546 117.844 120.7783 120.2954 118.9115 121.03 119.2529 119.7169 121.1378 119.3384 119.5179 120.6815 119.4151 119.9018 120.5416 118.4334 121.0166 117.7989 121.1109 121.0847 121.1664 119.4992 119.3343 121.022 119.667 119.3092 120.1024 119.8496 120.048 120.2241 119.8863 119.8893 119.5387 120.2155 120.2455 111.534 111.5057 111.1274 108.0053 107.2483 107.2033</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 =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="80">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="80">22 22 22 23 23 23 1 1 1 5 5 5 17 17 17 1 1 3 3 17 17 2 2 18 18 19 19 3 3 7 7 3 3 6 6 2 2 9 9 2 2 8 8 4 4 20 20 4 4 21 21 5 5 24 24 5 5 25 25 12 12 16 16 11 11 16 16 11 11 11 12 12 12 8 8 28 28 9 9 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="80">1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="80">2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 4 4 4 4 4 4 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 11 11 11 11 12 12 12 12 16 16 16 16 16 16 15 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="80">3 5 17 3 5 17 4 18 19 4 18 19 4 18 19 8 9 8 9 8 9 6 7 6 7 6 7 11 20 11 20 12 21 12 21 13 24 13 24 14 25 14 25 10 26 10 26 10 27 10 27 15 28 15 28 15 29 15 29 6 26 6 26 7 27 7 27 31 32 33 31 32 33 14 30 14 30 13 30 13</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="80">-175.2144 -53.2495 67.1264 52.7937 174.7587 -64.8654 -170.8401 -49.6414 65.2984 68.511 -170.2903 -55.3505 -49.0904 72.1082 -172.952 140.9384 -40.4743 -99.628 78.9593 17.3445 -164.0682 -93.1489 85.7854 146.9211 -34.1446 28.5502 -152.5155 179.036 -0.8339 0.0718 -179.7982 -178.9611 1.9248 0.01 -179.1041 178.4325 -1.0999 -0.174 -179.7065 -178.5363 2.5083 0.0772 -178.8782 -0.253 179.6126 179.6163 -0.5181 0.0868 -179.4373 179.1993 -0.3248 0.1436 -179.9364 179.6738 -0.4062 0.0503 -179.7853 178.9784 -0.8571 0.3392 -179.5267 -178.8158 1.3183 -0.2569 179.2689 178.8984 -1.5758 -151.8198 -30.9796 88.5623 29.053 149.8932 -90.5649 -0.0139 179.7695 -179.9337 -0.1503 -0.0822 -179.8656 179.7533</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="80">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="2.110265"
                                 y3="-2.683923"
                                 z3="-0.532802">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="1.142185"
                                 y3="-1.538914"
                                 z3="-0.532174">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.102769"
                                 y3="-1.801292"
                                 z3="0.587604">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.139634"
                                 y3="-0.981816"
                                 z3="0.384472">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.884824"
                                 y3="-0.237426"
                                 z3="-0.285428">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.189067"
                                 y3="0.352434"
                                 z3="0.817615">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.263864"
                                 y3="-1.540305"
                                 z3="-0.241466">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.581858"
                                 y3="0.890244"
                                 z3="-1.062146">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.858637"
                                 y3="-0.145193"
                                 z3="0.719991">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.470886"
                                 y3="0.551939"
                                 z3="0.01088">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.343862"
                                 y3="1.113141"
                                 z3="0.632913">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.420622"
                                 y3="-0.780458"
                                 z3="-0.426823">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.25219"
                                 y3="2.096256"
                                 z3="-0.837878">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.528601"
                                 y3="1.061035"
                                 z3="0.938651">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.227406"
                                 y3="2.183584"
                                 z3="0.160297">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.704412"
                                 y3="1.370171"
                                 z3="-0.197219">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.592994"
                                 y3="-1.472201"
                                 z3="-1.510678">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.140094"
                                 y3="-2.883232"
                                 z3="0.624165">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.558698"
                                 y3="-1.59046"
                                 z3="1.577277">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.316018"
                                 y3="0.798203"
                                 z3="1.295052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.23955"
                                 y3="-2.57306"
                                 z3="-0.583578">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.973928"
                                 y3="-2.431309"
                                 z3="-1.004124">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.71874"
                                 y3="-3.481852"
                                 z3="-1.022461">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.816779"
                                 y3="0.83382"
                                 z3="-1.834977">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.09093"
                                 y3="-1.021481"
                                 z3="1.327863">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.368777"
                                 y3="2.146095"
                                 z3="0.973551">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.286007"
                                 y3="-1.226363"
                                 z3="-0.912009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.012436"
                                 y3="2.969158"
                                 z3="-1.442277">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.285706"
                                 y3="1.126749"
                                 z3="1.718033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.74966"
                                 y3="3.122247"
                                 z3="0.332094">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-5.615165"
                                 y3="0.757125"
                                 z3="-0.200513">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.834592"
                                 y3="2.131478"
                                 z3="0.583219">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-4.662757"
                                 y3="1.896907"
                                 z3="-1.161826">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a22" order="S"/>
                           <bond atomRefs2="a1 a23" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                           <bond atomRefs2="a16 a31" order="S"/>
                        </bondArray>
                        <formula concise="C 15 H 17 N 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">194.16719999999992</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H17N/c1-12-7-9-13(10-8-12)11-15(16)14-5-3-2-4-6-14/h2-10,15H,11,16H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,15,13,14,8,9,11,12,6,7,3,10,4,5,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3/rA:33NCCC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s2;s4;s4;s5;s5;;s6s10;s7s10;s8;s9;s13s14;s10;s2;s3;s3;s6;s7;s1;s1;s8;s9;s11;s12;s13;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="561">0.000000 1.499408 0.000000 2.462598 1.550203 0.000000 3.781587 2.521368 1.502121 0.000000 2.469284 1.518640 2.526575 3.185942 0.000000 4.682807 3.291483 2.521960 1.403666 3.318651 0.000000 4.530535 3.418433 2.521195 1.402712 4.348682 2.420600 0.000000 3.651587 2.524875 3.486222 3.606082 1.402398 3.391278 4.622841 0.000000 2.928259 2.540981 3.217918 4.098620 1.402742 4.079347 5.395438 2.424522 0.000000 6.474229 5.093820 4.317559 2.815442 5.421672 2.428440 2.428593 5.176491 6.407159 0.000000 5.967900 4.532477 3.805519 2.429142 4.533119 1.395113 2.794944 4.281844 5.353222 1.404299 0.000000 5.850224 4.626615 3.805975 2.429331 5.335038 2.794979 1.396357 5.312220 6.414658 1.403350 2.422431 0.000000 4.792006 3.813139 4.673638 4.740584 2.426155 4.198074 5.828810 1.397893 2.796217 5.988230 4.924778 6.373794 0.000000 4.266329 3.823355 4.477999 5.125697 2.426185 4.772123 6.458506 2.796814 1.397015 7.079036 5.880647 7.317603 2.420116 0.000000 5.041926 4.322575 5.081849 5.398245 2.804013 4.826014 6.647015 2.423824 2.423314 6.895775 5.692824 7.302502 1.398222 1.398810 0.000000 7.936505 6.538935 5.812324 4.310203 6.783080 3.797806 3.798566 6.363617 7.767710 1.494789 2.515428 2.515162 7.023671 8.316746 7.981428 0.000000 2.174080 1.124069 2.179773 2.614206 2.166733 3.453402 3.126847 2.600034 3.445283 4.788257 4.461401 4.214542 3.992427 4.586315 4.805939 6.153598 0.000000 2.538191 2.188276 1.109465 2.161461 3.453685 3.406949 2.657662 4.477486 4.061826 4.823971 4.563734 4.035852 5.714534 5.395875 6.101463 6.292782 2.661951 0.000000 2.838213 2.189269 1.109853 2.162767 2.656874 2.721508 3.358154 3.763948 2.848413 4.825041 4.077516 4.528522 4.721521 4.032195 4.834588 6.294005 3.090409 1.751568 0.000000 4.620942 3.305636 2.726397 2.162398 2.900715 1.090353 3.409342 3.027670 3.361417 3.415104 2.156331 3.885304 3.581902 3.870038 3.970240 4.670334 3.721983 3.746198 2.559392 0.000000 4.351524 3.536698 2.730156 2.163098 4.749162 3.409600 1.088216 5.179446 5.795286 3.411039 3.883144 2.152423 6.484050 6.985370 7.284684 4.666250 3.177217 2.441836 3.669467 4.312150 0.000000 1.015811 2.091504 3.342764 4.577185 2.552605 5.329023 5.367495 3.601936 2.865692 7.173955 6.597113 6.629393 4.587743 4.034663 4.766274 8.605768 2.616359 3.542978 3.633730 5.151670 5.232333 0.000000 1.014765 2.085139 2.833364 4.049684 3.331231 5.151987 4.498966 4.374418 3.933039 6.653682 6.352870 5.836553 5.606597 5.268717 5.980983 8.091973 2.354646 2.554405 3.417850 5.275413 4.084921 1.636910 0.000000 3.967780 2.726362 3.650003 3.471317 2.165500 3.360267 4.203107 1.088943 3.414017 4.676614 4.019720 4.748090 2.156005 3.885694 3.407947 5.783898 2.339441 4.558449 4.193712 3.328901 4.744890 4.000584 4.483162 0.000000 2.680950 2.743188 3.175720 4.334655 2.161514 4.523977 5.604087 3.412350 1.091489 6.875138 5.880181 6.748135 3.887699 2.163311 3.413836 8.295374 3.807906 3.794842 2.607325 3.862593 5.871543 2.727539 3.668835 4.314796 0.000000 6.757218 5.307858 4.673260 3.411984 5.035804 2.152499 3.882888 4.618305 5.713156 2.163958 1.087956 3.410592 4.963577 5.996469 5.655091 2.725427 5.294860 5.512098 4.785022 2.476690 4.971094 7.308100 7.236411 4.444959 6.321983 0.000000 6.571193 5.450434 4.673407 3.411793 6.280904 3.882684 2.153427 6.239744 7.407988 2.162985 3.410570 1.087717 7.334392 8.350163 8.320394 2.725431 4.921737 4.721614 5.458963 4.973007 2.471729 7.359826 6.415327 5.579843 7.712211 4.313303 0.000000 5.726608 4.680634 5.524893 5.374268 3.411270 4.712110 6.329609 2.156799 3.884667 6.166152 5.169966 6.678988 1.088457 3.407126 2.159056 7.015909 4.663171 6.569173 5.658726 4.198537 7.037963 5.502862 6.471324 2.478604 4.976146 5.070373 7.586433 0.000000 4.931534 4.695840 5.229556 5.971494 3.411607 5.602094 7.338234 3.885373 2.156490 7.963008 6.717800 8.223463 3.407024 1.088560 2.159500 9.195089 5.551147 6.071590 4.614502 4.632787 7.846335 4.668049 5.944647 4.974248 2.488898 6.773143 9.269764 4.306946 0.000000 6.094856 5.410389 6.132400 6.383672 3.891831 5.683187 7.630913 3.409561 3.408893 7.671111 6.423240 8.198781 2.159608 2.159948 1.087820 8.649929 5.871056 7.161094 5.826004 4.781026 8.315384 5.764479 7.040851 4.305216 4.312304 6.228933 9.221179 2.487926 2.488008 0.000000 8.463657 7.144479 6.313588 4.836993 7.566120 4.559682 4.063383 7.249639 8.571279 2.164422 3.394521 2.689126 8.005922 9.219464 8.964153 1.097865 6.725152 6.626364 6.840196 5.506302 4.757273 9.196979 8.510622 6.636811 9.016400 3.721115 2.491408 8.038368 10.091813 9.673542 0.000000 8.524355 7.101953 6.312229 4.835785 7.177521 4.063224 4.557493 6.739341 8.024195 2.163841 2.691322 3.390998 7.227948 8.438909 8.073252 1.098007 6.843215 6.869302 6.627862 4.764645 5.498030 9.182139 8.776893 6.282482 8.562099 2.496561 3.716416 7.189307 9.245384 8.644887 1.764193 0.000000 8.200823 6.774856 6.280718 4.805255 6.942209 4.286036 4.291407 6.326020 8.017654 2.145865 3.035235 3.041613 6.925401 8.497590 8.005302 1.099842 6.252640 6.818649 6.850402 5.112489 5.117315 8.779367 8.347094 5.622153 8.650734 3.143926 3.155814 6.766578 9.431952 8.631455 1.769267 1.769105 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.9042849 0.3252975 0.2620228</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="52">-9.89894 -9.89858 -9.89656 -9.89651 -9.89479 -9.89097 -9.89024 -9.88915 -9.88770 -9.88630 -9.88182 -0.81308 -0.77733 -0.77447 -0.71492 -0.68617 -0.67433 -0.66861 -0.65250 -0.60196 -0.56129 -0.54469 -0.54194 -0.51783 -0.50413 -0.46400 -0.44197 -0.43276 -0.41627 -0.41082 -0.39698 -0.39393 -0.38227 -0.37184 -0.36965 -0.36734 -0.36354 -0.34931 -0.33753 -0.33208 -0.31979 -0.31506 -0.29873 -0.29572 -0.28871 -0.28515 -0.27899 -0.22622 -0.22088 -0.21493 -0.20125 -0.18064</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="137">-0.03562 -0.03106 -0.02439 -0.02025 0.07351 0.09472 0.09749 0.10068 0.10235 0.11432 0.11971 0.12369 0.13767 0.14087 0.14524 0.14882 0.15417 0.15665 0.16088 0.16602 0.17262 0.17431 0.17921 0.18677 0.19373 0.20387 0.20673 0.21450 0.22629 0.23812 0.24730 0.25444 0.27166 0.27364 0.28088 0.28989 0.29231 0.30124 0.30642 0.32229 0.33096 0.33535 0.34141 0.34828 0.35774 0.36357 0.36881 0.37551 0.37905 0.38291 0.38802 0.39650 0.40017 0.40669 0.40971 0.41506 0.42010 0.42372 0.43231 0.43806 0.44682 0.45184 0.46264 0.46850 0.48424 0.48890 0.49765 0.52082 0.52995 0.54502 0.56248 0.56393 0.59128 0.60482 0.62561 0.63522 0.65367 0.65928 0.66505 0.66885 0.68256 0.69169 0.70875 0.74036 0.75868 0.76854 0.78574 0.80465 0.81190 0.86246 0.90411 0.91632 0.92489 0.94435 0.94694 0.97161 0.98712 0.99102 1.00642 1.02998 1.03265 1.04080 1.06249 1.06824 1.09270 1.09642 1.11475 1.12984 1.16975 1.17893 1.19576 1.22852 1.25304 1.28451 1.31541 1.36162 1.36299 1.39876 1.47661 1.50803 1.53694 22.31235 22.36017 22.53716 22.55304 22.57006 22.59224 22.61696 22.64836 22.67439 22.68906 22.70103 22.71522 22.73505 22.80356 22.82194 31.49486</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="194">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="194">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
                     <array dataType="xsd:double" dictRef="cc:eigenvalues" size="194">-13.97094 -9.93036 -9.90483 -9.90135 -9.89915 -9.89894 -9.89858 -9.89656 -9.89651 -9.89479 -9.89097 -9.89024 -9.88915 -9.88770 -9.88630 -9.88182 -0.81308 -0.77733 -0.77447 -0.71492 -0.68617 -0.67433 -0.66861 -0.65250 -0.60196 -0.56129 -0.54469 -0.54194 -0.51783 -0.50413 -0.46400 -0.44197 -0.43276 -0.41627 -0.41082 -0.39698 -0.39393 -0.38227 -0.37184 -0.36965 -0.36734 -0.36354 -0.34931 -0.33753 -0.33208 -0.31979 -0.31506 -0.29873 -0.29572 -0.28871 -0.28515 -0.27899 -0.22622 -0.22088 -0.21493 -0.20125 -0.18064 -0.03562 -0.03106 -0.02439 -0.02025 0.07351 0.09472 0.09749 0.10068 0.10235 0.11432 0.11971 0.12369 0.13767 0.14087 0.14524 0.14882 0.15417 0.15665 0.16088 0.16602 0.17262 0.17431 0.17921 0.18677 0.19373 0.20387 0.20673 0.21450 0.22629 0.23812 0.24730 0.25444 0.27166 0.27364 0.28088 0.28989 0.29231 0.30124 0.30642 0.32229 0.33096 0.33535 0.34141 0.34828 0.35774 0.36357 0.36881 0.37551 0.37905 0.38291 0.38802 0.39650 0.40017 0.40669 0.40971 0.41506 0.42010 0.42372 0.43231 0.43806 0.44682 0.45184 0.46264 0.46850 0.48424 0.48890 0.49765 0.52082 0.52995 0.54502 0.56248 0.56393 0.59128 0.60482 0.62561 0.63522 0.65367 0.65928 0.66505 0.66885 0.68256 0.69169 0.70875 0.74036 0.75868 0.76854 0.78574 0.80465 0.81190 0.86246 0.90411 0.91632 0.92489 0.94435 0.94694 0.97161 0.98712 0.99102 1.00642 1.02998 1.03265 1.04080 1.06249 1.06824 1.09270 1.09642 1.11475 1.12984 1.16975 1.17893 1.19576 1.22852 1.25304 1.28451 1.31541 1.36162 1.36299 1.39876 1.47661 1.50803 1.53694 22.31235 22.36017 22.53716 22.55304 22.57006 22.59224 22.61696 22.64836 22.67439 22.68906 22.70103 22.71522 22.73505 22.80356 22.82194 31.49486</array>
                     <matrix cols="194"
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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">16  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </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="194">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="194">1   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="194">1.15943 0.83096 0.84258 0.82009 0.93946 0.93365 1.17869 0.17899 0.19732 0.52648 1.17439 0.81401 0.73039 0.63310 0.84933 0.82537 0.90507 0.05948 0.05814 0.19571 1.17427 0.81406 0.72333 0.70049 0.87882 0.90985 0.89076 0.10952 0.23751 0.17396 1.17436 0.81394 0.75532 0.37743 0.89768 0.90614 0.79902 -0.12624 -0.21546 0.10705 1.17438 0.81392 0.75770 0.38011 0.83921 0.90539 0.85531 0.02288 -0.11420 -0.08570 1.17436 0.81397 0.75409 0.53027 0.92193 0.91062 0.79751 0.16055 0.06499 0.24581 1.17436 0.81399 0.75146 0.53999 0.90619 0.92311 0.80048 0.07697 0.22977 0.23049 1.17436 0.81399 0.75327 0.53469 0.85447 0.91385 0.86161 0.20870 0.07925 0.24159 1.17434 0.81400 0.75012 0.54488 0.84421 0.93295 0.85731 0.14390 0.15214 0.18866 1.17438 0.81404 0.75869 0.36410 0.89488 0.90405 0.79567 -0.12446 -0.16102 0.11994 1.17436 0.81401 0.75109 0.53929 0.90546 0.92372 0.80206 0.06852 0.22287 0.21716 1.17436 0.81403 0.75167 0.53054 0.91830 0.90838 0.80376 0.20311 0.06483 0.23582 1.17438 0.81411 0.75515 0.51254 0.84133 0.92599 0.85567 0.10191 0.12753 0.12988 1.17438 0.81410 0.75468 0.51606 0.85168 0.91045 0.86053 0.20379 -0.02747 0.17872 1.17439 0.81414 0.75511 0.52149 0.84650 0.92571 0.84969 0.14875 0.12014 0.09228 1.17416 0.81430 0.72493 0.71987 0.89898 0.92141 0.92849 0.18007 0.22277 0.23756 0.51435 0.26343 0.51230 0.26628 0.51142 0.25104 0.51835 0.22768 0.52116 0.24357 0.50827 0.21855 0.51274 0.22546 0.51920 0.23194 0.51510 0.20713 0.52075 0.24303 0.52097 0.24653 0.51996 0.25055 0.51979 0.25190 0.51985 0.24921 0.51323 0.26236 0.51305 0.26163 0.51053 0.25621</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.2182 0.2687 -1.4951</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.5346</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-90.6406 -87.4447 -94.3593</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">0.6959 2.8456 5.4040</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">0.1743 3.3701 -3.5444 0.6959 2.8456 5.4040</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-15.0043 6.9615 -1.9162 2.4572 15.0594 -0.3569 12.5630 -0.5499 -19.6626 6.2334</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3943.4248 -1283.5100 -381.7807 -28.6339 82.4993 7.6837 32.0973 -6.4474 -24.2215 -861.2045 -743.0335 -272.7113 54.9573 -39.2185 -29.9792</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="2.241036"
                                 y3="-2.721135"
                                 z3="-0.359324">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="1.220676"
                                 y3="-1.66181"
                                 z3="-0.506067">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.111497"
                                 y3="-1.916042"
                                 z3="0.574108">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.116489"
                                 y3="-1.037964"
                                 z3="0.406325">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.873872"
                                 y3="-0.28825"
                                 z3="-0.339293">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.239715"
                                 y3="0.197836"
                                 z3="1.090092">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.170249"
                                 y3="-1.422696"
                                 z3="-0.462058">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.481874"
                                 y3="0.803813"
                                 z3="-1.150812">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.864381"
                                 y3="-0.082802"
                                 z3="0.655488">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.428241"
                                 y3="0.635519"
                                 z3="0.041872">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.375692"
                                 y3="1.017644"
                                 z3="0.912921">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.305783"
                                 y3="-0.602113"
                                 z3="-0.640764">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.063427"
                                 y3="2.080363"
                                 z3="-0.97278">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.44849"
                                 y3="1.190335"
                                 z3="0.834382">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.049502"
                                 y3="2.278039"
                                 z3="0.021022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.637908"
                                 y3="1.531205"
                                 z3="-0.168278">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.710661"
                                 y3="-1.678072"
                                 z3="-1.500133">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.182977"
                                 y3="-2.983122"
                                 z3="0.498462">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.575889"
                                 y3="-1.775846"
                                 z3="1.566966">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.437111"
                                 y3="0.519428"
                                 z3="1.764572">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.107091"
                                 y3="-2.381916"
                                 z3="-0.992574">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.056699"
                                 y3="-2.60789"
                                 z3="-0.968654">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.865472"
                                 y3="-3.674109"
                                 z3="-0.374312">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.71325"
                                 y3="0.655396"
                                 z3="-1.919266">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.175268"
                                 y3="-0.937503"
                                 z3="1.266491">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.447983"
                                 y3="1.966234"
                                 z3="1.459618">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.111084"
                                 y3="-0.927686"
                                 z3="-1.3114">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.749034"
                                 y3="2.916466"
                                 z3="-1.607959">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.215578"
                                 y3="1.336207"
                                 z3="1.604074">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.504261"
                                 y3="3.265931"
                                 z3="0.158113">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-5.53655"
                                 y3="0.94429"
                                 z3="-0.428937">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.866504"
                                 y3="2.121836"
                                 z3="0.736643">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-4.464193"
                                 y3="2.249714"
                                 z3="-0.993241">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a23" order="S"/>
                           <bond atomRefs2="a1 a22" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                           <bond atomRefs2="a16 a31" order="S"/>
                        </bondArray>
                        <formula concise="C 15 H 17 N 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">194.16719999999992</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H17N/c1-12-7-9-13(10-8-12)11-15(16)14-5-3-2-4-6-14/h2-10,15H,11,16H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,15,13,14,8,9,11,12,6,7,3,10,4,5,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3/rA:33NCCC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s2;s4;s4;s5;s5;;s6s10;s7s10;s8;s9;s13s14;s10;s2;s3;s3;s6;s7;s1;s1;s8;s9;s11;s12;s13;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="561">0.000000 1.478119 0.000000 2.460570 1.568977 0.000000 3.833048 2.585340 1.518921 0.000000 2.460517 1.530081 2.567095 3.171794 0.000000 4.768314 3.472684 2.561345 1.417717 3.460325 0.000000 4.599558 3.399630 2.554094 1.418633 4.202018 2.429236 0.000000 3.691617 2.561878 3.500127 3.545181 1.415918 3.577137 4.332405 0.000000 2.894685 2.558172 3.308438 4.101432 1.418769 4.136574 5.328389 2.441338 0.000000 6.600666 5.214441 4.395849 2.877077 5.395465 2.465762 2.464294 5.055695 6.363145 0.000000 6.075463 4.703920 3.861012 2.463281 4.618679 1.412062 2.808565 4.380130 5.360561 1.418664 0.000000 5.944465 4.650799 3.857476 2.465638 5.197906 2.811480 1.412349 5.015819 6.326206 1.418705 2.429531 0.000000 4.843785 3.864183 4.708943 4.662377 2.459179 4.325517 5.518721 1.414030 2.823485 5.768494 4.938727 6.011184 0.000000 4.264092 3.859365 4.566492 5.097802 2.458282 4.798928 6.330792 2.820988 1.412114 6.944446 5.827271 7.142068 2.444664 0.000000 5.078388 4.375482 5.150543 5.338522 2.845658 4.885442 6.416745 2.450305 2.451610 6.682774 5.640639 7.008772 1.413881 1.415573 0.000000 8.089423 6.680753 5.915361 4.396725 6.763353 3.861229 3.860205 6.240690 7.718028 1.519773 2.559367 2.559071 6.771757 8.155450 7.725922 0.000000 2.175194 1.117383 2.172119 2.717131 2.152258 3.745966 3.072859 2.622317 3.439491 4.986081 4.755554 4.245942 4.029133 4.601459 4.840961 6.378126 0.000000 2.584622 2.173749 1.109548 2.159531 3.492105 3.403706 2.703105 4.453393 4.209858 4.882088 4.581037 4.088882 5.731471 5.542395 6.193278 6.377311 2.548749 0.000000 2.716041 2.173987 1.105026 2.180757 2.744363 2.723829 3.432627 3.855096 2.989044 4.916671 4.116211 4.617261 4.851126 4.193656 4.994266 6.413372 3.071614 1.781879 0.000000 4.710059 3.558351 2.765807 2.175284 3.227884 1.096594 3.425419 3.501834 3.534487 3.453699 2.175230 3.908040 4.022723 4.051329 4.276582 4.733529 4.099352 3.733025 2.516645 0.000000 4.407071 3.439371 2.755660 2.178168 4.545138 3.427092 1.097970 4.801518 5.719927 3.452598 3.906413 2.174472 6.107827 6.852972 7.023746 4.732548 2.948345 2.507359 3.757252 4.336875 0.000000 1.024409 2.116609 3.396025 4.665912 2.678788 5.528988 5.383522 3.762043 3.008470 7.320883 6.796741 6.679209 4.792319 4.222671 4.985159 8.773807 2.578939 3.576134 3.643636 5.427463 5.168788 0.000000 1.024418 2.117184 2.658332 4.055952 3.386051 5.174807 4.622078 4.560908 3.867272 6.838824 6.454223 6.020801 5.788895 5.256397 6.081635 8.332569 2.566169 2.331382 3.005825 5.240465 4.222946 1.705605 0.000000 4.021009 2.761170 3.631984 3.409367 2.175736 3.616583 3.841418 1.096965 3.435355 4.582402 4.206432 4.400968 2.179300 3.917943 3.443220 5.698060 2.370813 4.459534 4.252484 3.861668 4.247157 4.128493 4.739105 0.000000 2.587936 2.736241 3.289928 4.378260 2.166496 4.562037 5.638958 3.426823 1.095668 6.897857 5.895826 6.764180 3.918933 2.188393 3.450611 8.318582 3.778483 4.006525 2.747704 3.926833 5.923936 2.792870 3.449176 4.329886 0.000000 6.875091 5.521384 4.733617 3.450726 5.195884 2.173406 3.905743 4.858945 5.750338 2.177547 1.097236 3.426928 5.126637 5.980078 5.691144 2.763163 5.658456 5.527223 4.812327 2.495967 5.003585 7.557820 7.333667 4.809215 6.331662 0.000000 6.668758 5.441982 4.728866 3.454033 6.097014 3.908801 2.175605 5.857052 7.296547 2.177437 3.426879 1.097388 6.876599 8.138646 7.957765 2.762321 4.883434 4.788574 5.565257 5.005379 2.496482 7.370053 6.643810 5.113692 7.728942 4.338112 0.000000 5.795145 4.738559 5.549421 5.282621 3.448957 4.858297 5.958372 2.177995 3.919541 5.893118 5.193624 6.234344 1.096068 3.439871 2.179997 6.692134 4.711648 6.555518 5.785690 4.679635 6.581888 5.712899 6.706052 2.506432 5.014946 5.284687 7.014730 0.000000 4.920953 4.733946 5.336800 5.958374 3.449510 5.596452 7.256668 3.917394 2.176955 7.833225 6.635059 8.085002 3.438851 1.096416 2.180100 9.031249 5.568341 6.263087 4.788902 4.726563 7.780948 4.849518 5.877098 5.014352 2.523086 6.694837 9.108156 4.347208 0.000000 6.140720 5.471612 6.207797 6.319530 3.941799 5.726002 7.387009 3.444613 3.445409 7.415670 6.340219 7.872526 2.181855 2.183701 1.096143 8.331310 5.915839 7.263761 5.998312 5.065412 8.044223 5.997640 7.150753 4.349729 4.359541 6.229955 8.816994 2.514350 2.514083 0.000000 8.598315 7.242776 6.409995 4.915682 7.512759 4.618164 4.115301 7.056849 8.532675 2.182193 3.434674 2.722601 7.703641 9.076754 8.700669 1.104522 6.859438 6.704131 6.981739 5.567429 4.810667 9.314140 8.724823 6.431527 9.072563 3.761683 2.512964 7.639326 9.969490 9.352588 0.000000 8.670215 7.274205 6.411815 4.914881 7.238703 4.120716 4.611983 6.752894 8.039502 2.181844 2.730285 3.428265 7.137772 8.367578 7.949821 1.104528 7.109658 6.932009 6.745443 4.821190 5.557727 9.383789 8.952469 6.351216 8.620347 2.529061 3.750296 7.063563 9.157175 8.468373 1.787220 0.000000 8.370859 6.917738 6.383341 4.896401 6.858570 4.352901 4.362446 6.121371 7.865554 2.179514 3.084362 3.098237 6.529849 8.189814 7.581896 1.107698 6.516408 6.923624 6.939901 5.178496 5.196915 8.953254 8.691342 5.495934 8.580566 3.187786 3.212753 6.279063 9.105985 8.115083 1.781157 1.780647 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8442341 0.3324204 0.2664481</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= 191 192 192 192 192 MxSgAt= 33 MxSgA2= 33.</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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= 8515 NPrTT= 43165 LenC2= 7855 LenP2D= 26114.</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= 194 RedAO= T EigKep= 8.19D-04 NBF= 194</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194</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= 191 191 191 192 192 MxSgAt= 33 MxSgA2= 33.</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">-635.366654382707</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-635.475367293895</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.108712911188</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-635.658162789282</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.182795495387</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-635.659408754581</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001245965299</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-635.663342476741</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003933722160</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-635.663565850937</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000223374196</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-635.663580921306</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000015070369</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-635.663574813034</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000006108272</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-635.663574682257</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000130777</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-635.663575322621</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000640363</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-635.663575476856</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000154235</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-635.663575483912</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000007056</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-635.663575484564</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000652</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-635.663575484602</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000039</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-635.663575484605</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000003</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-635.663575485</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">15</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.329098423624e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.512793735547e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.225988851257e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=182739262.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      133852 IEndB=      133852 NGot=   939524096 MDV=   760492175</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   760492175 LenY=   760454098</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=  18915 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">-8.58269057e-02 1.05719529e-01 -5.88212276e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="33">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="33">7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002678433 0.009531327 0.001633546</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005663037 -0.010572172 -0.001448906</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000305620 -0.007336069 0.008102715</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005255003 -0.006793663 0.006340827</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007869549 -0.009763827 -0.008752840</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005309749 0.003595065 0.002817561</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000090773 -0.003812938 -0.002809489</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002449300 0.000695535 -0.003968356</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002618778 -0.007722502 0.006284407</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006272329 0.003464212 0.000715899</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000142129 0.003582195 0.000781700</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002841180 -0.001822150 -0.002463665</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002440379 0.008625855 -0.005634201</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006458958 -0.000170602 0.007075905</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004950968 0.009440859 0.001385945</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009503050 0.006095064 -0.001291541</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002054211 0.001931761 0.005651862</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000159998 0.001211814 -0.004540419</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001912048 0.001292998 -0.003961310</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002798992 0.000644593 0.002540663</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001078746 -0.006133615 -0.000864499</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012318823 0.004836915 -0.003070683</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007502489 -0.013300908 -0.000622259</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003245921 -0.001538302 -0.003473614</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000109015 -0.003020253 0.000668439</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001257777 0.005598937 0.001948063</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005752292 -0.001681167 -0.002208315</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001018312 0.004287986 -0.002813448</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003628670 0.000425644 0.003664329</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002707655 0.004881902 0.000810827</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003244463 -0.003206032 -0.000929297</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000572053 0.003535320 0.002860118</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001128517 0.003196217 -0.004429962</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.013300908</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.004790953</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">-635.671881765756</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-635.671928348296</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000046582540</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-635.671928205723</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000142573</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-635.671928561825</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000356102</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-635.671928588879</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000027054</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-635.671928595892</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000007014</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-635.671928595932</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000039</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-635.671928595970</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">-635.671928595972</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000002</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-635.671928596</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">6.322126618501e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.497494638945e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.218820005438e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=182739262.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      133852 IEndB=      133852 NGot=   939524096 MDV=   760492175</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   760492175 LenY=   760454098</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=  18915 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="194">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194</array>
                     <array dataType="xsd:string" dictRef="x:label" size="194">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
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                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">6.322126618501D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT2008S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-10-23T02:57:17.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="33">N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="33">-0.607653 -0.245005 -0.612563 0.510754 0.451006 -0.374091 -0.446812 -0.435789 -0.402521 0.459728 -0.418527 -0.404797 -0.238495 -0.236944 -0.248207 -0.822544 0.222219 0.221420 0.237535 0.253969 0.235269 0.273181 0.261796 0.248857 0.277766 0.236217 0.232503 0.229484 0.228309 0.230935 0.224414 0.225320 0.233264</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="194">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="194">1   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="194">1.15929 0.83117 0.82683 0.80468 0.96337 0.92660 1.19032 0.21798 0.18361 0.52905 1.17440 0.81405 0.73025 0.62192 0.83922 0.83005 0.90763 0.05063 0.06229 0.18063 1.17429 0.81409 0.72379 0.69840 0.87305 0.89917 0.89627 0.12060 0.20776 0.19780 1.17440 0.81399 0.75428 0.40138 0.87567 0.87837 0.82712 -0.09329 -0.14194 -0.00089 1.17441 0.81394 0.75699 0.39923 0.83480 0.89832 0.84728 0.02463 -0.14461 -0.07384 1.17440 0.81401 0.75379 0.55058 0.89644 0.87978 0.83295 0.16667 0.08731 0.23622 1.17439 0.81402 0.75036 0.55622 0.88531 0.89689 0.82877 0.08609 0.22415 0.20510 1.17440 0.81403 0.75255 0.55823 0.84449 0.90849 0.85826 0.21676 0.07507 0.23551 1.17438 0.81402 0.75071 0.55777 0.83597 0.92980 0.84812 0.15717 0.12935 0.19735 1.17443 0.81407 0.75745 0.39406 0.87089 0.87470 0.82370 -0.08084 -0.09319 0.02914 1.17440 0.81405 0.75102 0.55055 0.88265 0.89511 0.83284 0.08739 0.21707 0.18697 1.17440 0.81406 0.75098 0.54573 0.89567 0.88261 0.83236 0.19743 0.08186 0.21684 1.17442 0.81415 0.75536 0.51984 0.83378 0.91864 0.85113 0.11693 0.10551 0.13697 1.17442 0.81414 0.75433 0.52617 0.84425 0.90592 0.85368 0.20774 -0.02427 0.17603 1.17442 0.81418 0.75488 0.53361 0.83656 0.92241 0.84273 0.14467 0.12511 0.09587 1.17420 0.81433 0.72370 0.72843 0.89061 0.91159 0.92678 0.18273 0.21443 0.24151 0.51738 0.26494 0.51334 0.28980 0.51191 0.24977 0.51570 0.24260 0.51684 0.25734 0.50075 0.22345 0.50344 0.23111 0.51573 0.24756 0.51186 0.21212 0.51650 0.25642 0.51673 0.25846 0.51644 0.26054 0.51645 0.26212 0.51624 0.25893 0.51035 0.26699 0.51012 0.26563 0.50726 0.25961</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="33">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="33">N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="33">-0.632913 -0.211057 -0.605222 0.510905 0.468836 -0.392158 -0.421292 -0.437796 -0.394642 0.435590 -0.392037 -0.391926 -0.226726 -0.232422 -0.244422 -0.808300 0.217680 0.196860 0.238312 0.241693 0.225822 0.275808 0.265454 0.236708 0.276025 0.227081 0.224817 0.223019 0.221438 0.224832 0.222657 0.224243 0.233137</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">-1.61564470e-01 -1.54111886e-01 -4.33789985e-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">-0.4107 -0.3917 -1.1026</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.2401</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-92.0132 -84.5841 -94.3719</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-2.3056 3.4728 4.7095</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-1.6901 5.7390 -4.0488 -2.3056 3.4728 4.7095</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-15.1603 -10.0813 3.0674 13.2086 15.4496 -2.9136 6.4996 3.3841 -13.2935 3.5158</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3845.4472 -1272.4115 -437.6146 -14.6044 102.1483 13.4036 14.3844 13.3829 -12.9493 -838.2643 -726.1889 -300.5971 65.9348 -25.3162 -6.1424</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">-635.6719286</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">3.276E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.694E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-1.2565764,4.2667801,-3.0102038,-1.7141281,2.5819064,3.5013814</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C15H17N1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.1615645 -0.1541119 -0.43379</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="2.24103569"
                        y3="-2.72113496"
                        z3="-0.35932442">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000039998 -0.000012758 0.000048448</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000066316 0.000052508 0.000022645</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000040693 -0.000025009 -0.000019491</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000012391 0.000009504 0.000007710</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000034356 0.000018169 -0.000037796</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000004195 -0.000007929 -0.000000145</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000013184 -0.000000196 -0.000008742</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000012432 -0.000038804 0.000014924</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000000104 0.000016531 0.000037879</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000005124 -0.000003517 -0.000000075</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000001875 0.000008847 0.000000150</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000012599 0.000000303 0.000007836</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000014404 0.000024379 0.000002338</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000009090 -0.000032243 -0.000000240</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000009751 0.000011171 -0.000015690</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000014175 0.000012033 -0.000000616</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000006900 -0.000000777 0.000002287</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000005315 -0.000002403 -0.000006002</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000005990 0.000011831 -0.000005457</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000005988 0.000004006 -0.000000343</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000004341 -0.000001167 -0.000000041</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000012518 -0.000006547 -0.000020010</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000019233 -0.000036770 -0.000007314</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000006466 0.000001289 -0.000004829</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000011586 -0.000013092 -0.000018744</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000001399 0.000002534 0.000000803</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000001167 0.000002260 0.000000126</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000004864 -0.000002625 -0.000007262</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000000404 0.000000349 0.000003796</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000001125 -0.000000836 0.000001119</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000003657 0.000003843 -0.000001751</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000000291 -0.000000786 0.000001729</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">0.000005685 0.000005902 0.000002756</array>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a2"
                        x3="1.22067593"
                        y3="-1.66181035"
                        z3="-0.50606741"/>
                  <atom elementType="C"
                        id="a3"
                        x3="0.11149698"
                        y3="-1.91604168"
                        z3="0.57410765"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.11648896"
                        y3="-1.03796404"
                        z3="0.40632525"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.87387231"
                        y3="-0.28824956"
                        z3="-0.33929325"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.23971467"
                        y3="0.19783553"
                        z3="1.0900925"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.17024909"
                        y3="-1.42269647"
                        z3="-0.46205798"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.48187436"
                        y3="0.80381269"
                        z3="-1.15081168"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.86438118"
                        y3="-0.08280223"
                        z3="0.65548806"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.42824147"
                        y3="0.63551948"
                        z3="0.04187191"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.37569189"
                        y3="1.01764354"
                        z3="0.91292145"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.30578301"
                        y3="-0.60211325"
                        z3="-0.64076426"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.0634274"
                        y3="2.08036302"
                        z3="-0.97277961"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.44849027"
                        y3="1.19033542"
                        z3="0.83438189"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.04950209"
                        y3="2.27803923"
                        z3="0.02102177"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-4.63790811"
                        y3="1.53120488"
                        z3="-0.16827811"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.71066133"
                        y3="-1.67807228"
                        z3="-1.50013261"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.18297699"
                        y3="-2.98312191"
                        z3="0.4984617"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.57588926"
                        y3="-1.77584612"
                        z3="1.56696568"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.43711073"
                        y3="0.51942789"
                        z3="1.76457211"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.10709084"
                        y3="-2.38191577"
                        z3="-0.9925736"/>
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                        x3="3.05669942"
                        y3="-2.60788973"
                        z3="-0.96865416"/>
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                        x3="1.86547247"
                        y3="-3.67410936"
                        z3="-0.37431183"/>
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                        x3="0.71324961"
                        y3="0.65539627"
                        z3="-1.91926587"/>
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                        id="a25"
                        x3="3.17526831"
                        y3="-0.93750257"
                        z3="1.26649082"/>
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                        z3="1.45961825"/>
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                        x3="-4.11108435"
                        y3="-0.92768601"
                        z3="-1.31139974"/>
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                        id="a28"
                        x3="1.74903375"
                        y3="2.91646642"
                        z3="-1.6079589"/>
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                        id="a29"
                        x3="4.21557759"
                        y3="1.33620694"
                        z3="1.60407438"/>
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                        id="a30"
                        x3="3.50426085"
                        y3="3.26593139"
                        z3="0.15811288"/>
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                        id="a31"
                        x3="-5.53654999"
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                        z3="-0.42893695"/>
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                        x3="-4.86650356"
                        y3="2.12183635"
                        z3="0.73664268"/>
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                        id="a33"
                        x3="-4.46419327"
                        y3="2.24971437"
                        z3="-0.9932406"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a23" order="S"/>
                  <bond atomRefs2="a1 a22" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a28" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
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                  <bond atomRefs2="a15 a30" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
                  <bond atomRefs2="a16 a32" order="S"/>
                  <bond atomRefs2="a16 a31" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">194.16719999999992</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C15H17N/c1-12-7-9-13(10-8-12)11-15(16)14-5-3-2-4-6-14/h2-10,15H,11,16H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,15,13,14,8,9,11,12,6,7,3,10,4,5,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3/rA:33NCCC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s2;s4;s4;s5;s5;;s6s10;s7s10;s8;s9;s13s14;s10;s2;s3;s3;s6;s7;s1;s1;s8;s9;s11;s12;s13;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2031</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000191086</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">23-Oct-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">93</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C15H17N)]</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="2.24104"
                        y3="-2.72114"
                        z3="-0.35932"/>
                  <atom elementType="C"
                        id="a2"
                        x3="1.22068"
                        y3="-1.66181"
                        z3="-0.50607"/>
                  <atom elementType="C"
                        id="a3"
                        x3="0.1115"
                        y3="-1.91604"
                        z3="0.57411"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.11649"
                        y3="-1.03796"
                        z3="0.40633"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.87387"
                        y3="-0.28825"
                        z3="-0.33929"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.23972"
                        y3="0.19784"
                        z3="1.09009"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.17025"
                        y3="-1.4227"
                        z3="-0.46206"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.48187"
                        y3="0.80381"
                        z3="-1.15081"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.86438"
                        y3="-0.0828"
                        z3="0.65549"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.42824"
                        y3="0.63552"
                        z3="0.04187"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.37569"
                        y3="1.01764"
                        z3="0.91292"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.30578"
                        y3="-0.60211"
                        z3="-0.64076"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.06343"
                        y3="2.08036"
                        z3="-0.97278"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.44849"
                        y3="1.19034"
                        z3="0.83438"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.0495"
                        y3="2.27804"
                        z3="0.02102"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-4.63791"
                        y3="1.53121"
                        z3="-0.16828"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.71066"
                        y3="-1.67807"
                        z3="-1.50013"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.18298"
                        y3="-2.98312"
                        z3="0.49846"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.57589"
                        y3="-1.77585"
                        z3="1.56697"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.43711"
                        y3="0.51943"
                        z3="1.76457"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.10709"
                        y3="-2.38192"
                        z3="-0.99257"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.0567"
                        y3="-2.60789"
                        z3="-0.96865"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.86547"
                        y3="-3.67411"
                        z3="-0.37431"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.71325"
                        y3="0.6554"
                        z3="-1.91927"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.17527"
                        y3="-0.9375"
                        z3="1.26649"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.44798"
                        y3="1.96623"
                        z3="1.45962"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-4.11108"
                        y3="-0.92769"
                        z3="-1.3114"/>
                  <atom elementType="H"
                        id="a28"
                        x3="1.74903"
                        y3="2.91647"
                        z3="-1.60796"/>
                  <atom elementType="H"
                        id="a29"
                        x3="4.21558"
                        y3="1.33621"
                        z3="1.60407"/>
                  <atom elementType="H"
                        id="a30"
                        x3="3.50426"
                        y3="3.26593"
                        z3="0.15811"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-5.53655"
                        y3="0.94429"
                        z3="-0.42894"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-4.8665"
                        y3="2.12184"
                        z3="0.73664"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-4.46419"
                        y3="2.24971"
                        z3="-0.99324"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a23" order="S"/>
                  <bond atomRefs2="a1 a22" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a28" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
                  <bond atomRefs2="a16 a32" order="S"/>
                  <bond atomRefs2="a16 a31" order="S"/>
               </bondArray>
               <formula concise="C 15 H 17 N 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">194.16719999999992</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C15H17N/c1-12-7-9-13(10-8-12)11-15(16)14-5-3-2-4-6-14/h2-10,15H,11,16H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,15,13,14,8,9,11,12,6,7,3,10,4,5,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3/rA:33NCCC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s2;s4;s4;s5;s5;;s6s10;s7s10;s8;s9;s13s14;s10;s2;s3;s3;s6;s7;s1;s1;s8;s9;s11;s12;s13;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16351.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=000191086-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000191086</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="33">14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="33">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000100 0.000030 0.080515 0.029539</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-6.338764e-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">1010.7900676215</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">194</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">452</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">194</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">57</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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="2.241036"
                                 y3="-2.721135"
                                 z3="-0.359324">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="1.220676"
                                 y3="-1.66181"
                                 z3="-0.506067">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.111497"
                                 y3="-1.916042"
                                 z3="0.574108">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.116489"
                                 y3="-1.037964"
                                 z3="0.406325">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.873872"
                                 y3="-0.28825"
                                 z3="-0.339293">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.239715"
                                 y3="0.197836"
                                 z3="1.090092">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.170249"
                                 y3="-1.422696"
                                 z3="-0.462058">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.481874"
                                 y3="0.803813"
                                 z3="-1.150812">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.864381"
                                 y3="-0.082802"
                                 z3="0.655488">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.428241"
                                 y3="0.635519"
                                 z3="0.041872">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.375692"
                                 y3="1.017644"
                                 z3="0.912921">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.305783"
                                 y3="-0.602113"
                                 z3="-0.640764">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.063427"
                                 y3="2.080363"
                                 z3="-0.97278">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.44849"
                                 y3="1.190335"
                                 z3="0.834382">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.049502"
                                 y3="2.278039"
                                 z3="0.021022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.637908"
                                 y3="1.531205"
                                 z3="-0.168278">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.710661"
                                 y3="-1.678072"
                                 z3="-1.500133">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.182977"
                                 y3="-2.983122"
                                 z3="0.498462">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.575889"
                                 y3="-1.775846"
                                 z3="1.566966">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.437111"
                                 y3="0.519428"
                                 z3="1.764572">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.107091"
                                 y3="-2.381916"
                                 z3="-0.992574">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.056699"
                                 y3="-2.60789"
                                 z3="-0.968654">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.865472"
                                 y3="-3.674109"
                                 z3="-0.374312">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.71325"
                                 y3="0.655396"
                                 z3="-1.919266">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.175268"
                                 y3="-0.937503"
                                 z3="1.266491">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.447983"
                                 y3="1.966234"
                                 z3="1.459618">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.111084"
                                 y3="-0.927686"
                                 z3="-1.3114">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.749034"
                                 y3="2.916466"
                                 z3="-1.607959">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.215578"
                                 y3="1.336207"
                                 z3="1.604074">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.504261"
                                 y3="3.265931"
                                 z3="0.158113">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-5.53655"
                                 y3="0.94429"
                                 z3="-0.428937">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.866504"
                                 y3="2.121836"
                                 z3="0.736643">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-4.464193"
                                 y3="2.249714"
                                 z3="-0.993241">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a23" order="S"/>
                           <bond atomRefs2="a1 a22" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                           <bond atomRefs2="a16 a31" order="S"/>
                        </bondArray>
                        <formula concise="C 15 H 17 N 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">194.16719999999992</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H17N/c1-12-7-9-13(10-8-12)11-15(16)14-5-3-2-4-6-14/h2-10,15H,11,16H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,15,13,14,8,9,11,12,6,7,3,10,4,5,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3/rA:33NCCC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s2;s4;s4;s5;s5;;s6s10;s7s10;s8;s9;s13s14;s10;s2;s3;s3;s6;s7;s1;s1;s8;s9;s11;s12;s13;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="561">0.000000 1.478120 0.000000 2.460570 1.568977 0.000000 3.833048 2.585340 1.518921 0.000000 2.460516 1.530080 2.567094 3.171794 0.000000 4.768315 3.472683 2.561346 1.417718 3.460324 0.000000 4.599558 3.399630 2.554094 1.418632 4.202018 2.429236 0.000000 3.691617 2.561878 3.500128 3.545181 1.415919 3.577137 4.332404 0.000000 2.894685 2.558172 3.308438 4.101432 1.418769 4.136574 5.328389 2.441338 0.000000 6.600666 5.214440 4.395848 2.877076 5.395465 2.465761 2.464293 5.055695 6.363144 0.000000 6.075463 4.703920 3.861012 2.463282 4.618679 1.412062 2.808564 4.380129 5.360561 1.418663 0.000000 5.944465 4.650799 3.857477 2.465638 5.197905 2.811480 1.412349 5.015819 6.326206 1.418704 2.429531 0.000000 4.843785 3.864183 4.708943 4.662377 2.459180 4.325517 5.518720 1.414029 2.823485 5.768493 4.938726 6.011184 0.000000 4.264092 3.859364 4.566491 5.097802 2.458282 4.798928 6.330791 2.820988 1.412113 6.944445 5.827271 7.142068 2.444664 0.000000 5.078388 4.375481 5.150543 5.338522 2.845658 4.885441 6.416744 2.450305 2.451609 6.682773 5.640639 7.008772 1.413882 1.415573 0.000000 8.089423 6.680752 5.915361 4.396725 6.763353 3.861228 3.860204 6.240689 7.718028 1.519773 2.559367 2.559071 6.771757 8.155449 7.725922 0.000000 2.175195 1.117384 2.172119 2.717130 2.152258 3.745966 3.072858 2.622317 3.439491 4.986080 4.755554 4.245942 4.029133 4.601459 4.840961 6.378126 0.000000 2.584622 2.173749 1.109548 2.159531 3.492105 3.403706 2.703105 4.453393 4.209858 4.882087 4.581037 4.088882 5.731471 5.542395 6.193277 6.377311 2.548750 0.000000 2.716041 2.173987 1.105026 2.180757 2.744362 2.723830 3.432627 3.855096 2.989044 4.916671 4.116211 4.617261 4.851126 4.193655 4.994265 6.413372 3.071615 1.781879 0.000000 4.710059 3.558351 2.765807 2.175284 3.227884 1.096594 3.425419 3.501834 3.534487 3.453698 2.175230 3.908040 4.022723 4.051329 4.276582 4.733529 4.099352 3.733025 2.516645 0.000000 4.407072 3.439371 2.755660 2.178168 4.545138 3.427092 1.097970 4.801518 5.719927 3.452598 3.906413 2.174473 6.107827 6.852972 7.023746 4.732548 2.948345 2.507360 3.757253 4.336875 0.000000 1.024409 2.116609 3.396025 4.665912 2.678788 5.528988 5.383522 3.762044 3.008470 7.320882 6.796741 6.679209 4.792319 4.222671 4.985159 8.773807 2.578939 3.576133 3.643636 5.427463 5.168787 0.000000 1.024418 2.117184 2.658332 4.055952 3.386051 5.174807 4.622078 4.560908 3.867272 6.838823 6.454222 6.020800 5.788894 5.256396 6.081635 8.332568 2.566169 2.331382 3.005826 5.240464 4.222945 1.705605 0.000000 4.021009 2.761169 3.631985 3.409367 2.175736 3.616583 3.841417 1.096965 3.435354 4.582402 4.206432 4.400968 2.179299 3.917943 3.443220 5.698060 2.370813 4.459534 4.252484 3.861668 4.247157 4.128493 4.739105 0.000000 2.587935 2.736241 3.289928 4.378259 2.166496 4.562037 5.638958 3.426823 1.095668 6.897856 5.895826 6.764180 3.918934 2.188393 3.450612 8.318582 3.778484 4.006524 2.747704 3.926833 5.923936 2.792870 3.449176 4.329885 0.000000 6.875091 5.521384 4.733617 3.450726 5.195884 2.173406 3.905742 4.858945 5.750338 2.177547 1.097236 3.426927 5.126637 5.980078 5.691144 2.763163 5.658456 5.527223 4.812327 2.495967 5.003585 7.557820 7.333666 4.809215 6.331662 0.000000 6.668758 5.441982 4.728866 3.454032 6.097013 3.908801 2.175605 5.857052 7.296546 2.177436 3.426879 1.097388 6.876599 8.138646 7.957764 2.762321 4.883434 4.788574 5.565257 5.005379 2.496482 7.370052 6.643809 5.113692 7.728942 4.338112 0.000000 5.795145 4.738559 5.549421 5.282620 3.448957 4.858297 5.958372 2.177995 3.919541 5.893118 5.193624 6.234344 1.096067 3.439870 2.179997 6.692134 4.711648 6.555518 5.785690 4.679635 6.581888 5.712898 6.706051 2.506431 5.014946 5.284687 7.014730 0.000000 4.920952 4.733945 5.336800 5.958375 3.449511 5.596453 7.256668 3.917394 2.176956 7.833225 6.635060 8.085002 3.438851 1.096416 2.180100 9.031250 5.568341 6.263088 4.788902 4.726563 7.780949 4.849519 5.877098 5.014352 2.523086 6.694837 9.108156 4.347208 0.000000 6.140720 5.471611 6.207797 6.319529 3.941800 5.726002 7.387009 3.444613 3.445409 7.415670 6.340219 7.872526 2.181855 2.183701 1.096143 8.331310 5.915839 7.263761 5.998312 5.065412 8.044223 5.997640 7.150752 4.349729 4.359541 6.229955 8.816993 2.514350 2.514082 0.000000 8.598316 7.242776 6.409995 4.915682 7.512759 4.618163 4.115301 7.056849 8.532675 2.182193 3.434674 2.722601 7.703641 9.076754 8.700669 1.104522 6.859438 6.704131 6.981739 5.567429 4.810668 9.314140 8.724822 6.431527 9.072563 3.761683 2.512964 7.639326 9.969490 9.352588 0.000000 8.670215 7.274205 6.411815 4.914881 7.238703 4.120716 4.611982 6.752894 8.039502 2.181845 2.730285 3.428265 7.137772 8.367579 7.949822 1.104528 7.109658 6.932009 6.745443 4.821190 5.557727 9.383789 8.952469 6.351217 8.620347 2.529061 3.750297 7.063564 9.157175 8.468374 1.787219 0.000000 8.370859 6.917738 6.383341 4.896400 6.858570 4.352900 4.362445 6.121370 7.865554 2.179514 3.084362 3.098237 6.529848 8.189813 7.581896 1.107699 6.516407 6.923623 6.939901 5.178495 5.196915 8.953253 8.691341 5.495934 8.580566 3.187786 3.212753 6.279063 9.105985 8.115083 1.781157 1.780648 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C15H17N</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="-2.333228"
                                 y3="2.632682"
                                 z3="-0.26055">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-1.282273"
                                 y3="1.608797"
                                 z3="-0.43941">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.183834"
                                 y3="1.857953"
                                 z3="0.652855">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.069476"
                                 y3="1.021831"
                                 z3="0.459885">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.895931"
                                 y3="0.212111"
                                 z3="-0.321775">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.226531"
                                 y3="-0.232467"
                                 z3="1.101751">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.114017"
                                 y3="1.466096"
                                 z3="-0.391045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.470329"
                                 y3="-0.839947"
                                 z3="-1.168452">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.882773"
                                 y3="-0.055528"
                                 z3="0.661799">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.429624"
                                 y3="-0.570992"
                                 z3="0.04735">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.386211"
                                 y3="-1.012707"
                                 z3="0.901038">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.273281"
                                 y3="0.685121"
                                 z3="-0.59332">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.015209"
                                 y3="-2.138039"
                                 z3="-1.036007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.430309"
                                 y3="-1.350314"
                                 z3="0.795212">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.997841"
                                 y3="-2.397754"
                                 z3="-0.053131">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.665246"
                                 y3="-1.423789"
                                 z3="-0.188627">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.770254"
                                 y3="1.673575"
                                 z3="-1.430464">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.079868"
                                 y3="2.935029"
                                 z3="0.614566">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.646662"
                                 y3="1.67072"
                                 z3="1.638662">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.431739"
                                 y3="-0.599819"
                                 z3="1.761961">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.024586"
                                 y3="2.440603"
                                 z3="-0.888918">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.143624"
                                 y3="2.516799"
                                 z3="-0.876376">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.985335"
                                 y3="3.596036"
                                 z3="-0.24179">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.704241"
                                 y3="-0.643378"
                                 z3="-1.928585">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.219893"
                                 y3="0.768567"
                                 z3="1.300318">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.48442"
                                 y3="-1.976883"
                                 z3="1.415477">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.070643"
                                 y3="1.056397"
                                 z3="-1.249543">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.675057"
                                 y3="-2.942631"
                                 z3="-1.698043">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.194938"
                                 y3="-1.544338"
                                 z3="1.556675">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.424216"
                                 y3="-3.402429"
                                 z3="0.048664">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="5.547245"
                                 y3="-0.8027"
                                 z3="-0.425895">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="4.908375"
                                 y3="-2.038054"
                                 z3="0.696557">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.51461"
                                 y3="-2.118503"
                                 z3="-1.038143">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a23" order="S"/>
                           <bond atomRefs2="a1 a22" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                           <bond atomRefs2="a16 a31" order="S"/>
                        </bondArray>
                        <formula concise="C 15 H 17 N 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">194.16719999999992</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H17N/c1-12-7-9-13(10-8-12)11-15(16)14-5-3-2-4-6-14/h2-10,15H,11,16H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,15,13,14,8,9,11,12,6,7,3,10,4,5,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3/rA:33NCCC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s2;s4;s4;s5;s5;;s6s10;s7s10;s8;s9;s13s14;s10;s2;s3;s3;s6;s7;s1;s1;s8;s9;s11;s12;s13;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8442341 0.3324204 0.2664481</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= 8515 NPrTT= 43165 LenC2= 7855 LenP2D= 26114.</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= 194 RedAO= T EigKep= 8.19D-04 NBF= 194</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194</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= 191 191 191 192 192 MxSgAt= 33 MxSgA2= 33.</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">-635.392352040133</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-635.493136759612</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.100784719479</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-635.666447050185</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.173310290573</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-635.667064007807</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000616957622</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-635.671525987509</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004461979702</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-635.671875072913</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000349085404</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-635.671887180065</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000012107152</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-635.671889390975</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002210910</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-635.671926562928</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000037171952</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-635.671927205690</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000642762</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-635.671927136060</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000069630</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-635.671927251555</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000115496</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-635.671927258314</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006759</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-635.671927258554</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000240</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-635.671927258615</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000060</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-635.671927258611</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000004</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-635.671927259</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.322126648264e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.497494640820e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.218819981113e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=182739586.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      134176 IEndB=      134176 NGot=   939524096 MDV=   760491851</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   760491851 LenY=   760453774</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=  18915 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=    33.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     34 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=111111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 939523568 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Keep J ints in memory in canonical form, NReq=182615116.</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= 18915 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 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">99 vectors produced by pass 0 Test12= 7.81D-15 1.00D-09 XBig12= 3.21D+02 6.29D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 99 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">99 vectors produced by pass 1 Test12= 7.81D-15 1.00D-09 XBig12= 6.58D+01 9.90D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">99 vectors produced by pass 2 Test12= 7.81D-15 1.00D-09 XBig12= 2.35D-01 5.29D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">99 vectors produced by pass 3 Test12= 7.81D-15 1.00D-09 XBig12= 3.99D-05 6.93D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">58 vectors produced by pass 4 Test12= 7.81D-15 1.00D-09 XBig12= 1.02D-08 8.68D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 5 Test12= 7.81D-15 1.00D-09 XBig12= 4.46D-13 4.52D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 7.81D-15 1.00D-09 XBig12= 4.72D-16 1.51D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.42D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 459 with 102 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 159.72 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">184.310 -4.962 175.572 -29.816 -5.210 119.277</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">298.786 -9.793 342.043 -87.251 -17.611 234.739</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">PT2113.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-10-23T03:06:38.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="57">-13.97209 -9.93262 -9.90775 -9.90378 -9.90336 -9.89921 -9.89892 -9.89857 -9.89651 -9.89629 -9.89572 -9.89459 -9.89425 -9.89350 -9.89271 -9.88774 -0.80849 -0.77061 -0.76304 -0.70957 -0.67872 -0.66488 -0.66412 -0.64920 -0.60127 -0.56073 -0.54012 -0.53721 -0.51493 -0.50133 -0.45795 -0.44060 -0.43105 -0.41515 -0.41116 -0.39520 -0.39280 -0.37955 -0.36936 -0.36662 -0.36259 -0.36191 -0.34310 -0.33985 -0.33550 -0.31521 -0.31098 -0.29755 -0.29045 -0.28841 -0.28643 -0.28106 -0.22008 -0.21698 -0.21232 -0.20216 -0.17670</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="137">-0.03322 -0.03104 -0.02760 -0.02483 0.07108 0.09029 0.09415 0.09892 0.10570 0.10975 0.12096 0.12420 0.13359 0.13983 0.14217 0.14377 0.15119 0.15620 0.15969 0.16413 0.17184 0.17293 0.18461 0.18662 0.19447 0.19777 0.20724 0.21380 0.21875 0.23131 0.24796 0.25326 0.25955 0.26937 0.27401 0.28631 0.28767 0.29359 0.30337 0.31729 0.33323 0.33594 0.34036 0.34595 0.35198 0.36070 0.36198 0.36841 0.37531 0.37798 0.38281 0.39028 0.39525 0.40118 0.40381 0.41097 0.42009 0.42316 0.42450 0.43285 0.43699 0.44678 0.45880 0.46414 0.47478 0.47898 0.48993 0.50800 0.51974 0.53549 0.55418 0.56843 0.58098 0.59862 0.61429 0.62351 0.63133 0.64184 0.65312 0.66548 0.67655 0.69314 0.70407 0.72630 0.74708 0.76354 0.78041 0.79736 0.81787 0.87874 0.89776 0.91699 0.92281 0.92383 0.94764 0.96411 0.96708 0.98753 0.99526 1.01634 1.04055 1.05674 1.06655 1.08791 1.09162 1.09877 1.11622 1.14574 1.15771 1.17881 1.20772 1.21008 1.24231 1.27088 1.30160 1.33998 1.36899 1.38465 1.46723 1.48118 1.52350 22.30863 22.35702 22.53247 22.54868 22.57058 22.58684 22.61369 22.64223 22.66486 22.67820 22.69439 22.70192 22.71728 22.78822 22.79960 31.48983</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="33">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="33">N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="33">-0.632902 -0.211065 -0.605272 0.510971 0.468802 -0.392220 -0.421246 -0.437871 -0.394511 0.435565 -0.392018 -0.391966 -0.226738 -0.232437 -0.244415 -0.808243 0.217676 0.196872 0.238310 0.241683 0.225830 0.275808 0.265459 0.236727 0.276005 0.227084 0.224810 0.223027 0.221439 0.224828 0.222648 0.224233 0.233128</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="16">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="16">N C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="16">-0.091635 0.006611 -0.170091 0.510971 0.468802 -0.150537 -0.195415 -0.201144 -0.118506 0.435565 -0.164935 -0.167157 -0.003711 -0.010998 -0.019587 -0.128234</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">1.58124597e-01 1.73424985e-01 -4.27768476e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.84310073e+02 -4.96178184e+00 1.75571644e+02 -2.98164273e+01 -5.21047634e+00 1.19276754e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-25.4805 -12.3316 -5.5892 -0.0005 -0.0004 -0.0002 6.4985 25.6146 32.4341</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="93">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="93">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="93">-25.3615 25.5422 32.1475 38.7200 75.8382 106.8174 168.7823 216.4668 245.3151 275.0541 299.9076 328.9239 367.8686 377.5940 406.0616 406.9694 424.0126 501.5905 524.0951 555.6325 563.5123 615.7107 634.9572 639.8784 707.9390 719.2475 751.8055 759.9537 773.0628 814.6443 841.1305 849.4553 859.1758 916.1973 926.7928 950.1517 971.3347 974.2356 982.5560 989.9169 992.7699 997.9231 1013.9816 1023.9886 1046.4773 1065.7582 1090.4152 1112.6235 1139.2965 1169.5349 1181.3401 1183.1895 1192.2406 1214.5603 1219.5055 1223.8264 1276.4275 1311.4566 1316.9318 1321.6508 1362.0591 1376.6509 1391.4485 1395.5391 1406.6067 1442.0467 1463.9622 1472.2697 1473.5386 1481.3543 1509.3118 1583.2924 1593.7742 1612.1754 1626.1141 1636.7133 2872.9375 2972.6434 2973.8096 3052.8277 3053.4890 3082.5262 3104.6519 3114.3718 3116.4022 3122.9423 3129.7066 3136.3732 3140.6294 3148.0391 3160.7347 3455.9761 3587.5799</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="93">1.0211 4.2878 3.6905 3.9082 3.9323 3.9620 3.9466 3.8994 2.3091 2.3211 2.5772 1.6670 3.2280 2.4086 2.8411 2.8174 4.3801 2.9845 3.5817 1.9329 2.6433 6.1881 2.4071 5.2148 1.7589 3.2670 3.5775 2.6248 1.9341 2.0273 2.9745 1.2558 1.2513 1.8992 1.4948 1.3934 1.4925 1.7479 1.3962 3.7528 1.7942 1.3549 2.8992 2.2678 1.5572 2.0114 2.1705 1.3630 1.3129 1.0567 1.1104 1.4098 1.1015 1.8489 4.2572 1.9929 1.3433 1.3076 1.3430 1.2996 2.3051 4.5562 3.6122 1.2255 2.7541 2.1191 1.1161 1.0916 1.0573 2.2943 2.7653 5.9823 6.0597 5.4972 6.4500 1.1252 1.0826 1.0392 1.0632 1.0979 1.0948 1.0997 1.0868 1.0874 1.0850 1.0876 1.0962 1.0922 1.0971 1.0953 1.1013 1.0447 1.0982</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="93">0.0004 0.0016 0.0022 0.0035 0.0133 0.0266 0.0662 0.1077 0.0819 0.1035 0.1366 0.1063 0.2574 0.2023 0.2760 0.2749 0.4640 0.4424 0.5796 0.3516 0.4945 1.3822 0.5718 1.2580 0.5194 0.9958 1.1913 0.8931 0.6810 0.7927 1.2399 0.5339 0.5442 0.9393 0.7565 0.7411 0.8297 0.9774 0.7942 2.1667 1.0419 0.7950 1.7563 1.4010 1.0048 1.3461 1.5205 0.9941 1.0041 0.8516 0.9130 1.1628 0.9225 1.6069 3.7303 1.7586 1.2895 1.3250 1.3723 1.3375 2.5197 5.0874 4.1205 1.4062 3.2106 2.5963 1.4093 1.3941 1.3526 2.9664 3.7116 8.8356 9.0689 8.4182 10.0487 1.7760 5.2647 5.4103 5.5400 6.0286 6.0144 6.1564 6.1720 6.2142 6.2085 6.2493 6.3263 6.3300 6.3759 6.3956 6.4822 7.3516 8.3276</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="93">0.5540 0.0255 0.2959 0.0282 1.1563 1.8615 0.0218 2.9405 11.3183 7.3230 0.4107 41.7784 0.2419 0.1725 0.0497 0.3431 4.2478 15.9267 4.1917 74.9373 64.4372 1.1442 70.7999 13.1647 57.3818 3.6470 2.0560 13.6639 27.7439 31.4274 19.8008 0.3679 0.2955 0.8998 7.5942 2.2288 0.4422 2.2969 0.2194 0.0664 0.8651 1.2784 3.4630 9.6431 14.8944 14.3853 6.5720 6.4448 15.5095 0.2312 0.7010 10.3958 0.9037 0.9779 2.1316 0.3895 4.1995 2.0302 6.6325 9.8733 7.6911 2.6683 5.9033 9.9556 2.0266 12.9248 5.5695 14.1892 13.1091 12.6412 33.4630 0.0497 0.3232 5.3095 1.4309 57.5974 63.4499 49.5491 39.5855 19.5606 25.6751 19.1597 13.6849 16.8731 4.6382 2.3656 43.3218 26.0008 6.9942 25.8938 23.6926 1.0459 0.2028</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="33">7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="9207">0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 0.00 -0.01 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 -0.01 -0.01 -0.01 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.02 -0.01 -0.01 -0.02 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 -0.01 0.01 -0.01 0.01 -0.01 0.01 0.01 0.02 -0.01 -0.01 -0.02 0.00 -0.01 0.01 -0.01 0.01 0.00 -0.01 0.00 0.01 0.13 0.05 0.55 -0.32 -0.41 -0.21 0.22 0.41 -0.38 -0.06 0.02 0.07 -0.02 0.07 0.02 -0.01 0.07 0.00 -0.03 0.04 0.01 0.04 0.04 0.00 -0.01 0.10 0.13 -0.08 -0.08 -0.12 0.08 0.08 -0.03 0.06 -0.03 0.00 -0.10 -0.06 0.01 -0.05 0.05 0.13 -0.12 -0.13 -0.12 0.15 0.05 -0.06 0.13 -0.07 -0.02 0.18 -0.03 -0.05 -0.14 -0.12 0.00 -0.05 0.11 0.01 0.01 0.07 -0.03 0.00 0.11 0.01 0.02 0.19 0.22 -0.10 -0.13 -0.21 -0.06 0.02 0.08 -0.09 0.03 0.10 0.06 0.13 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