<?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-KIMIK2077</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000216066</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-Nov-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#popt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInputnosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="N"
                        id="a1"
                        x3="-0.12709"
                        y3="1.0670"
                        z3="-2.05116"/>
                  <atom elementType="C"
                        id="a2"
                        x3="-0.77385"
                        y3="1.77296"
                        z3="0.32927"/>
                  <atom elementType="C"
                        id="a3"
                        x3="0.00532"
                        y3="-0.25707"
                        z3="-1.36097"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.34696"
                        y3="2.19861"
                        z3="-1.10068"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.46714"
                        y3="1.4727"
                        z3="1.19555"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.65106"
                        y3="0.54452"
                        z3="0.30499"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.22271"
                        y3="-0.52382"
                        z3="-0.50843"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.27098"
                        y3="-0.29071"
                        z3="-0.52001"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.46576"
                        y3="0.49384"
                        z3="0.63117"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.81206"
                        y3="0.41744"
                        z3="1.06971"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.94123"
                        y3="-1.71784"
                        z3="-0.53998"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.28803"
                        y3="-1.16599"
                        z3="-0.94042"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.6756"
                        y3="0.36957"
                        z3="1.34368"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.53542"
                        y3="-0.78176"
                        z3="1.03179"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.09999"
                        y3="-1.84539"
                        z3="0.23746"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.48103"
                        y3="-1.27862"
                        z3="-0.22793"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.67374"
                        y3="-0.50687"
                        z3="0.92262"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-1.32284"
                        y3="2.62683"
                        z3="0.79552"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.08123"
                        y3="-1.02746"
                        z3="-2.17659"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.0925"
                        y3="2.90242"
                        z3="-1.52228"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.61954"
                        y3="2.75215"
                        z3="-1.04645"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.12708"
                        y3="1.09164"
                        z3="2.18462"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.98701"
                        y3="2.43217"
                        z3="1.40581"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-0.92672"
                        y3="1.01168"
                        z3="-2.69622"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.15415"
                        y3="1.2378"
                        z3="1.69617"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.60633"
                        y3="-2.54853"
                        z3="-1.15779"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.14641"
                        y3="-1.76248"
                        z3="-1.84141"/>
                  <atom elementType="H"
                        id="a28"
                        x3="2.83658"
                        y3="0.96812"
                        z3="2.23881"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-4.4399"
                        y3="-0.88449"
                        z3="1.62876"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-3.66173"
                        y3="-2.77727"
                        z3="0.22029"/>
                  <atom elementType="H"
                        id="a31"
                        x3="4.25787"
                        y3="-1.96026"
                        z3="-0.56636"/>
                  <atom elementType="H"
                        id="a32"
                        x3="4.60113"
                        y3="-0.58889"
                        z3="1.48589"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a24" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a5 a23" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a13 a17" 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 a17" order="S"/>
                  <bond atomRefs2="a16 a31" order="S"/>
                  <bond atomRefs2="a17 a32" order="S"/>
               </bondArray>
               <formula concise="C16H15N"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">206.1778999999999</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/C16H15N/c1-2-7-14-11(5-1)9-12-10-17-16(14)15-8-4-3-6-13(12)15/h1-8,12,16-17H,9-10H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,16,14,15,13,10,12,11,5,4,9,2,6,8,7,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,13.3,14.3,15.3/rA:32NCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s1;s1s2;s2;s2;s3s6;s3;s5s8;s6;s7;s8;s9;s10;s11s14;s12;s13s16;s2;s3;s4;s4;s5;s5;s1;s10;s11;s12;s13;s14;s15;s16;s17;/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-8133.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=000216066.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000216066</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="32">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="32">14 12 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="32">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 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="32">2 0 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="32">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="35">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="35">1 1 1 2 2 2 2 3 3 3 4 4 5 5 5 6 6 7 8 8 9 10 10 11 11 12 12 13 13 14 14 15 16 16 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="35">3 4 24 4 5 6 18 7 8 19 20 21 9 22 23 7 10 11 9 12 13 14 25 15 26 16 27 17 28 15 29 30 17 31 32</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="35">1.499 1.4941 1.0289 1.5518 1.5429 1.5097 1.1171 1.5186 1.5199 1.1245 1.1086 1.1151 1.508 1.1132 1.1113 1.4094 1.396 1.3939 1.4067 1.4062 1.4095 1.401 1.0874 1.4012 1.0881 1.3941 1.0898 1.3935 1.0888 1.3971 1.0886 1.0882 1.3988 1.0875 1.0881</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="35">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="63">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="63">3 3 4 4 4 4 5 5 6 1 1 1 7 7 8 1 1 1 2 2 20 2 2 2 9 9 22 2 2 7 3 3 6 3 3 9 5 5 8 6 6 14 7 7 15 8 8 16 9 9 17 10 10 15 11 11 14 12 12 17 13 13 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="63">1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 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 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="63">4 24 24 5 6 18 6 18 18 7 8 19 8 19 19 2 20 21 20 21 21 9 22 23 22 23 23 7 10 10 6 11 11 9 12 12 8 13 13 14 25 25 15 26 26 16 27 27 17 28 28 15 29 29 14 30 30 17 31 31 16 32 32</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="63">112.8982 108.0491 108.9775 110.4553 111.605 108.0668 108.5438 108.0409 110.0676 110.0116 110.3556 106.0903 111.0314 109.9654 109.2645 114.7674 109.7483 106.2221 109.8514 109.2548 106.6323 116.6688 108.6491 108.3281 108.219 108.7505 105.6845 116.7098 123.2639 119.9933 115.8893 123.6841 120.3781 123.7632 116.7844 119.4524 125.2145 115.8773 118.9056 119.5043 120.5666 119.9283 119.4519 120.5419 120.0055 121.0933 119.5971 119.3084 121.166 119.6055 119.2284 120.4063 119.6655 119.9277 120.2583 119.7402 120.0015 119.5841 120.1908 120.2248 119.7949 120.0979 120.107</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="63">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="102">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="102">4 4 4 24 24 24 3 3 3 24 24 24 5 5 5 6 6 6 18 18 18 4 4 4 6 6 6 18 18 18 4 4 5 5 18 18 1 1 8 8 19 19 1 1 7 7 19 19 2 2 22 22 23 23 2 2 10 10 2 2 7 7 3 3 6 6 3 3 12 12 3 3 9 9 5 5 8 8 6 6 25 25 7 7 26 26 8 8 27 27 9 9 28 28 10 10 29 29 12 12 31 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="102">1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="102">3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 7 7 7 7 10 10 10 10 11 11 11 11 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 15 15 15 15 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="102">7 8 19 7 8 19 2 20 21 2 20 21 1 20 21 1 20 21 1 20 21 9 22 23 9 22 23 9 22 23 7 10 7 10 7 10 6 11 6 11 6 11 9 12 9 12 9 12 8 13 8 13 8 13 3 11 3 11 14 25 14 25 15 26 15 26 5 13 5 13 16 27 16 27 17 28 17 28 15 29 15 29 14 30 14 30 17 31 17 31 16 32 16 32 11 30 11 30 13 32 13 32</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="102">56.6173 -66.2369 175.5161 -63.9749 173.1708 54.9239 -15.7017 -139.9643 105.1269 104.3591 -19.9035 -134.8123 86.2938 -149.4981 -32.8534 -34.5567 89.6514 -153.7039 -155.7138 -31.5057 85.139 -52.8307 -175.4305 70.2159 69.8276 -52.7723 -167.1259 -170.839 66.5611 -47.7925 46.3769 -135.7174 -75.5823 102.3234 166.3633 -15.731 -46.6687 130.8001 75.7872 -106.744 -163.1644 14.3043 67.6064 -112.4267 -54.65 125.317 -176.1099 3.857 -8.9847 171.6156 113.8383 -65.5613 -131.8126 48.7878 -5.424 177.0174 176.5979 -0.9607 -177.1549 2.5091 0.685 -179.651 -176.925 3.3782 0.4354 -179.2614 -0.1097 179.2732 179.9242 -0.6929 -179.3417 1.0616 0.6267 -178.97 179.7614 -0.2908 0.3217 -179.7305 0.1034 179.8645 -179.5627 0.1983 0.356 -179.6894 -179.9455 0.009 -0.1679 -179.9986 179.4299 -0.4007 0.1354 179.9948 -179.8126 0.0468 -0.6295 179.4161 179.6101 -0.3443 -0.2142 179.9264 179.6164 -0.243</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="102">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">192</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">192</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">32</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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= 8778 NPrTT= 44953 LenC2= 8286 LenP2D= 28295.</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= 200 RedAO= T EigKep= 5.07D-04 NBF= 200</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 7 out of a maximum of 192</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="90">0.00131 0.00734 0.01049 0.01205 0.01420 0.01548 0.01573 0.01689 0.01964 0.02054 0.02068 0.02083 0.02093 0.02103 0.02107 0.02116 0.02119 0.02132 0.02133 0.02151 0.02152 0.03353 0.03897 0.04230 0.04939 0.05311 0.05578 0.05595 0.05856 0.06923 0.07641 0.08784 0.09025 0.09263 0.10114 0.10534 0.11392 0.13677 0.15928 0.16000 0.16000 0.16000 0.16000 0.16003 0.16029 0.16240 0.17129 0.20348 0.21997 0.22003 0.22578 0.22728 0.23637 0.24286 0.24608 0.25647 0.26624 0.27902 0.28929 0.29218 0.30166 0.30918 0.31220 0.31741 0.31913 0.32303 0.32461 0.32532 0.32860 0.34869 0.34985 0.34996 0.35022 0.35049 0.35073 0.35128 0.35529 0.38286 0.40182 0.41120 0.41790 0.42781 0.43877 0.44413 0.45544 0.45772 0.45804 0.46056 0.46641 0.49986</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-6.73826454D-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">0.00095527 0.00000038</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000061 0.00000058</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="200">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="200">2.83406 2.82059 1.94549 2.96794 2.94155 2.86995 2.09227 2.89183 2.89645 2.08876 2.09059 2.09440 2.89526 2.09615 2.09683 2.68769 2.66709 2.66729 2.69297 2.67998 2.68263 2.67594 2.07361 2.67444 2.07380 2.66471 2.07302 2.66378 2.07478 2.67309 2.07094 2.07111 2.67079 2.07039 2.07076 1.98867 1.90183 1.93530 1.92398 1.93609 1.88950 1.93222 1.86485 1.91535 1.90818 1.93917 1.86113 1.96944 1.90713 1.87518 1.98423 1.89281 1.91457 1.91203 1.88489 1.87221 2.05036 1.89433 1.87942 1.89557 1.88210 1.85248 2.02597 2.16808 2.08887 2.01766 2.16812 2.09541 2.14205 2.06252 2.07853 2.17321 2.04020 2.06977 2.09881 2.08931 2.09505 2.09602 2.09200 2.09516 2.12524 2.07293 2.08501 2.12790 2.07099 2.08430 2.09364 2.09508 2.09447 2.09351 2.09523 2.09444 2.08122 2.09885 2.10311 2.08368 2.09748 2.10203 0.99248 -1.19256 3.05237 -1.17880 2.91934 0.88109 -0.24471 -2.37600 1.86757 1.90851 -0.22279 -2.26240 1.48937 -2.67319 -0.63943 -0.65719 1.46343 -2.78600 -2.75970 -0.63908 1.39468 -0.96103 -3.11865 1.16621 1.18780 -0.96982 -2.96815 -3.01045 1.11511 -0.88322 0.84563 -2.32035 -1.29617 1.82103 2.93273 -0.23325 -0.82805 2.24541 1.33935 -1.87038 -2.85893 0.21453 1.18257 -1.97226 -0.96771 2.16065 -3.07099 0.05736 -0.11268 3.02679 2.04432 -1.09940 -2.23853 0.90094 -0.09601 3.11067 3.06879 -0.00771 -3.10208 0.03401 0.01430 -3.13279 -3.07604 0.06988 -0.00544 3.14048 -0.01999 3.12376 3.13496 -0.00447 -3.12251 0.02433 0.00634 -3.13000 -3.14083 -0.00017 -0.00123 3.13942 -0.00774 3.13589 3.13937 -0.00019 0.01204 -3.13393 -3.13389 0.00333 -0.00235 3.14130 3.13396 -0.00558 0.00525 -3.13972 -3.13540 0.00282 -0.00547 3.14049 3.13409 -0.00313 -0.00342 3.14155 3.13611 -0.00210</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="200">-0.00004 0.00010 0.00001 -0.00008 0.00001 0.00003 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00002 -0.00002 0.00000 0.00002 -0.00001 0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00002 0.00001 -0.00002 0.00001 0.00002 0.00000 0.00000 0.00003 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 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 0.00001 0.00000 -0.00001 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 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 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 -0.00001 -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 0.00001 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 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="200">-0.00016 0.00019 0.00004 -0.00044 -0.00006 0.00018 -0.00001 0.00002 0.00018 -0.00006 0.00004 -0.00005 -0.00002 -0.00005 0.00003 -0.00007 -0.00005 -0.00005 -0.00011 0.00001 0.00003 -0.00001 0.00001 -0.00001 0.00001 -0.00007 0.00001 -0.00009 0.00003 -0.00005 0.00001 0.00001 0.00002 0.00001 0.00000 0.00012 -0.00002 -0.00021 0.00020 0.00011 0.00004 -0.00022 -0.00005 -0.00008 0.00031 0.00009 0.00001 -0.00045 0.00010 -0.00003 0.00000 -0.00012 -0.00003 -0.00002 0.00012 0.00006 0.00001 -0.00006 0.00006 0.00000 -0.00007 0.00006 0.00006 -0.00010 0.00003 -0.00007 0.00010 0.00001 -0.00002 0.00001 0.00000 0.00005 -0.00002 -0.00004 -0.00004 0.00007 -0.00003 -0.00002 0.00005 -0.00002 0.00003 -0.00008 0.00006 0.00005 -0.00009 0.00004 0.00001 -0.00002 0.00002 0.00001 -0.00002 0.00002 -0.00003 0.00007 -0.00004 -0.00002 0.00005 -0.00003 -0.00074 -0.00045 -0.00046 -0.00055 -0.00025 -0.00027 0.00095 0.00105 0.00108 0.00085 0.00096 0.00098 -0.00053 -0.00070 -0.00057 -0.00046 -0.00063 -0.00051 -0.00045 -0.00062 -0.00050 -0.00058 -0.00054 -0.00061 -0.00046 -0.00041 -0.00049 -0.00070 -0.00066 -0.00074 -0.00020 -0.00057 -0.00038 -0.00074 -0.00014 -0.00050 0.00008 0.00072 0.00010 0.00074 -0.00016 0.00048 -0.00040 -0.00037 -0.00054 -0.00050 -0.00036 -0.00033 0.00048 0.00059 0.00041 0.00052 0.00045 0.00056 0.00037 -0.00024 0.00072 0.00011 0.00034 0.00050 -0.00004 0.00013 -0.00077 -0.00081 -0.00011 -0.00014 0.00007 -0.00004 0.00004 -0.00007 0.00001 0.00002 0.00004 0.00005 -0.00002 -0.00009 0.00008 0.00001 -0.00003 -0.00006 -0.00019 -0.00023 0.00004 0.00005 0.00008 0.00009 -0.00002 -0.00008 -0.00003 -0.00009 -0.00006 -0.00005 0.00001 0.00002 0.00003 0.00001 0.00006 0.00005 0.00003 0.00002 0.00009 0.00008</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="200">-0.00006 0.00025 -0.00001 -0.00014 0.00011 0.00002 0.00002 -0.00002 -0.00007 0.00006 -0.00002 0.00000 0.00007 -0.00002 -0.00002 0.00008 0.00002 0.00004 0.00010 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00003 0.00003 0.00001 0.00007 -0.00001 0.00000 0.00008 -0.00001 0.00000 0.00008 -0.00002 0.00000 0.00003 0.00001 0.00005 0.00001 -0.00011 0.00000 0.00008 -0.00001 0.00009 -0.00010 0.00004 -0.00008 -0.00006 0.00010 -0.00007 0.00003 0.00000 0.00000 0.00000 0.00000 -0.00005 -0.00002 -0.00001 0.00009 -0.00001 -0.00001 0.00001 0.00002 0.00000 -0.00003 -0.00001 -0.00001 0.00002 0.00001 -0.00003 0.00002 0.00001 -0.00004 0.00003 0.00001 -0.00003 0.00001 -0.00004 0.00000 0.00004 -0.00004 -0.00001 0.00005 -0.00002 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00002 -0.00004 0.00002 0.00001 -0.00003 0.00001 -0.00027 -0.00018 -0.00013 -0.00031 -0.00023 -0.00018 0.00026 0.00020 0.00018 0.00030 0.00024 0.00021 -0.00016 -0.00005 -0.00003 -0.00021 -0.00010 -0.00008 -0.00025 -0.00014 -0.00012 -0.00026 -0.00023 -0.00032 -0.00022 -0.00019 -0.00027 -0.00027 -0.00024 -0.00032 0.00016 0.00012 0.00011 0.00007 0.00023 0.00019 0.00021 0.00006 0.00019 0.00004 0.00004 -0.00011 0.00002 -0.00009 0.00001 -0.00011 0.00007 -0.00004 0.00031 0.00016 0.00030 0.00014 0.00039 0.00023 -0.00014 0.00000 -0.00010 0.00004 0.00004 -0.00001 0.00000 -0.00005 0.00003 0.00007 -0.00012 -0.00009 -0.00021 -0.00005 -0.00009 0.00006 0.00010 0.00009 -0.00001 -0.00002 0.00003 0.00011 -0.00011 -0.00003 0.00004 -0.00006 0.00009 -0.00001 0.00017 0.00003 0.00013 0.00000 0.00001 0.00003 0.00001 0.00003 0.00011 0.00003 0.00003 -0.00005 -0.00012 0.00001 -0.00002 0.00011 -0.00006 0.00002 -0.00008 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="200">-0.00021 0.00043 0.00003 -0.00058 0.00005 0.00020 0.00001 0.00000 0.00011 0.00000 0.00002 -0.00005 0.00006 -0.00006 0.00001 0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00002 -0.00001 0.00002 -0.00006 0.00003 -0.00006 0.00004 0.00002 0.00000 0.00001 0.00009 0.00000 0.00000 0.00020 -0.00004 -0.00021 0.00022 0.00012 0.00008 -0.00021 -0.00016 -0.00007 0.00039 0.00008 0.00009 -0.00056 0.00014 -0.00011 -0.00006 -0.00002 -0.00010 0.00001 0.00012 0.00006 0.00001 -0.00005 0.00001 -0.00003 -0.00008 0.00016 0.00005 -0.00011 0.00005 -0.00005 0.00010 -0.00002 -0.00002 0.00000 0.00002 0.00006 -0.00004 -0.00002 -0.00003 0.00003 0.00000 -0.00001 0.00002 -0.00001 -0.00001 -0.00008 0.00009 0.00001 -0.00010 0.00009 -0.00001 -0.00001 0.00002 0.00002 -0.00004 0.00002 0.00000 0.00003 -0.00003 -0.00001 0.00003 -0.00002 -0.00101 -0.00063 -0.00060 -0.00086 -0.00048 -0.00044 0.00121 0.00126 0.00125 0.00115 0.00119 0.00119 -0.00069 -0.00075 -0.00061 -0.00066 -0.00073 -0.00059 -0.00070 -0.00077 -0.00062 -0.00084 -0.00077 -0.00093 -0.00067 -0.00060 -0.00076 -0.00097 -0.00090 -0.00106 -0.00004 -0.00045 -0.00027 -0.00067 0.00009 -0.00031 0.00029 0.00078 0.00029 0.00078 -0.00011 0.00038 -0.00037 -0.00046 -0.00053 -0.00061 -0.00029 -0.00037 0.00080 0.00075 0.00071 0.00066 0.00084 0.00079 0.00023 -0.00024 0.00062 0.00015 0.00038 0.00050 -0.00004 0.00008 -0.00074 -0.00074 -0.00023 -0.00023 -0.00014 -0.00009 -0.00005 -0.00001 0.00011 0.00011 0.00003 0.00003 0.00001 0.00002 -0.00003 -0.00002 0.00001 -0.00012 -0.00010 -0.00024 0.00021 0.00008 0.00021 0.00008 -0.00001 -0.00005 -0.00001 -0.00005 0.00005 -0.00002 0.00004 -0.00003 -0.00010 0.00003 0.00004 0.00016 -0.00003 0.00004 0.00001 0.00008</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="200">2.83385 2.82102 1.94552 2.96736 2.94160 2.87015 2.09227 2.89183 2.89656 2.08876 2.09061 2.09436 2.89532 2.09609 2.09684 2.68770 2.66706 2.66727 2.69297 2.67998 2.68265 2.67594 2.07363 2.67443 2.07382 2.66465 2.07305 2.66372 2.07482 2.67311 2.07094 2.07111 2.67088 2.07038 2.07075 1.98887 1.90179 1.93510 1.92421 1.93622 1.88958 1.93201 1.86470 1.91528 1.90857 1.93925 1.86122 1.96888 1.90727 1.87507 1.98417 1.89279 1.91446 1.91204 1.88501 1.87227 2.05037 1.89427 1.87943 1.89554 1.88202 1.85264 2.02602 2.16798 2.08892 2.01761 2.16822 2.09539 2.14203 2.06252 2.07856 2.17327 2.04015 2.06976 2.09878 2.08934 2.09505 2.09601 2.09202 2.09515 2.12523 2.07284 2.08510 2.12791 2.07089 2.08439 2.09363 2.09506 2.09449 2.09353 2.09520 2.09445 2.08122 2.09888 2.10308 2.08367 2.09750 2.10201 0.99146 -1.19320 3.05178 -1.17966 2.91886 0.88065 -0.24350 -2.37474 1.86882 1.90966 -0.22159 -2.26121 1.48868 -2.67394 -0.64004 -0.65786 1.46270 -2.78658 -2.76040 -0.63984 1.39406 -0.96187 -3.11942 1.16528 1.18713 -0.97042 -2.96891 -3.01143 1.11421 -0.88428 0.84559 -2.32080 -1.29644 1.82036 2.93283 -0.23356 -0.82775 2.24619 1.33964 -1.86960 -2.85904 0.21491 1.18220 -1.97272 -0.96824 2.16004 -3.07127 0.05700 -0.11188 3.02753 2.04503 -1.09874 -2.23769 0.90173 -0.09578 3.11043 3.06942 -0.00756 -3.10170 0.03451 0.01426 -3.13272 -3.07678 0.06914 -0.00568 3.14024 -0.02013 3.12367 3.13490 -0.00448 -3.12240 0.02445 0.00637 -3.12997 -3.14082 -0.00015 -0.00127 3.13940 -0.00772 3.13576 3.13927 -0.00043 0.01225 -3.13385 -3.13368 0.00341 -0.00236 3.14125 3.13395 -0.00563 0.00530 -3.13973 -3.13537 0.00279 -0.00557 3.14052 3.13413 -0.00297 -0.00345 3.14159 3.13612 -0.00202</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000098 0.000012 0.003170 0.000955</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.115818e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="35">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="35">1 1 1 2 2 2 2 3 3 3 4 4 5 5 5 6 6 7 8 8 9 10 10 11 11 12 12 13 13 14 14 15 16 16 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="35">3 4 24 4 5 6 18 7 8 19 20 21 9 22 23 7 10 11 9 12 13 14 25 15 26 16 27 17 28 15 29 30 17 31 32</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="35">1.4997 1.4926 1.0295 1.5706 1.5566 1.5187 1.1072 1.5303 1.5327 1.1053 1.1063 1.1083 1.5321 1.1092 1.1096 1.4223 1.4114 1.4115 1.4251 1.4182 1.4196 1.416 1.0973 1.4153 1.0974 1.4101 1.097 1.4096 1.0979 1.4145 1.0959 1.096 1.4133 1.0956 1.0958</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="35">-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="63">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="63">3 3 4 4 4 4 5 5 6 1 1 1 7 7 8 1 1 1 2 2 20 2 2 2 9 9 22 2 2 7 3 3 6 3 3 9 5 5 8 6 6 14 7 7 15 8 8 16 9 9 17 10 10 15 11 11 14 12 12 17 13 13 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="63">1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 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 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="63">4 24 24 5 6 18 6 18 18 7 8 19 8 19 19 2 20 21 20 21 21 9 22 23 22 23 23 7 10 10 6 11 11 9 12 12 8 13 13 14 25 25 15 26 26 16 27 27 17 28 28 15 29 29 14 30 30 17 31 31 16 32 32</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="63">113.9422 108.9667 110.8846 110.2361 110.93 108.2602 110.7078 106.8482 109.7415 109.3308 111.1063 106.6347 112.8403 109.2705 107.44 113.688 108.4501 109.6965 109.5511 107.9964 107.2696 117.4771 108.5369 107.6826 108.6079 107.8365 106.1393 116.0798 124.222 119.6837 115.6035 124.224 120.0579 122.7305 118.174 119.0913 124.5159 116.8946 118.5893 120.253 119.7086 120.0376 120.0932 119.8627 120.0436 121.7674 118.7699 119.462 121.9195 118.6589 119.4216 119.9566 120.0391 120.0042 119.9491 120.0481 120.0024 119.2453 120.2553 120.4993 119.3859 120.1765 120.4373</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="63">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="101">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="101">4 4 4 24 24 24 3 3 3 24 24 24 5 5 5 6 6 6 18 18 18 4 4 4 6 6 6 18 18 18 4 4 5 5 18 18 1 1 8 8 19 19 1 1 7 7 19 19 2 2 22 22 23 23 2 2 10 10 2 2 7 7 3 3 6 6 3 3 12 12 3 3 9 9 5 5 8 8 6 6 25 25 7 7 26 26 8 8 27 27 9 9 28 28 10 10 29 29 12 12 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="101">1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="101">3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 7 7 7 7 10 10 10 10 11 11 11 11 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 15 15 15 15 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="101">7 8 19 7 8 19 2 20 21 2 20 21 1 20 21 1 20 21 1 20 21 9 22 23 9 22 23 9 22 23 7 10 7 10 7 10 6 11 6 11 6 11 9 12 9 12 9 12 8 13 8 13 8 13 3 11 3 11 14 25 14 25 15 26 15 26 5 13 5 13 16 27 16 27 17 28 17 28 15 29 15 29 14 30 14 30 17 31 17 31 16 32 16 32 11 30 11 30 13 32 13</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="101">56.8647 -68.3289 174.888 -67.5404 167.2659 50.4828 -14.0207 -136.1347 107.0038 109.3493 -12.7647 -129.6262 85.3347 -153.1626 -36.6368 -37.6544 83.8483 -159.6259 -158.1191 -36.6164 79.9093 -55.0629 -178.6857 66.8187 68.0561 -55.5668 -170.0623 -172.4863 63.8909 -50.6047 48.4512 -132.9462 -74.2652 104.3374 168.0333 -13.3641 -47.4437 128.6524 76.739 -107.1649 -163.8045 12.2916 67.7564 -113.0022 -55.4455 123.7959 -175.9547 3.2867 -6.4561 173.422 117.1309 -62.991 -128.2583 51.6198 -5.501 178.2282 175.8289 -0.4418 -177.7363 1.9488 0.8191 -179.4959 -176.244 4.0039 -0.3119 179.9361 -1.1454 178.9784 179.6198 -0.2564 -178.9065 1.3943 0.3633 -179.3359 -179.9563 -0.0099 -0.0707 179.8757 -0.4434 179.6731 179.8726 -0.011 0.6898 -179.561 -179.5585 0.1906 -0.1346 179.9831 179.5627 -0.3197 0.3006 -179.8924 -179.6454 0.1615 -0.3136 179.9371 179.57 -0.1793 -0.196 179.9976 179.686</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="101">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="N"
                                 id="a1"
                                 x3="-0.127091"
                                 y3="1.066999"
                                 z3="-2.051158">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-0.773847"
                                 y3="1.772957"
                                 z3="0.329274">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.005319"
                                 y3="-0.257074"
                                 z3="-1.360972">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.346961"
                                 y3="2.198606"
                                 z3="-1.100682">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.467139"
                                 y3="1.472695"
                                 z3="1.195545">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.651064"
                                 y3="0.544521"
                                 z3="0.304987">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.222712"
                                 y3="-0.523817"
                                 z3="-0.508434">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.270977"
                                 y3="-0.290709"
                                 z3="-0.52001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.465761"
                                 y3="0.493842"
                                 z3="0.631165">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.812063"
                                 y3="0.417443"
                                 z3="1.06971">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.941227"
                                 y3="-1.717843"
                                 z3="-0.539979">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.288029"
                                 y3="-1.165994"
                                 z3="-0.940421">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.675595"
                                 y3="0.369571"
                                 z3="1.343684">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.535421"
                                 y3="-0.781758"
                                 z3="1.031791">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.099988"
                                 y3="-1.845386"
                                 z3="0.237463">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.481032"
                                 y3="-1.27862"
                                 z3="-0.227934">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.673739"
                                 y3="-0.506866"
                                 z3="0.922616">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.32284"
                                 y3="2.626833"
                                 z3="0.795517">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.081233"
                                 y3="-1.027463"
                                 z3="-2.176586">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.092497"
                                 y3="2.90242"
                                 z3="-1.52228">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.619535"
                                 y3="2.752151"
                                 z3="-1.046453">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.12708"
                                 y3="1.091641"
                                 z3="2.184618">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.987013"
                                 y3="2.432171"
                                 z3="1.405807">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.926722"
                                 y3="1.011684"
                                 z3="-2.696224">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.15415"
                                 y3="1.237795"
                                 z3="1.69617">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.606328"
                                 y3="-2.548525"
                                 z3="-1.157791">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.146413"
                                 y3="-1.762484"
                                 z3="-1.841414">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.836575"
                                 y3="0.968121"
                                 z3="2.238805">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.439899"
                                 y3="-0.884491"
                                 z3="1.628764">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.66173"
                                 y3="-2.777265"
                                 z3="0.22029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="4.257869"
                                 y3="-1.960263"
                                 z3="-0.566356">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="4.601132"
                                 y3="-0.588894"
                                 z3="1.48589">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a13 a17" 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 a17" order="S"/>
                           <bond atomRefs2="a16 a31" order="S"/>
                           <bond atomRefs2="a17 a32" order="S"/>
                        </bondArray>
                        <formula concise="C16H15N"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">206.1778999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H15N/c1-2-7-14-11(5-1)9-12-10-17-16(14)15-8-4-3-6-13(12)15/h1-8,12,16-17H,9-10H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,16,14,15,13,10,12,11,5,4,9,2,6,8,7,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,13.3,14.3,15.3/rA:32NCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s1;s1s2;s2;s2;s3s6;s3;s5s8;s6;s7;s8;s9;s10;s11s14;s12;s13s16;s2;s3;s4;s4;s5;s5;s1;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="528">0.000000 2.565760 0.000000 1.499019 2.754098 0.000000 1.494082 1.551832 2.494437 0.000000 3.325474 1.542929 3.121083 2.542118 0.000000 2.854277 1.509687 2.482253 2.532309 2.478182 0.000000 2.472060 2.485640 1.518563 2.920494 3.121730 1.409427 0.000000 2.478382 3.026765 1.519947 3.025160 2.588219 3.149056 2.504587 0.000000 3.171836 2.596751 2.581739 3.031745 1.507954 3.134256 3.092281 1.406650 0.000000 4.167831 2.557340 3.781644 3.736291 3.447108 1.396019 2.429515 4.438457 4.300923 0.000000 3.651040 3.782071 2.568446 4.265518 4.357959 2.432376 1.393900 3.515020 4.227375 2.812277 0.000000 3.471714 4.429971 2.492742 4.276610 3.852359 4.471393 3.595039 1.406152 2.429210 5.706035 4.283865 0.000000 4.457175 3.859685 3.852041 4.296061 2.473076 4.453030 4.407412 2.425341 1.409548 5.494701 5.405602 2.779443 0.000000 4.953705 3.827060 4.305514 4.857601 4.596723 2.416208 2.790600 5.074513 5.176821 1.400988 2.426555 6.160343 6.324520 0.000000 4.749515 4.302530 3.836751 5.071850 4.965076 2.795639 2.413933 4.700651 5.145197 2.428154 1.401217 5.556952 6.283878 1.397091 0.000000 4.673823 5.265605 3.795776 5.244647 4.321988 5.472317 4.772171 2.438364 2.817976 6.645567 5.448962 1.394123 2.415625 7.145935 6.621755 0.000000 5.076090 5.032958 4.328334 5.251604 3.778285 5.462637 5.101316 2.810900 2.441624 6.552985 5.927351 2.413617 1.393460 7.215225 6.938620 1.398751 0.000000 3.459257 1.117086 3.838147 2.175153 2.167044 2.164341 3.411291 4.119533 3.514677 2.678502 4.587174 5.517009 4.624197 4.070606 4.844628 6.275126 5.899324 0.000000 2.108531 3.853939 1.124495 3.427600 4.215564 3.410307 2.176388 2.168534 3.480625 4.582287 2.691738 2.533228 4.590721 4.840892 4.076371 3.926698 4.773068 4.915150 0.000000 2.140208 2.192140 3.348675 1.108568 3.444292 3.034895 3.575464 4.097149 4.121075 3.981260 4.799176 5.321514 5.369133 5.105323 5.446869 6.330371 6.349626 2.345461 4.153280 0.000000 2.099195 2.189283 3.087332 1.115109 2.585882 3.443202 3.796749 3.156028 2.937764 4.658849 5.176376 4.259927 3.951813 5.837060 6.051499 5.010514 4.881248 2.679809 3.981514 1.783268 0.000000 4.243467 2.172133 3.795401 3.499040 1.113152 2.644645 3.418212 3.245675 2.136035 3.214984 4.426570 4.419557 2.779116 4.272300 4.778233 4.763144 4.089824 2.527585 4.849000 4.302021 3.666009 0.000000 3.880146 2.166590 3.981310 2.848952 1.111339 3.425562 4.157532 3.347160 2.141586 4.313359 5.439052 4.488231 2.666362 5.560723 6.030431 4.760169 4.011223 2.397033 5.061921 3.622042 2.500201 1.772865 0.000000 1.028873 3.123547 2.064303 2.071391 4.159477 3.122528 2.689200 3.355893 4.130817 4.253221 3.623387 4.261426 5.450675 4.890791 4.635995 5.546733 6.047002 3.867541 2.333263 2.231705 2.853398 4.993947 4.744136 0.000000 4.820241 2.796542 4.643597 4.077481 3.663269 2.162241 3.419650 5.179723 4.799092 1.087407 3.899659 6.507467 5.904573 2.159945 3.411270 7.352562 7.089591 2.468663 5.531486 4.168910 4.904687 3.320604 4.319731 4.930080 0.000000 4.007276 4.645384 2.808814 4.911672 5.099771 3.421791 2.160618 3.712598 4.679112 3.900324 1.088063 4.138195 5.753914 3.411324 2.161518 5.325272 6.031216 5.538963 2.489866 5.487228 5.750133 5.237099 6.172907 3.937477 4.987691 0.000000 3.635765 5.073376 2.661084 4.738758 4.744414 4.934586 3.829117 2.163011 3.415837 6.149245 4.290050 1.089791 3.869178 6.442078 5.643875 2.149104 3.398406 6.185081 2.217558 5.688033 4.831692 5.332229 5.429897 4.227395 7.043589 3.894646 0.000000 5.215062 4.162838 4.740834 4.775057 2.637653 4.904895 5.123574 3.412742 2.165312 5.794579 6.145196 3.868181 1.088769 6.717238 6.867603 3.398231 2.146808 4.704800 5.574042 5.772771 4.346372 2.712850 2.501641 6.206353 6.021292 6.606289 4.957894 0.000000 5.995870 4.710694 5.393713 5.805816 5.461046 3.401773 3.879174 6.130572 6.145879 2.158106 3.411933 7.207286 7.230781 1.088582 2.157406 8.145171 8.153059 4.768622 5.911156 5.956079 6.780842 5.007132 6.364066 5.885866 2.482296 4.308483 7.496167 7.533352 0.000000 5.694867 5.390386 4.722182 6.123067 6.005068 3.883840 3.399688 5.573383 6.095910 3.413152 2.158822 6.272406 7.164236 2.157901 1.088231 7.312037 7.710842 5.916550 4.776672 6.472737 7.106920 5.760391 7.081983 5.508399 4.307733 2.485177 6.246193 7.767257 2.484339 0.000000 5.531440 6.329080 4.649349 6.227853 5.409171 6.476779 5.665995 3.422146 3.905452 7.636369 6.203890 2.156631 3.402936 8.042283 7.402525 1.087494 2.161159 7.351222 4.572444 7.292866 5.972840 5.826268 5.820773 6.344193 8.383593 5.923230 2.474497 4.297027 9.034766 8.000397 0.000000 6.132600 5.983853 5.416293 6.240524 4.628644 6.462903 6.156194 3.899036 3.425408 7.492755 6.941263 3.401540 2.155591 8.151497 7.902189 2.160449 1.088147 6.775763 5.834000 7.325010 5.781735 4.830068 4.711168 7.114007 7.970283 7.025793 4.298129 2.470797 9.046990 8.640926 2.492026 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8813525 0.3851242 0.3592781</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">17  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">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>
                     </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="200">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="200">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  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="200">1.15948 0.83078 0.84605 0.77739 1.13430 0.88900 0.98674 0.31868 0.06089 0.23118 1.17426 0.81396 0.71469 0.66154 0.88034 0.89142 0.87102 0.13482 0.13492 0.06889 1.17430 0.81387 0.71726 0.78953 0.89205 0.83445 0.88693 0.17144 0.16385 0.20091 1.17434 0.81422 0.72829 0.64821 0.94086 0.84515 0.83927 0.24511 0.13339 0.12590 1.17426 0.81409 0.72348 0.65528 0.87680 0.90323 0.90016 0.13616 0.19502 0.20167 1.17433 0.81380 0.75281 0.37102 0.88276 0.88910 0.83845 -0.04307 -0.13997 0.03745 1.17434 0.81372 0.75457 0.38260 0.86852 0.91208 0.82980 -0.00965 -0.10431 -0.00906 1.17434 0.81375 0.75589 0.38401 0.88582 0.84906 0.87110 -0.06336 0.07031 -0.15211 1.17435 0.81381 0.75522 0.39723 0.89501 0.83514 0.87194 -0.04902 0.07410 -0.08683 1.17435 0.81400 0.75132 0.54405 0.88164 0.91575 0.83869 0.12804 0.19261 0.23086 1.17434 0.81399 0.75083 0.54987 0.87905 0.91704 0.84156 0.14415 0.17202 0.23439 1.17436 0.81398 0.75496 0.53381 0.89990 0.84406 0.88608 0.10037 0.22145 0.22640 1.17434 0.81400 0.75146 0.53802 0.90016 0.84974 0.88500 0.04000 0.20447 0.21339 1.17438 0.81413 0.75426 0.51670 0.88907 0.90037 0.83427 0.17792 -0.00188 0.18022 1.17438 0.81413 0.75446 0.51804 0.87767 0.91757 0.82756 0.10414 0.12888 0.12422 1.17437 0.81411 0.75393 0.51855 0.90866 0.84480 0.87433 0.11718 0.18238 0.06252 1.17438 0.81411 0.75415 0.52441 0.91275 0.83534 0.87712 0.14865 0.11620 0.10114 0.51284 0.26794 0.51178 0.24077 0.51636 0.26166 0.51287 0.25973 0.51001 0.25081 0.51217 0.25793 0.51034 0.22882 0.52103 0.23235 0.52019 0.23643 0.52058 0.24716 0.52103 0.24022 0.51988 0.25232 0.51992 0.25154 0.52030 0.24969 0.52024 0.25014</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-1.0527 0.3690 0.7091</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.3218</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-95.1006 -92.9887 -97.8197</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-2.7232 2.4297 7.0532</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">0.2024 2.3143 -2.5167 -2.7232 2.4297 7.0532</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">14.3170 -3.7487 6.0098 -9.8731 -20.4050 25.6398 -5.5119 -3.1720 -5.0546 10.3541</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2882.1930 -1000.7793 -774.8485 -46.2421 -8.9657 -1.3746 -3.4135 53.4834 5.7963 -627.7345 -601.3343 -296.7186 5.5425 2.0289 -25.0714</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="N"
                                 id="a1"
                                 x3="-0.141056"
                                 y3="1.071719"
                                 z3="-2.029031">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-0.778796"
                                 y3="1.773394"
                                 z3="0.354042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.01288"
                                 y3="-0.250514"
                                 z3="-1.338261">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.386464"
                                 y3="2.214874"
                                 z3="-1.101239">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.500865"
                                 y3="1.50339"
                                 z3="1.198184">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.672659"
                                 y3="0.545908"
                                 z3="0.32619">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.232941"
                                 y3="-0.529282"
                                 z3="-0.494454">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.308322"
                                 y3="-0.298479"
                                 z3="-0.52046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.515312"
                                 y3="0.498665"
                                 z3="0.642516">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.863165"
                                 y3="0.413832"
                                 z3="1.072644">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.980267"
                                 y3="-1.72523"
                                 z3="-0.553236">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.331109"
                                 y3="-1.187848"
                                 z3="-0.937807">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.741242"
                                 y3="0.368031"
                                 z3="1.346264">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.608641"
                                 y3="-0.788938"
                                 z3="1.019805">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.165032"
                                 y3="-1.85986"
                                 z3="0.209093">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.543811"
                                 y3="-1.309791"
                                 z3="-0.228672">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.749454"
                                 y3="-0.523832"
                                 z3="0.927812">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.312136"
                                 y3="2.613467"
                                 z3="0.839505">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.094039"
                                 y3="-1.014904"
                                 z3="-2.132529">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.190517"
                                 y3="2.844568"
                                 z3="-1.526524">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.523615"
                                 y3="2.843897"
                                 z3="-1.034612">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.191993"
                                 y3="1.171397"
                                 z3="2.210496">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.023426"
                                 y3="2.472278"
                                 z3="1.337409">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.893238"
                                 y3="0.998447"
                                 z3="-2.72813">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.207181"
                                 y3="1.246191"
                                 z3="1.699473">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.638593"
                                 y3="-2.552418"
                                 z3="-1.188315">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.170663"
                                 y3="-1.790901"
                                 z3="-1.840016">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.90276"
                                 y3="0.983142"
                                 z3="2.241245">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.52971"
                                 y3="-0.889639"
                                 z3="1.605017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.740878"
                                 y3="-2.791487"
                                 z3="0.168437">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="4.317231"
                                 y3="-2.005111"
                                 z3="-0.57319">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="4.684454"
                                 y3="-0.60297"
                                 z3="1.493747">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a13 a17" 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 a17" order="S"/>
                           <bond atomRefs2="a16 a31" order="S"/>
                           <bond atomRefs2="a17 a32" order="S"/>
                        </bondArray>
                        <formula concise="C16H15N"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">206.1778999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H15N/c1-2-7-14-11(5-1)9-12-10-17-16(14)15-8-4-3-6-13(12)15/h1-8,12,16-17H,9-10H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,16,14,15,13,10,12,11,5,4,9,2,6,8,7,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,13.3,14.3,15.3/rA:32NCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s1;s1s2;s2;s2;s3s6;s3;s5s8;s6;s7;s8;s9;s10;s11s14;s12;s13s16;s2;s3;s4;s4;s5;s5;s1;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="528">0.000000 2.564780 0.000000 1.499720 2.754423 0.000000 1.492591 1.570564 2.508744 0.000000 3.318631 1.556602 3.122157 2.565327 0.000000 2.858207 1.518713 2.499145 2.545054 2.530089 0.000000 2.471911 2.495698 1.530291 2.935150 3.162730 1.422266 0.000000 2.500786 3.068139 1.532733 3.086511 2.617720 3.211861 2.551855 0.000000 3.195170 2.640281 2.596546 3.098840 1.532104 3.203974 3.146787 1.425061 0.000000 4.178884 2.590249 3.811227 3.755472 3.538304 1.411362 2.450079 4.521799 4.400371 0.000000 3.658359 3.808813 2.600709 4.285433 4.432547 2.454807 1.411469 3.584900 4.312147 2.828176 0.000000 3.522502 4.484344 2.532419 4.357802 3.892945 4.542440 3.651401 1.418185 2.450974 5.795496 4.361724 0.000000 4.493933 3.917936 3.877271 4.379914 2.516001 4.533730 4.470743 2.445844 1.419588 5.611269 5.502953 2.793913 0.000000 4.978111 3.875152 4.354973 4.889186 4.708994 2.451722 2.829196 5.175856 5.296712 1.416044 2.450041 6.266738 6.462675 0.000000 4.769464 4.349214 3.883739 5.103026 5.072332 2.833480 2.449162 4.793856 5.258909 2.450820 1.415253 5.654605 6.414104 1.414537 0.000000 4.742481 5.341397 3.849770 5.350859 4.382856 5.564445 4.847390 2.470891 2.853820 6.761186 5.549177 1.410102 2.437135 7.279255 6.745576 0.000000 5.140503 5.109942 4.378558 5.359419 3.838758 5.559280 5.181421 2.847349 2.473516 6.680338 6.038755 2.435806 1.409614 7.363443 7.078958 1.413321 0.000000 3.460767 1.107180 3.834152 2.186831 2.155897 2.160618 3.415053 4.146774 3.536334 2.701562 4.605477 5.557164 4.661401 4.108869 4.882755 6.333497 5.955681 0.000000 2.102374 3.836597 1.105323 3.424312 4.195349 3.406266 2.163329 2.141615 3.465802 4.589060 2.702124 2.541998 4.584996 4.868070 4.101059 3.951273 4.792587 4.896467 0.000000 2.120583 2.203056 3.326130 1.106293 3.476142 2.991463 3.528432 4.139458 4.186826 3.932163 4.738570 5.385984 5.463046 5.053066 5.389130 6.430939 6.463218 2.380397 4.112524 0.000000 2.138053 2.184173 3.150941 1.108310 2.604391 3.457767 3.841301 3.279428 3.048989 4.670762 5.232405 4.419432 4.088564 5.873130 6.105591 5.198485 5.059520 2.633513 4.034885 1.783319 0.000000 4.253756 2.179737 3.827217 3.520091 1.109233 2.723742 3.498499 3.296186 2.159236 3.347029 4.554928 4.478132 2.809086 4.439085 4.946084 4.831202 4.144225 2.494311 4.863267 4.321591 3.665781 0.000000 3.827597 2.168745 3.948925 2.828612 1.109593 3.464439 4.178070 3.348125 2.149413 4.406006 5.496889 4.503684 2.716400 5.673839 6.130555 4.807182 4.071323 2.392215 5.006462 3.638991 2.452426 1.773656 0.000000 1.029507 3.180161 2.076701 2.093631 4.196954 3.184518 2.727391 3.376787 4.172787 4.320679 3.651056 4.287372 5.496140 4.961368 4.685963 5.591301 6.102280 3.938500 2.320137 2.222700 2.877701 5.059413 4.730157 0.000000 4.830456 2.825806 4.672981 4.091305 3.750606 2.175101 3.444306 5.263447 4.896723 1.097308 3.925476 6.599429 6.023260 2.182858 3.445368 7.471726 7.219640 2.490017 5.540293 4.126597 4.893539 3.438186 4.419549 5.001937 0.000000 4.010460 4.672340 2.837007 4.929755 5.169355 3.448841 2.176942 3.769692 4.754805 3.925576 1.097408 4.205156 5.842607 3.444814 2.182293 5.415011 6.133857 5.559226 2.501500 5.426105 5.815409 5.363744 6.221993 3.941475 5.022869 0.000000 3.684341 5.120293 2.698255 4.809462 4.782389 4.992419 3.871271 2.170756 3.440141 6.219635 4.346301 1.096995 3.890878 6.525554 5.716052 2.171044 3.429128 6.221590 2.236091 5.734403 4.984255 5.394163 5.439382 4.237534 7.118506 3.938915 0.000000 5.244799 4.211875 4.763001 4.848542 2.669782 4.979263 5.184158 3.436830 2.171558 5.910637 6.244066 3.891832 1.097926 6.857880 7.002171 3.430595 2.170937 4.731615 5.568752 5.866507 4.455781 2.717470 2.562488 6.253361 6.139551 6.699698 4.988785 0.000000 6.026069 4.767183 5.450366 5.841944 5.585587 3.443680 3.925089 6.240973 6.276630 2.181703 3.443244 7.322959 7.383456 1.095893 2.179972 8.289794 8.314864 4.817732 5.946763 5.907712 6.814911 5.187383 6.497031 5.963636 2.513916 4.350413 7.587854 7.691144 0.000000 5.719435 5.444861 4.776754 6.158557 6.123621 3.929455 3.441910 5.673102 6.219115 3.444131 2.181162 6.376869 7.306689 2.180027 1.095984 7.444448 7.862822 5.963443 4.812201 6.414230 7.168736 5.944907 7.195298 5.555425 4.351063 2.513470 6.323083 7.917214 2.510587 0.000000 5.609161 6.411424 4.710773 6.341282 5.478321 6.572317 5.743577 3.459610 3.949378 7.753589 6.303746 2.178427 3.435090 8.175338 7.524449 1.095601 2.183933 7.417327 4.609490 7.400238 6.173922 5.903956 5.877631 6.388592 8.506041 6.012467 2.501698 4.341823 9.179174 8.130284 0.000000 6.204845 6.065735 5.474313 6.355187 4.693243 6.564754 6.242911 3.943096 3.461453 7.627435 7.061736 3.434060 2.177308 8.308708 8.052611 2.183436 1.095797 6.836124 5.864425 7.451365 5.965407 4.883064 4.783798 7.176310 8.107998 7.139659 4.341003 2.499788 9.219294 8.805241 2.524496 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8743172 0.3732280 0.3468631</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 197 197 197 197 197 MxSgAt= 32 MxSgA2= 32.</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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= 8778 NPrTT= 44953 LenC2= 8263 LenP2D= 28149.</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= 200 RedAO= T EigKep= 5.43D-04 NBF= 200</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200</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= 196 197 197 198 198 MxSgAt= 32 MxSgA2= 32.</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">-672.279901744177</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-672.370685011037</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.090783266859</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-672.519177812512</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.148492801476</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-672.519424124082</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000246311570</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-672.524183107808</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004758983726</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-672.524344760671</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000161652863</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-672.524398946420</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000054185748</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-672.524168190505</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000230755915</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-672.524168655845</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000465341</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-672.524168791194</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000135349</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-672.524169029852</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000238658</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-672.524169049503</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000019650</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-672.524169050430</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000927</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-672.524169050578</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000148</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-672.524169050606</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000028</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-672.524169050599</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000007</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-672.524169051</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">6.695779880577e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.883085285384e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.380466876176e+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=206216264.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      141014 IEndB=      141014 NGot=   402653184 MDV=   200497121</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   200497121 LenY=   200456680</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=  20100 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">-4.14181191e-01 1.45168851e-01 2.78966178e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="32">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="32">7 6 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</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007179299 0.000422914 -0.001687332</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004727898 0.006189296 0.005037801</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001166913 -0.002631934 -0.008319777</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012102564 0.009078711 -0.006700737</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004699900 0.008193724 0.009723418</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001142381 0.009183886 -0.001451840</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006476512 0.002040813 -0.006313897</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002196906 -0.005129767 -0.012316359</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002127651 0.003723017 0.006304197</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002354936 0.001885937 0.002120216</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001203462 -0.005433404 -0.002058253</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000399164 -0.002657308 -0.002927780</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000081280 0.000925919 0.000984368</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009561359 0.000135917 0.007570012</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003960193 -0.010382358 -0.001489768</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007414347 -0.006589734 -0.003204764</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009184412 -0.001081106 0.005738822</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003057035 -0.005430083 -0.001244181</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000504345 0.006760706 0.009881540</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000646043 -0.003300990 -0.001389937</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005088864 0.001141876 0.003749864</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000000481 0.001523334 -0.001391235</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000034274 -0.001246139 -0.000994133</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001014429 -0.001427366 -0.003430732</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001286838 0.005391931 0.003140600</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002243739 -0.004025243 -0.003883583</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001606799 -0.001890580 -0.003677711</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000392131 0.003903916 0.004408876</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004379587 -0.000933840 0.002659099</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003166398 -0.004399956 0.000111466</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004103368 -0.003541043 -0.001723221</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004630875 -0.000401049 0.002774957</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.012316359</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.004752300</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">-672.529554543314</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-672.529582452410</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000027909097</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-672.529581967722</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000484688</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-672.529582655165</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000687443</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-672.529582678141</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000022976</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-672.529582686949</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000008807</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-672.529582687256</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000307</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-672.529582687256</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000000</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-672.529582687270</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000014</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">-672.529582687</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">6.689584723084e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.858144672240e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.368382686188e+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=206216264.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      141014 IEndB=      141014 NGot=   402653184 MDV=   200497121</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   200497121 LenY=   200456680</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=  20100 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="200">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200</array>
                     <array dataType="xsd:string" dictRef="x:label" size="200">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="200">-13.980425 -9.934158 -9.919390 -9.910875 -9.910425 -9.907493 -9.906502 -9.904391 -9.902489 -9.902149 -9.901732 -9.901318 -9.901280 -9.899808 -9.898536 -9.897747 -9.896842 -0.836287 -0.772560 -0.770202 -0.727397 -0.698502 -0.681263 -0.668486 -0.655983 -0.606273 -0.590580 -0.555186 -0.547153 -0.535306 -0.503354 -0.494450 -0.457138 -0.450953 -0.437721 -0.409794 -0.406641 -0.400666 -0.395977 -0.386425 -0.375771 -0.370420 -0.365464 -0.359891 -0.341344 -0.336840 -0.325551 -0.319782 -0.314400 -0.300608 -0.291437 -0.287408 -0.285001 -0.279641 -0.224397 -0.218076 -0.213181 -0.204685 -0.167100 -0.039830 -0.036280 -0.029063 -0.022115 0.066581 0.087234 0.092869 0.095664 0.106069 0.109554 0.113138 0.120652 0.127268 0.131374 0.133517 0.140031 0.142858 0.146957 0.151512 0.164996 0.174206 0.184542 0.186746 0.191178 0.195886 0.208135 0.212948 0.221790 0.228307 0.234404 0.247567 0.250683 0.256845 0.267853 0.280282 0.283007 0.285745 0.298069 0.306580 0.310975 0.313858 0.319026 0.340201 0.340743 0.347978 0.356536 0.358398 0.364637 0.370920 0.375817 0.378728 0.386095 0.391435 0.394766 0.397973 0.405101 0.408296 0.422466 0.424837 0.428698 0.437464 0.449841 0.455758 0.459553 0.466097 0.476774 0.490982 0.509799 0.522870 0.533759 0.543001 0.548249 0.562168 0.578546 0.590323 0.600375 0.607303 0.617302 0.624614 0.632503 0.636653 0.669027 0.687274 0.697181 0.713608 0.726120 0.737957 0.757093 0.781037 0.795195 0.809965 0.836975 0.892712 0.908041 0.926305 0.927182 0.946525 0.949059 0.957034 0.981873 0.999762 1.002164 1.032471 1.060414 1.071252 1.102679 1.103128 1.123222 1.137950 1.141646 1.153792 1.195129 1.199268 1.218920 1.237011 1.271538 1.292603 1.322574 1.327506 1.377420 1.469428 1.478220 1.496508 1.683402 22.296588 22.397468 22.529751 22.570431 22.584408 22.586055 22.593633 22.646167 22.675088 22.695136 22.700907 22.712554 22.716282 22.742018 22.799647 22.813744 31.534299</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="200">22.048619 15.956857 15.958882 15.956935 15.954903 15.953880 15.953542 15.952686 15.955887 15.955794 15.955155 15.956425 15.954819 15.955697 15.955583 15.954611 15.954449 1.593467 1.565540 1.501862 1.445698 1.581335 1.599892 1.630515 1.601988 1.523684 1.567697 1.500693 1.334779 1.472008 1.404395 1.433646 1.113226 1.140132 1.157310 1.309941 1.311943 1.240439 1.217377 1.297348 1.227812 1.255455 1.257070 1.236738 1.257293 1.288238 1.393831 1.083666 1.094681 1.416257 1.290127 1.348292 1.447722 1.424063 1.193471 1.186857 1.192953 1.258753 1.746317 1.430670 1.388950 1.427078 1.479961 1.165565 1.584354 1.230620 1.355002 1.392170 1.328166 1.456339 1.261040 1.191213 1.184695 1.221686 1.125166 1.114191 1.230257 1.245605 1.433864 1.224801 1.448828 1.327274 1.421616 1.583776 1.294767 1.204494 1.049231 1.492741 1.381308 1.147018 1.222077 1.517969 1.300201 1.365268 1.334967 1.320010 1.281732 1.429378 1.408331 1.475809 1.655359 1.923199 1.751703 1.937889 1.692499 1.880845 1.740496 1.909033 1.648268 1.842092 1.984205 2.020594 1.828908 2.050608 1.874595 2.126663 1.882732 2.108648 1.832575 1.965520 1.719124 1.812201 1.906990 2.360452 1.960829 2.102389 1.763350 2.169745 2.133211 1.747244 2.046121 1.761690 1.812221 1.865727 2.267757 2.274233 1.874480 2.837391 3.160931 2.731679 2.049954 2.307777 2.227196 2.462307 2.308128 2.348899 2.081119 2.326873 2.493532 2.519869 2.613266 2.636902 2.780232 2.954809 2.869772 2.838280 2.873725 2.902431 3.009661 2.832404 3.060462 3.035490 2.924244 3.024369 2.791574 2.859222 2.726339 2.704170 2.689219 2.709732 2.704977 2.638757 2.775788 3.035345 3.085608 2.725647 2.876961 2.851972 2.911521 3.127637 2.950039 3.112881 3.683795 57.412173 57.406124 57.413255 57.408189 57.402347 57.403867 57.402322 57.404850 57.398212 57.397876 57.397305 57.396518 57.395264 57.390018 57.388766 57.391937 80.072245</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">6.689584723084D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT2266.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  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">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>
                        </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="200">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="200">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  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="200">1.15943 0.83088 0.83983 0.77040 1.14976 0.89008 0.98147 0.33684 0.06564 0.22235 1.17429 0.81395 0.71455 0.66865 0.87385 0.89045 0.86649 0.13721 0.13102 0.07943 1.17431 0.81387 0.71787 0.78947 0.88528 0.83649 0.88948 0.16886 0.15632 0.20168 1.17435 0.81423 0.72957 0.64365 0.93914 0.84483 0.83569 0.23290 0.13071 0.12235 1.17428 0.81410 0.72320 0.66259 0.86832 0.89913 0.90048 0.13115 0.18668 0.20674 1.17437 0.81384 0.75203 0.39223 0.87859 0.88271 0.83121 -0.05174 -0.13293 0.04064 1.17439 0.81375 0.75365 0.40909 0.86483 0.90215 0.82172 -0.00794 -0.10190 0.00125 1.17439 0.81378 0.75516 0.41028 0.87816 0.84251 0.86237 -0.06538 0.06305 -0.14114 1.17440 0.81385 0.75380 0.43042 0.88635 0.82751 0.86282 -0.05052 0.07785 -0.08469 1.17438 0.81403 0.75069 0.55934 0.87711 0.90758 0.83093 0.12700 0.18674 0.23334 1.17438 0.81402 0.75019 0.56242 0.87470 0.90642 0.83613 0.13962 0.16911 0.23496 1.17439 0.81401 0.75405 0.54694 0.89283 0.84060 0.87972 0.10021 0.22013 0.22392 1.17437 0.81403 0.75069 0.55146 0.89313 0.84592 0.87874 0.03918 0.20144 0.21256 1.17441 0.81416 0.75398 0.52939 0.88610 0.89046 0.82774 0.17436 0.00529 0.18095 1.17442 0.81416 0.75423 0.53051 0.87383 0.90892 0.82065 0.10251 0.12814 0.12992 1.17440 0.81415 0.75362 0.53055 0.90069 0.84176 0.86630 0.11514 0.18114 0.06717 1.17441 0.81414 0.75385 0.53587 0.90619 0.83064 0.86954 0.14786 0.11831 0.10473 0.51628 0.26434 0.51893 0.22943 0.51736 0.26517 0.51580 0.26163 0.51120 0.25251 0.51235 0.26153 0.50807 0.22813 0.51671 0.24548 0.51616 0.24912 0.51732 0.25713 0.51705 0.25155 0.51627 0.25966 0.51622 0.25918 0.51637 0.25769 0.51647 0.25772</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="32">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="32">N C 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="32">-0.246673 -0.349895 -0.633624 -0.467424 -0.566686 0.419061 0.369005 0.406835 0.308198 -0.461149 -0.461946 -0.446793 -0.361519 -0.236842 -0.237291 -0.244915 -0.255536 0.219382 0.251642 0.217475 0.222573 0.236295 0.226124 0.263798 0.237809 0.234721 0.225551 0.231394 0.224077 0.224599 0.225942 0.225813</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-4.12999882e-01 1.75237808e-01 2.04219434e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-1.0497 0.4454 0.5191</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.2529</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-95.0183 -93.0247 -97.4962</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-2.6951 2.4991 7.2317</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">0.1614 2.1550 -2.3164 -2.6951 2.4991 7.2317</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">12.9494 -2.2445 1.9253 -9.9355 -21.8717 26.4577 -5.5511 -1.8755 -5.7766 10.3353</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2987.8316 -1018.8357 -763.2516 -44.5141 -13.2844 2.2886 -4.9083 49.7647 -0.1382 -647.9294 -623.0677 -298.9286 6.1061 0.4837 -25.0099</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">-672.5295827</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">5.431E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">3.2E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">0.1200263,1.6021921,-1.7222185,-2.0037277,1.8579885,5.3765683</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C16H15N1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.4129999 0.1752378 0.2042194</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="N"
                        id="a1"
                        x3="-0.14105637"
                        y3="1.07171931"
                        z3="-2.0290308">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000063754 -0.000099403 -0.000022671</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000027755 0.000069368 -0.000120324</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000053031 0.000043092 -0.000066226</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000035393 0.000089319 0.000150847</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000014121 0.000010768 0.000071802</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000036226 -0.000030336 0.000006694</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000028181 -0.000025105 0.000003833</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000006861 -0.000028342 -0.000003580</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000018973 -0.000001757 0.000009106</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000018294 -0.000009736 0.000008561</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000015395 0.000007670 0.000014629</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000021220 0.000007848 0.000020746</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000018050 -0.000029108 -0.000024169</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000007937 0.000015124 0.000000141</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000023927 -0.000006633 -0.000000316</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000024007 -0.000007920 -0.000039982</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000010928 0.000021877 0.000027360</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000007857 -0.000008565 0.000022279</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000011775 -0.000001183 0.000006866</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000006283 -0.000005844 -0.000001845</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000011837 -0.000017496 -0.000000192</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000000426 -0.000007361 -0.000020587</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000010209 -0.000004960 -0.000016580</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000021207 0.000005816 0.000002528</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000004082 0.000009713 0.000004965</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000002710 -0.000001700 -0.000015096</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000014443 0.000001539 -0.000018237</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000005361 0.000010255 0.000007719</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000003964 -0.000001328 0.000007850</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000001093 -0.000002473 -0.000002908</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000001462 -0.000001464 -0.000006344</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000002084 -0.000001671 -0.000006869</array>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a2"
                        x3="-0.77879639"
                        y3="1.77339383"
                        z3="0.35404201"/>
                  <atom elementType="C"
                        id="a3"
                        x3="0.01287982"
                        y3="-0.25051395"
                        z3="-1.33826133"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.38646371"
                        y3="2.21487448"
                        z3="-1.10123868"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.50086459"
                        y3="1.50339043"
                        z3="1.19818356"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.67265857"
                        y3="0.5459076"
                        z3="0.32618988"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.23294074"
                        y3="-0.52928191"
                        z3="-0.49445375"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.30832226"
                        y3="-0.29847942"
                        z3="-0.52045958"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.5153122"
                        y3="0.49866525"
                        z3="0.64251634"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.86316495"
                        y3="0.41383176"
                        z3="1.07264361"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.98026697"
                        y3="-1.72522993"
                        z3="-0.55323641"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.3311095"
                        y3="-1.18784844"
                        z3="-0.93780709"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.74124179"
                        y3="0.36803076"
                        z3="1.34626417"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.60864089"
                        y3="-0.78893777"
                        z3="1.01980466"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.16503249"
                        y3="-1.85985979"
                        z3="0.20909293"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.54381099"
                        y3="-1.30979086"
                        z3="-0.22867238"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.7494535"
                        y3="-0.52383172"
                        z3="0.92781212"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-1.31213612"
                        y3="2.61346711"
                        z3="0.83950488"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.09403892"
                        y3="-1.01490383"
                        z3="-2.13252872"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.19051698"
                        y3="2.84456821"
                        z3="-1.52652403"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.52361455"
                        y3="2.84389698"
                        z3="-1.03461187"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.19199271"
                        y3="1.17139656"
                        z3="2.21049565"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.02342589"
                        y3="2.47227809"
                        z3="1.33740872"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-0.89323787"
                        y3="0.99844678"
                        z3="-2.72812983"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.20718116"
                        y3="1.24619115"
                        z3="1.69947303"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.63859295"
                        y3="-2.55241755"
                        z3="-1.18831501"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.17066309"
                        y3="-1.79090082"
                        z3="-1.84001646"/>
                  <atom elementType="H"
                        id="a28"
                        x3="2.90275966"
                        y3="0.98314204"
                        z3="2.24124543"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-4.52970983"
                        y3="-0.88963879"
                        z3="1.60501693"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-3.74087797"
                        y3="-2.79148689"
                        z3="0.16843671"/>
                  <atom elementType="H"
                        id="a31"
                        x3="4.31723118"
                        y3="-2.00511074"
                        z3="-0.57318966"/>
                  <atom elementType="H"
                        id="a32"
                        x3="4.68445428"
                        y3="-0.60296994"
                        z3="1.49374698"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a24" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a23" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a13 a17" 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 a17" order="S"/>
                  <bond atomRefs2="a16 a31" order="S"/>
                  <bond atomRefs2="a17 a32" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">206.1778999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C16H15N/c1-2-7-14-11(5-1)9-12-10-17-16(14)15-8-4-3-6-13(12)15/h1-8,12,16-17H,9-10H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,16,14,15,13,10,12,11,5,4,9,2,6,8,7,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,13.3,14.3,15.3/rA:32NCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s1;s1s2;s2;s2;s3s6;s3;s5s8;s6;s7;s8;s9;s10;s11s14;s12;s13s16;s2;s3;s4;s4;s5;s5;s1;s10;s11;s12;s13;s14;s15;s16;s17;/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-KIMIK2020</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000216066</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-Nov-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">90</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C16H15N)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#pfreq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="N"
                        id="a1"
                        x3="-0.14106"
                        y3="1.07172"
                        z3="-2.02903"/>
                  <atom elementType="C"
                        id="a2"
                        x3="-0.7788"
                        y3="1.77339"
                        z3="0.35404"/>
                  <atom elementType="C"
                        id="a3"
                        x3="0.01288"
                        y3="-0.25051"
                        z3="-1.33826"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.38646"
                        y3="2.21487"
                        z3="-1.10124"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.50087"
                        y3="1.50339"
                        z3="1.19818"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.67266"
                        y3="0.54591"
                        z3="0.32619"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.23294"
                        y3="-0.52928"
                        z3="-0.49445"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.30832"
                        y3="-0.29848"
                        z3="-0.52046"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.51531"
                        y3="0.49867"
                        z3="0.64252"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.86317"
                        y3="0.41383"
                        z3="1.07264"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.98027"
                        y3="-1.72523"
                        z3="-0.55324"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.33111"
                        y3="-1.18785"
                        z3="-0.93781"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.74124"
                        y3="0.36803"
                        z3="1.34626"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.60864"
                        y3="-0.78894"
                        z3="1.01981"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.16503"
                        y3="-1.85986"
                        z3="0.20909"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.54381"
                        y3="-1.30979"
                        z3="-0.22867"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.74945"
                        y3="-0.52383"
                        z3="0.92781"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-1.31214"
                        y3="2.61347"
                        z3="0.83951"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.09404"
                        y3="-1.0149"
                        z3="-2.13253"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.19052"
                        y3="2.84457"
                        z3="-1.52652"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.52362"
                        y3="2.8439"
                        z3="-1.03461"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.19199"
                        y3="1.1714"
                        z3="2.2105"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.02343"
                        y3="2.47228"
                        z3="1.33741"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-0.89324"
                        y3="0.99845"
                        z3="-2.72813"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.20718"
                        y3="1.24619"
                        z3="1.69947"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.63859"
                        y3="-2.55242"
                        z3="-1.18832"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.17066"
                        y3="-1.7909"
                        z3="-1.84002"/>
                  <atom elementType="H"
                        id="a28"
                        x3="2.90276"
                        y3="0.98314"
                        z3="2.24125"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-4.52971"
                        y3="-0.88964"
                        z3="1.60502"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-3.74088"
                        y3="-2.79149"
                        z3="0.16844"/>
                  <atom elementType="H"
                        id="a31"
                        x3="4.31723"
                        y3="-2.00511"
                        z3="-0.57319"/>
                  <atom elementType="H"
                        id="a32"
                        x3="4.68445"
                        y3="-0.60297"
                        z3="1.49375"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a24" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a23" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a13 a17" 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 a17" order="S"/>
                  <bond atomRefs2="a16 a31" order="S"/>
                  <bond atomRefs2="a17 a32" order="S"/>
               </bondArray>
               <formula concise="C16H15N"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">206.1778999999999</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/C16H15N/c1-2-7-14-11(5-1)9-12-10-17-16(14)15-8-4-3-6-13(12)15/h1-8,12,16-17H,9-10H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,16,14,15,13,10,12,11,5,4,9,2,6,8,7,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,13.3,14.3,15.3/rA:32NCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s1;s1s2;s2;s2;s3s6;s3;s5s8;s6;s7;s8;s9;s10;s11s14;s12;s13s16;s2;s3;s4;s4;s5;s5;s1;s10;s11;s12;s13;s14;s15;s16;s17;/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-2235.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=000216066-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">000216066</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="32">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="32">14 12 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="32">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 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="32">2 0 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="32">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">0.000472 0.000135 0.016701 0.005442</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">NO YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-4.875273e-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">1148.2739170638</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">200</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">468</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">200</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">59</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="N"
                                 id="a1"
                                 x3="-0.141056"
                                 y3="1.071719"
                                 z3="-2.029031">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-0.778796"
                                 y3="1.773394"
                                 z3="0.354042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.01288"
                                 y3="-0.250514"
                                 z3="-1.338261">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.386464"
                                 y3="2.214874"
                                 z3="-1.101239">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.500865"
                                 y3="1.50339"
                                 z3="1.198184">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.672659"
                                 y3="0.545908"
                                 z3="0.32619">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.232941"
                                 y3="-0.529282"
                                 z3="-0.494454">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.308322"
                                 y3="-0.298479"
                                 z3="-0.52046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.515312"
                                 y3="0.498665"
                                 z3="0.642516">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.863165"
                                 y3="0.413832"
                                 z3="1.072644">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.980267"
                                 y3="-1.72523"
                                 z3="-0.553236">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.331109"
                                 y3="-1.187848"
                                 z3="-0.937807">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.741242"
                                 y3="0.368031"
                                 z3="1.346264">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.608641"
                                 y3="-0.788938"
                                 z3="1.019805">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.165032"
                                 y3="-1.85986"
                                 z3="0.209093">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.543811"
                                 y3="-1.309791"
                                 z3="-0.228672">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.749454"
                                 y3="-0.523832"
                                 z3="0.927812">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.312136"
                                 y3="2.613467"
                                 z3="0.839505">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.094039"
                                 y3="-1.014904"
                                 z3="-2.132529">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.190517"
                                 y3="2.844568"
                                 z3="-1.526524">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.523615"
                                 y3="2.843897"
                                 z3="-1.034612">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.191993"
                                 y3="1.171397"
                                 z3="2.210496">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.023426"
                                 y3="2.472278"
                                 z3="1.337409">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.893238"
                                 y3="0.998447"
                                 z3="-2.72813">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.207181"
                                 y3="1.246191"
                                 z3="1.699473">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.638593"
                                 y3="-2.552418"
                                 z3="-1.188315">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.170663"
                                 y3="-1.790901"
                                 z3="-1.840016">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.90276"
                                 y3="0.983142"
                                 z3="2.241245">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.52971"
                                 y3="-0.889639"
                                 z3="1.605017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.740878"
                                 y3="-2.791487"
                                 z3="0.168437">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="4.317231"
                                 y3="-2.005111"
                                 z3="-0.57319">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="4.684454"
                                 y3="-0.60297"
                                 z3="1.493747">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a13 a17" 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 a17" order="S"/>
                           <bond atomRefs2="a16 a31" order="S"/>
                           <bond atomRefs2="a17 a32" order="S"/>
                        </bondArray>
                        <formula concise="C16H15N"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">206.1778999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H15N/c1-2-7-14-11(5-1)9-12-10-17-16(14)15-8-4-3-6-13(12)15/h1-8,12,16-17H,9-10H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,16,14,15,13,10,12,11,5,4,9,2,6,8,7,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,13.3,14.3,15.3/rA:32NCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s1;s1s2;s2;s2;s3s6;s3;s5s8;s6;s7;s8;s9;s10;s11s14;s12;s13s16;s2;s3;s4;s4;s5;s5;s1;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="528">0.000000 2.564780 0.000000 1.499720 2.754423 0.000000 1.492591 1.570564 2.508743 0.000000 3.318632 1.556602 3.122157 2.565328 0.000000 2.858208 1.518713 2.499145 2.545054 2.530089 0.000000 2.471911 2.495698 1.530291 2.935150 3.162730 1.422267 0.000000 2.500785 3.068138 1.532733 3.086511 2.617720 3.211861 2.551855 0.000000 3.195170 2.640281 2.596546 3.098840 1.532104 3.203975 3.146787 1.425060 0.000000 4.178885 2.590249 3.811227 3.755472 3.538304 1.411362 2.450080 4.521800 4.400371 0.000000 3.658359 3.808813 2.600709 4.285433 4.432547 2.454808 1.411468 3.584900 4.312146 2.828176 0.000000 3.522501 4.484344 2.532419 4.357801 3.892944 4.542439 3.651400 1.418185 2.450974 5.795496 4.361724 0.000000 4.493933 3.917935 3.877271 4.379914 2.516000 4.533731 4.470743 2.445844 1.419588 5.611269 5.502953 2.793913 0.000000 4.978111 3.875153 4.354973 4.889186 4.708994 2.451722 2.829196 5.175857 5.296712 1.416045 2.450041 6.266738 6.462675 0.000000 4.769464 4.349215 3.883738 5.103025 5.072332 2.833480 2.449161 4.793856 5.258908 2.450820 1.415252 5.654604 6.414104 1.414538 0.000000 4.742481 5.341397 3.849770 5.350860 4.382856 5.564445 4.847390 2.470891 2.853820 6.761186 5.549177 1.410102 2.437135 7.279255 6.745575 0.000000 5.140503 5.109942 4.378559 5.359419 3.838758 5.559281 5.181422 2.847350 2.473517 6.680338 6.038755 2.435807 1.409615 7.363444 7.078958 1.413321 0.000000 3.460768 1.107180 3.834152 2.186832 2.155898 2.160618 3.415053 4.146774 3.536333 2.701562 4.605477 5.557164 4.661401 4.108869 4.882755 6.333496 5.955681 0.000000 2.102374 3.836598 1.105324 3.424311 4.195350 3.406267 2.163329 2.141615 3.465802 4.589060 2.702124 2.541998 4.584997 4.868070 4.101059 3.951273 4.792588 4.896467 0.000000 2.120584 2.203056 3.326130 1.106292 3.476142 2.991462 3.528432 4.139457 4.186825 3.932163 4.738570 5.385983 5.463046 5.053066 5.389130 6.430939 6.463219 2.380397 4.112524 0.000000 2.138053 2.184173 3.150942 1.108311 2.604391 3.457767 3.841301 3.279427 3.048989 4.670763 5.232406 4.419431 4.088564 5.873130 6.105592 5.198485 5.059520 2.633514 4.034886 1.783319 0.000000 4.253757 2.179737 3.827217 3.520092 1.109233 2.723742 3.498500 3.296187 2.159237 3.347029 4.554929 4.478132 2.809086 4.439085 4.946084 4.831203 4.144226 2.494311 4.863268 4.321592 3.665782 0.000000 3.827597 2.168745 3.948925 2.828613 1.109593 3.464439 4.178071 3.348124 2.149413 4.406006 5.496889 4.503683 2.716399 5.673839 6.130554 4.807182 4.071323 2.392215 5.006463 3.638991 2.452426 1.773655 0.000000 1.029508 3.180161 2.076702 2.093631 4.196955 3.184519 2.727391 3.376787 4.172787 4.320679 3.651056 4.287372 5.496140 4.961368 4.685963 5.591302 6.102281 3.938500 2.320138 2.222700 2.877701 5.059413 4.730157 0.000000 4.830456 2.825806 4.672980 4.091305 3.750606 2.175100 3.444306 5.263447 4.896723 1.097307 3.925476 6.599428 6.023260 2.182858 3.445368 7.471725 7.219641 2.490017 5.540293 4.126597 4.893539 3.438186 4.419549 5.001937 0.000000 4.010460 4.672340 2.837007 4.929755 5.169356 3.448842 2.176942 3.769692 4.754805 3.925577 1.097409 4.205156 5.842608 3.444814 2.182293 5.415011 6.133857 5.559226 2.501500 5.426105 5.815409 5.363745 6.221993 3.941475 5.022870 0.000000 3.684340 5.120293 2.698255 4.809462 4.782388 4.992419 3.871271 2.170756 3.440140 6.219635 4.346301 1.096994 3.890878 6.525554 5.716051 2.171044 3.429128 6.221590 2.236091 5.734403 4.984255 5.394163 5.439382 4.237534 7.118505 3.938915 0.000000 5.244799 4.211875 4.763001 4.848542 2.669782 4.979264 5.184158 3.436830 2.171558 5.910637 6.244066 3.891832 1.097926 6.857881 7.002171 3.430594 2.170937 4.731615 5.568752 5.866507 4.455780 2.717470 2.562487 6.253361 6.139551 6.699698 4.988785 0.000000 6.026070 4.767184 5.450366 5.841944 5.585587 3.443680 3.925089 6.240973 6.276630 2.181703 3.443244 7.322958 7.383457 1.095893 2.179972 8.289794 8.314865 4.817732 5.946764 5.907712 6.814912 5.187384 6.497032 5.963636 2.513916 4.350413 7.587854 7.691145 0.000000 5.719436 5.444862 4.776754 6.158557 6.123621 3.929456 3.441910 5.673102 6.219114 3.444131 2.181162 6.376869 7.306689 2.180027 1.095984 7.444448 7.862823 5.963443 4.812201 6.414230 7.168736 5.944908 7.195298 5.555426 4.351063 2.513470 6.323083 7.917214 2.510586 0.000000 5.609160 6.411423 4.710773 6.341282 5.478320 6.572318 5.743577 3.459611 3.949378 7.753589 6.303746 2.178427 3.435091 8.175338 7.524448 1.095601 2.183933 7.417327 4.609490 7.400238 6.173922 5.903956 5.877632 6.388593 8.506041 6.012467 2.501697 4.341823 9.179174 8.130284 0.000000 6.204844 6.065734 5.474313 6.355187 4.693243 6.564754 6.242911 3.943097 3.461453 7.627435 7.061736 3.434060 2.177307 8.308708 8.052611 2.183435 1.095797 6.836124 5.864425 7.451365 5.965406 4.883064 4.783797 7.176310 8.107997 7.139659 4.341002 2.499788 9.219294 8.805241 2.524496 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C16H15N</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="N"
                                 id="a1"
                                 x3="0.097605"
                                 y3="0.647211"
                                 z3="2.169944">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="0.749372"
                                 y3="1.784782"
                                 z3="-0.034421">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.034608"
                                 y3="-0.525392"
                                 z3="1.244373">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.338426"
                                 y3="1.94491"
                                 z3="1.472945">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.519166"
                                 y3="1.663717"
                                 z3="-0.928382">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.657054"
                                 y3="0.582083"
                                 z3="-0.224472">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.222157"
                                 y3="-0.630831"
                                 z3="0.377645">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.321735"
                                 y3="-0.433318"
                                 z3="0.417272">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.527074"
                                 y3="0.563654"
                                 z3="-0.580064">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.855908"
                                 y3="0.602197"
                                 z3="-0.968975">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.982665"
                                 y3="-1.809687"
                                 z3="0.222178">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.338025"
                                 y3="-1.394458"
                                 z3="0.650962">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.744804"
                                 y3="0.554015"
                                 z3="-1.309634">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.614701"
                                 y3="-0.582277"
                                 z3="-1.131568">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.175957"
                                 y3="-1.789193"
                                 z3="-0.538463">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.542579"
                                 y3="-1.394432"
                                 z3="-0.082141">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.746503"
                                 y3="-0.409641"
                                 z3="-1.075156">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.277474"
                                 y3="2.705407"
                                 z3="-0.349708">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.11433"
                                 y3="-1.424572"
                                 z3="1.88223">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.131156"
                                 y3="2.492513"
                                 z3="2.01663">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.578196"
                                 y3="2.566591"
                                 z3="1.513786">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.197062"
                                 y3="1.528215"
                                 z3="-1.981134">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.051562"
                                 y3="2.636543"
                                 z3="-0.891505">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.844037"
                                 y3="0.452795"
                                 z3="2.8518">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.196113"
                                 y3="1.539639"
                                 z3="-1.426738">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.644666"
                                 y3="-2.743555"
                                 z3="0.689032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.179038"
                                 y3="-2.152801"
                                 z3="1.427515">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.90507"
                                 y3="1.322855"
                                 z3="-2.076862">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.542284"
                                 y3="-0.56383"
                                 z3="-1.714862">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.76212"
                                 y3="-2.706614"
                                 z3="-0.664687">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.311093"
                                 y3="-2.148992"
                                 z3="0.118771">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.675213"
                                 y3="-0.39144"
                                 z3="-1.656478">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a13 a17" 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 a17" order="S"/>
                           <bond atomRefs2="a16 a31" order="S"/>
                           <bond atomRefs2="a17 a32" order="S"/>
                        </bondArray>
                        <formula concise="C16H15N"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">206.1778999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H15N/c1-2-7-14-11(5-1)9-12-10-17-16(14)15-8-4-3-6-13(12)15/h1-8,12,16-17H,9-10H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,16,14,15,13,10,12,11,5,4,9,2,6,8,7,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,13.3,14.3,15.3/rA:32NCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s1;s1s2;s2;s2;s3s6;s3;s5s8;s6;s7;s8;s9;s10;s11s14;s12;s13s16;s2;s3;s4;s4;s5;s5;s1;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8743172 0.3732280 0.3468631</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= 8778 NPrTT= 44953 LenC2= 8263 LenP2D= 28149.</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= 200 RedAO= T EigKep= 5.43D-04 NBF= 200</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 197 198 198 198 198 MxSgAt= 32 MxSgA2= 32.</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">-672.300800356559</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-672.385782480126</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.084982123567</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-672.524226526024</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.138444045897</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-672.524796316989</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000569790966</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-672.529182038265</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004385721276</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-672.529254050140</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000072011875</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-672.529315147861</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000061097721</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-672.529662269312</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000347121451</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-672.529663327320</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001058008</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-672.529663150235</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000177085</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-672.529663773076</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000622841</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-672.529663801793</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000028718</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-672.529663802938</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001145</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-672.529663803166</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000227</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-672.529663803196</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000031</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-672.529663803215</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000019</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">-672.529663803</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">6.689581225400e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.858144005310e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.368382301903e+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=206216596.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      141346 IEndB=      141346 NGot=   939524096 MDV=   737367701</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   737367701 LenY=   737327260</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=  20100 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=    32.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     33 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=11111111111111111111111111111111</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= 939523572 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=206084698.</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= 20100 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 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">96 vectors produced by pass 0 Test12= 8.40D-15 1.01D-09 XBig12= 3.39D+02 9.23D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 96 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">96 vectors produced by pass 1 Test12= 8.40D-15 1.01D-09 XBig12= 5.66D+01 1.46D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">96 vectors produced by pass 2 Test12= 8.40D-15 1.01D-09 XBig12= 2.52D-01 4.72D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">96 vectors produced by pass 3 Test12= 8.40D-15 1.01D-09 XBig12= 5.01D-05 6.21D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">61 vectors produced by pass 4 Test12= 8.40D-15 1.01D-09 XBig12= 2.09D-08 1.49D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 5 Test12= 8.40D-15 1.01D-09 XBig12= 3.30D-12 1.18D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 8.40D-15 1.01D-09 XBig12= 1.77D-15 2.84D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.07D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 451 with 99 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 166.49 Bohr**3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">End of Minotr F.D. properties file 721 does not exist.</array>
                  </list>
               </module>
               <module cmlx:templateRef="l601.polariz">
                  <array dataType="xsd:double" dictRef="g:l601.pol.exact" size="6">204.929 2.375 163.764 -6.137 -16.074 130.784</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">346.247 10.278 333.883 -20.390 -58.815 251.109</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">PT2358.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-11-23T02:09:03.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="59">-13.98041 -9.93416 -9.91938 -9.91085 -9.91044 -9.90751 -9.90652 -9.90440 -9.90249 -9.90216 -9.90174 -9.90132 -9.90129 -9.89982 -9.89855 -9.89776 -9.89686 -0.83628 -0.77258 -0.77022 -0.72739 -0.69851 -0.68127 -0.66849 -0.65598 -0.60628 -0.59058 -0.55519 -0.54716 -0.53532 -0.50336 -0.49446 -0.45714 -0.45096 -0.43774 -0.40980 -0.40665 -0.40067 -0.39598 -0.38643 -0.37577 -0.37041 -0.36546 -0.35989 -0.34134 -0.33684 -0.32555 -0.31978 -0.31440 -0.30061 -0.29144 -0.28741 -0.28500 -0.27964 -0.22440 -0.21807 -0.21318 -0.20469 -0.16709</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="141">-0.03983 -0.03628 -0.02906 -0.02212 0.06660 0.08723 0.09285 0.09566 0.10607 0.10954 0.11313 0.12064 0.12727 0.13137 0.13351 0.14003 0.14284 0.14695 0.15150 0.16499 0.17419 0.18454 0.18675 0.19117 0.19588 0.20812 0.21293 0.22179 0.22830 0.23438 0.24756 0.25072 0.25683 0.26785 0.28027 0.28301 0.28576 0.29804 0.30657 0.31093 0.31384 0.31901 0.34018 0.34074 0.34797 0.35653 0.35838 0.36465 0.37091 0.37581 0.37870 0.38608 0.39143 0.39475 0.39795 0.40510 0.40827 0.42243 0.42479 0.42867 0.43744 0.44986 0.45578 0.45954 0.46607 0.47676 0.49095 0.50979 0.52286 0.53372 0.54295 0.54822 0.56215 0.57856 0.59031 0.60037 0.60737 0.61733 0.62462 0.63249 0.63665 0.66899 0.68726 0.69715 0.71359 0.72610 0.73796 0.75721 0.78106 0.79523 0.80997 0.83697 0.89270 0.90804 0.92630 0.92717 0.94651 0.94903 0.95703 0.98187 0.99976 1.00216 1.03246 1.06042 1.07128 1.10267 1.10312 1.12321 1.13794 1.14163 1.15379 1.19512 1.19929 1.21893 1.23697 1.27151 1.29259 1.32262 1.32756 1.37741 1.46944 1.47821 1.49653 1.68340 22.29658 22.39746 22.52975 22.57042 22.58440 22.58605 22.59362 22.64617 22.67509 22.69512 22.70090 22.71255 22.71627 22.74202 22.79963 22.81373 31.53431</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="32">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="32">N C 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</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="32">-0.246668 -0.348765 -0.633127 -0.467674 -0.567080 0.418800 0.368690 0.406787 0.307886 -0.461383 -0.461800 -0.446841 -0.361391 -0.236769 -0.237342 -0.244877 -0.255545 0.219162 0.251614 0.217507 0.222561 0.236378 0.226145 0.263776 0.237823 0.234688 0.225590 0.231406 0.224045 0.224621 0.225943 0.225842</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="17">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="17">N C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="17">0.017108 -0.129603 -0.381514 -0.027606 -0.104557 0.418800 0.368690 0.406787 0.307886 -0.223559 -0.227112 -0.221251 -0.129985 -0.012725 -0.012721 -0.018934 -0.029704</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">4.12645280e-01 2.13915563e-01 -1.63406274e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.04928573e+02 2.37458867e+00 1.63764070e+02 -6.13676053e+00 -1.60738461e+01 1.30784027e+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">-6.9846 -0.0008 -0.0004 0.0004 8.8840 11.0782 46.1000 87.2993 129.5470</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="90">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="90">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="90">46.0682 87.2614 129.5446 140.1825 176.1520 256.7340 306.9098 312.4416 322.7689 326.8482 402.3182 434.8500 445.4345 478.6959 505.0891 540.5552 558.2462 586.3102 601.4838 649.4539 680.1779 701.0351 722.9268 743.7059 757.1522 763.7883 785.7009 812.7665 825.6974 852.5301 869.0555 881.3158 909.1414 931.7385 946.9574 948.2595 967.3569 983.8602 984.6495 1012.8437 1027.7012 1041.3278 1059.2597 1097.2553 1104.2287 1115.5656 1170.0920 1173.0205 1180.3967 1185.0161 1198.6335 1203.1434 1209.3201 1215.9324 1229.9417 1259.2663 1277.9805 1289.7577 1313.6728 1336.2168 1348.0821 1368.8609 1383.3660 1395.3267 1432.0112 1441.5583 1444.9606 1450.0986 1477.1584 1485.5396 1488.5003 1589.6382 1593.7422 1610.8621 1614.5899 2957.3589 2969.5395 3001.6881 3007.1045 3022.0237 3033.1963 3108.5671 3111.3337 3115.8657 3117.2396 3134.6842 3136.3205 3157.0058 3158.9533 3432.3660</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="90">4.2841 3.3614 3.3043 3.9554 2.6404 3.0252 3.8239 3.2182 3.4847 4.2962 4.0134 5.1567 2.9459 4.0953 3.9316 4.4531 3.8711 2.9360 3.5311 3.1599 4.1614 4.6988 2.5177 3.8951 1.5493 1.3578 3.4636 2.3957 2.9871 2.8599 1.6237 1.5152 3.0167 2.2243 1.5408 1.5123 2.5899 1.3227 1.3282 2.4987 2.3889 2.2622 1.9148 2.7469 2.2013 2.5727 1.1224 1.1411 2.0575 2.0384 1.3415 1.3826 1.2299 1.7098 1.4074 1.7072 1.4403 1.4734 1.5026 1.4056 1.4379 1.6468 5.0407 3.9172 1.6808 1.9893 1.2115 1.5495 1.6850 1.6486 1.9422 6.6508 6.6904 6.5240 6.5387 1.0602 1.0634 1.0886 1.0976 1.0864 1.0998 1.0873 1.0863 1.0893 1.0882 1.0928 1.0926 1.1002 1.1006 1.0751</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="90">0.0054 0.0151 0.0327 0.0458 0.0483 0.1175 0.2122 0.1851 0.2139 0.2704 0.3827 0.5745 0.3444 0.5529 0.5910 0.7666 0.7108 0.5947 0.7527 0.7853 1.1343 1.3606 0.7753 1.2693 0.5233 0.4667 1.2598 0.9324 1.1999 1.2247 0.7225 0.6934 1.4691 1.1377 0.8141 0.8012 1.4279 0.7543 0.7587 1.5103 1.4866 1.4453 1.2659 1.9485 1.5814 1.8864 0.9054 0.9251 1.6891 1.6865 1.1356 1.1792 1.0598 1.4894 1.2544 1.5950 1.3860 1.4440 1.5278 1.4786 1.5396 1.8180 5.6835 4.4935 2.0308 2.4356 1.4904 1.9197 2.1662 2.1436 2.5353 9.9019 10.0125 9.9743 10.0430 5.4631 5.5249 5.7790 5.8477 5.8459 5.9619 6.1901 6.1956 6.2311 6.2302 6.3269 6.3324 6.4605 6.4708 7.4628</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="90">0.1114 1.6255 0.3630 0.1673 7.5644 2.2927 1.1649 2.9844 3.7279 1.7490 0.8796 1.2205 5.1240 0.1351 19.4870 0.8359 2.5821 39.6589 20.2609 102.0252 13.0497 3.0884 13.9624 5.8236 35.6018 88.0174 3.5761 10.2252 3.6993 2.5181 1.3147 0.2075 12.0253 3.4339 0.5758 2.9999 5.5826 0.0349 0.0630 3.6721 5.7260 5.3230 0.6233 2.6454 4.6874 19.7422 0.5068 0.7287 4.6188 2.3651 5.1690 0.2197 6.8399 1.0334 0.5833 2.3059 3.1308 0.3684 1.0128 0.7578 2.1043 0.9033 1.3673 0.9298 8.3955 3.6913 13.7432 6.9551 10.0595 16.7333 12.3476 1.1467 0.8703 0.1150 0.6937 23.5184 59.7543 38.2698 46.9245 19.2156 43.4688 11.5946 11.5053 2.4358 3.4902 25.4495 32.4281 42.6031 33.6499 3.4954</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="32">7 6 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</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="8640">0.00 -0.09 -0.06 -0.02 -0.04 -0.05 0.01 -0.08 -0.09 -0.11 -0.07 -0.07 0.03 -0.09 -0.11 0.03 -0.01 -0.01 0.03 -0.03 -0.07 -0.01 -0.04 -0.05 -0.02 -0.03 -0.04 0.09 0.05 0.08 0.08 0.00 -0.03 -0.06 0.03 0.02 -0.08 0.05 0.05 0.15 0.08 0.12 0.14 0.05 0.06 -0.12 0.11 0.12 -0.13 0.12 0.14 -0.04 -0.02 -0.02 0.02 -0.09 -0.11 -0.20 0.02 -0.03 -0.18 -0.18 -0.12 0.08 -0.21 -0.08 0.05 -0.08 -0.24 0.07 -0.07 -0.13 0.09 0.07 0.13 0.08 -0.02 -0.07 -0.05 0.02 0.02 -0.09 0.07 0.07 0.20 0.13 0.20 0.19 0.08 0.09 -0.15 0.16 0.18 -0.18 0.19 0.21 -0.03 0.02 -0.06 0.00 -0.02 -0.06 -0.01 0.01 -0.04 0.16 0.01 -0.02 -0.09 0.07 0.06 -0.03 -0.03 -0.09 0.00 -0.01 -0.02 -0.01 -0.02 -0.05 -0.08 0.06 0.05 -0.02 -0.05 -0.07 0.06 0.01 0.11 0.05 -0.10 -0.12 -0.11 0.10 0.11 0.04 -0.03 0.05 0.09 0.00 0.15 0.02 -0.07 -0.08 -0.07 0.04 0.05 0.01 -0.03 -0.10 -0.01 0.02 -0.02 0.31 -0.15 -0.08 0.28 0.18 0.08 -0.19 0.14 0.02 -0.06 0.08 0.18 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               <property>
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                  </module>
               </property>
               <property>
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                             dataType="xsd:string"
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                  </module>
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</module>
