<?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-KIMIK2023</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000125661</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">2-Jul-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)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="N"
                        id="a1"
                        x3="0.0004"
                        y3="-2.4852"
                        z3="-0.8531"/>
                  <atom elementType="C"
                        id="a2"
                        x3="0.7527"
                        y3="-1.9898"
                        z3="0.2991"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.7526"
                        y3="-1.9898"
                        z3="0.2987"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.4644"
                        y3="-0.6713"
                        z3="0.1468"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.4643"
                        y3="-0.6715"
                        z3="0.1463"/>
                  <atom elementType="C" id="a6" x3="0.7503" y3="0.5569" z3="0.0404"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.7504"
                        y3="0.5569"
                        z3="0.0405"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.8747"
                        y3="-0.6564"
                        z3="0.1208"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.8746"
                        y3="-0.6565"
                        z3="0.1200"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.5063"
                        y3="1.7428"
                        z3="-0.0796"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.5065"
                        y3="1.7427"
                        z3="-0.0788"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.5891"
                        y3="0.5304"
                        z3="-0.0012"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.5892"
                        y3="0.5302"
                        z3="-0.0014"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.9036"
                        y3="1.7303"
                        z3="-0.0997"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.9039"
                        y3="1.7302"
                        z3="-0.0987"/>
                  <atom elementType="H"
                        id="a16"
                        x3="1.2311"
                        y3="-2.7611"
                        z3="0.8949"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-1.2311"
                        y3="-2.7613"
                        z3="0.8943"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.0005"
                        y3="-1.8043"
                        z3="-1.6119"/>
                  <atom elementType="H"
                        id="a19"
                        x3="3.4240"
                        y3="-1.5926"
                        z3="0.2006"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-3.4240"
                        y3="-1.5928"
                        z3="0.1994"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.0321"
                        y3="2.7161"
                        z3="-0.1648"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.0324"
                        y3="2.7160"
                        z3="-0.1633"/>
                  <atom elementType="H"
                        id="a23"
                        x3="4.6744"
                        y3="0.5159"
                        z3="-0.0175"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-4.6745"
                        y3="0.5156"
                        z3="-0.0178"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.4515"
                        y3="2.6635"
                        z3="-0.1945"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.4517"
                        y3="2.6634"
                        z3="-0.1930"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a18" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a15 a26" order="S"/>
               </bondArray>
               <formula concise="C 14 H 11 N 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">182.15649999999994</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/C14H11N/c1-3-7-11-9(5-1)10-6-2-4-8-12(10)14-13(11)15-14/h1-8,13-15H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,12,13,10,11,8,9,6,7,4,5,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:26NCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:s1;s1s2;s2;s3;s4;s5s6;s4;s5;s6;s7;s8;s9;s10s12;s11s13;s2;s3;s1;s8;s9;s10;s11;s12;s13;s14;s15;/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-29850.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=000125661.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-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=-1,14=-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=-1,14=-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">000125661</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="26">14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">2 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="26">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="29">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="29">1 1 1 2 2 2 3 3 4 4 5 5 6 6 7 8 8 9 9 10 10 11 11 12 12 13 13 14 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="29">2 3 18 3 4 16 5 17 6 8 7 9 7 10 11 12 19 13 20 14 21 15 22 14 23 15 24 25 26</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="29">1.4625 1.4626 1.0195 1.5053 1.506 1.0857 1.5059 1.0858 1.4247 1.4106 1.4247 1.4106 1.5007 1.4115 1.4114 1.3906 1.0884 1.3906 1.0885 1.3975 1.086 1.3976 1.0859 1.3854 1.0855 1.3853 1.0855 1.0863 1.0862</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="29">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="48">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="48">2 3 1 1 3 3 4 1 1 2 2 5 2 2 6 3 3 7 4 4 7 5 5 6 4 4 12 5 5 13 6 6 14 7 7 15 8 8 14 9 9 15 10 10 12 11 11 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="48">1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 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</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="48">18 18 4 16 4 16 16 5 17 5 17 17 6 8 8 7 9 9 7 10 10 6 11 11 12 19 19 13 20 20 14 21 21 15 22 22 14 23 23 15 24 24 12 25 25 13 26 26</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="48">111.1051 111.0981 117.3848 114.7305 118.1991 116.1538 117.9835 117.3972 114.7216 118.206 116.1391 117.9874 121.6966 118.9187 119.3825 121.7023 118.9275 119.3678 120.0813 117.5285 122.3854 120.072 117.5314 122.3917 121.618 119.6133 118.7684 121.6332 119.6114 118.7552 121.9539 121.7206 116.3252 121.9598 121.7167 116.3232 119.4201 120.2353 120.3446 119.4163 120.2405 120.3431 120.0961 119.8593 120.0445 120.0904 119.8549 120.0545</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="48">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="72">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="72">18 18 18 18 4 4 16 16 1 1 3 3 16 16 1 1 2 2 17 17 2 2 8 8 2 2 6 6 3 3 9 9 3 3 7 7 4 4 10 10 4 4 7 7 5 5 6 6 4 4 19 19 5 5 20 20 6 6 21 21 7 7 22 22 8 8 23 23 9 9 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="72">1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="72">2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 8 8 8 8 7 7 7 7 9 9 9 9 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 14 14 14 14 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="72">4 16 5 17 5 17 5 17 6 8 6 8 6 8 7 9 7 9 7 9 7 10 7 10 12 19 12 19 6 11 6 11 13 20 13 20 5 11 5 11 14 21 14 21 15 22 15 22 14 23 14 23 15 24 15 24 12 25 12 25 13 26 13 26 10 25 10 25 11 26 11 26</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="72">-4.6586 -149.7823 4.6489 149.7853 -0.0109 -148.923 148.9074 -0.0047 69.3587 -111.1877 1.6828 -178.8636 -146.6654 32.7881 -69.3625 111.2053 -1.6832 178.8846 146.6529 -32.7793 -1.6921 179.0909 178.8568 -0.3602 -179.2127 0.6069 0.2537 -179.9267 1.736 -179.0515 -178.8343 0.3782 179.1781 -0.6236 -0.2676 179.9307 -0.033 -179.206 179.1448 -0.0282 0.2204 -179.9868 -178.9773 0.8154 -0.2147 179.9743 178.9782 -0.8328 0.0126 179.9202 -179.8085 0.0991 -0.0273 -179.9122 179.776 -0.1089 0.0412 179.9343 -179.7622 0.131 -0.0758 -179.9319 179.7449 -0.1112 -0.1609 179.9462 179.9316 0.0387 0.1995 -179.9447 -179.9158 -0.0599</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="72">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                  </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">156</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">156</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">26</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 6328 NPrTT= 32733 LenC2= 5975 LenP2D= 20855.</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= 172 RedAO= T EigKep= 3.28D-04 NBF= 172</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 5 out of a maximum of 156</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="72">0.00995 0.01135 0.01412 0.01419 0.01510 0.01670 0.02011 0.02032 0.02034 0.02044 0.02051 0.02077 0.02081 0.02190 0.02194 0.02203 0.02205 0.02220 0.02250 0.02557 0.02660 0.03124 0.04487 0.11743 0.12790 0.15758 0.15918 0.15997 0.15998 0.15999 0.15999 0.16000 0.16001 0.16139 0.17531 0.21003 0.21995 0.21999 0.22556 0.22831 0.24455 0.24894 0.25861 0.26590 0.27860 0.28964 0.30913 0.31945 0.34105 0.34993 0.35023 0.35248 0.35250 0.35276 0.35283 0.35310 0.35335 0.35482 0.36019 0.37981 0.39834 0.40857 0.41526 0.43287 0.44166 0.45042 0.45296 0.45422 0.46179 0.47494 0.47503 0.49320</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.48861583D-06.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00217607 0.00000290 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000268 0.00000111 0.00000111</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="149">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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="149">2.89566 2.89565 1.96953 2.88012 2.81413 2.06929 2.81413 2.06929 2.70974 2.67816 2.70973 2.67816 2.81797 2.69002 2.69003 2.66216 2.07219 2.66216 2.07218 2.66120 2.06735 2.66120 2.06735 2.67475 2.06978 2.67476 2.06978 2.07026 2.07027 1.91890 1.91890 2.09555 1.96046 2.06434 2.07271 2.01971 2.09557 1.96045 2.06435 2.07270 2.01970 2.11439 2.07170 2.09686 2.11439 2.07169 2.09686 2.09841 2.05447 2.12883 2.09841 2.05447 2.12883 2.11426 2.07384 2.09494 2.11425 2.07384 2.09495 2.12426 2.09561 2.06325 2.12426 2.09561 2.06326 2.07988 2.10086 2.10241 2.07988 2.10086 2.10241 2.09595 2.09033 2.09687 2.09596 2.09033 2.09686 -0.09423 -2.55940 0.09424 2.55942 -0.00002 -2.60089 2.60086 0.00000 1.10508 -2.01295 -0.11764 3.04752 -2.73461 0.43055 -1.10507 2.01297 0.11766 -3.04748 2.73462 -0.43053 0.11994 -3.07884 -3.04556 0.03885 3.08631 -0.03694 -0.03197 3.12798 -0.11992 3.07887 3.04556 -0.03883 -3.08632 0.03693 0.03196 -3.12798 -0.00002 3.08188 -3.08192 -0.00003 -0.01751 3.13563 3.06583 -0.06422 0.01749 -3.13565 -3.06585 0.06420 0.00224 -3.13105 3.12526 -0.00803 -0.00225 3.13104 -3.12527 0.00802 -0.01163 3.13915 3.11863 -0.01378 0.01164 -3.13915 -3.11861 0.01378 0.01948 -3.13133 -3.13042 0.00195 -0.01948 3.13135 3.13043 -0.00193</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="149">0.00015 0.00015 -0.00004 -0.00002 0.00004 -0.00010 0.00004 -0.00010 -0.00009 -0.00006 -0.00009 -0.00006 -0.00017 -0.00025 -0.00025 -0.00007 -0.00004 -0.00007 -0.00004 0.00000 0.00002 0.00000 0.00002 -0.00017 -0.00003 -0.00017 -0.00003 -0.00005 -0.00005 -0.00012 -0.00012 -0.00014 -0.00004 -0.00004 -0.00014 0.00020 -0.00014 -0.00004 -0.00004 -0.00014 0.00020 0.00002 0.00009 -0.00011 0.00002 0.00009 -0.00011 0.00002 0.00014 -0.00016 0.00002 0.00014 -0.00016 0.00000 0.00003 -0.00003 0.00001 0.00002 -0.00003 -0.00005 0.00005 0.00000 -0.00005 0.00005 0.00000 0.00005 -0.00002 -0.00002 0.00005 -0.00002 -0.00002 -0.00003 0.00001 0.00002 -0.00003 0.00001 0.00002 -0.00012 -0.00023 0.00012 0.00023 0.00000 -0.00010 0.00010 0.00000 0.00002 0.00001 0.00004 0.00004 0.00004 0.00004 -0.00002 -0.00001 -0.00004 -0.00004 -0.00004 -0.00004 -0.00004 -0.00002 -0.00003 -0.00002 0.00002 0.00002 0.00001 0.00001 0.00004 0.00002 0.00003 0.00002 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00003 -0.00003 0.00000 0.00001 0.00001 0.00003 0.00003 -0.00001 -0.00001 -0.00003 -0.00003 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00002 0.00001 0.00000 -0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="149">0.00066 0.00066 0.00013 0.00008 -0.00022 -0.00021 -0.00022 -0.00021 0.00022 0.00010 0.00022 0.00010 0.00070 0.00016 0.00016 -0.00026 -0.00006 -0.00026 -0.00006 -0.00007 -0.00018 -0.00007 -0.00018 -0.00017 -0.00007 -0.00017 -0.00007 -0.00006 -0.00006 -0.00203 -0.00204 -0.00117 -0.00030 0.00016 -0.00062 0.00104 -0.00118 -0.00030 0.00016 -0.00061 0.00104 -0.00015 0.00016 -0.00001 -0.00015 0.00016 -0.00001 -0.00006 -0.00024 0.00028 -0.00006 -0.00024 0.00028 0.00006 0.00008 -0.00013 0.00006 0.00008 -0.00013 0.00014 0.00021 -0.00034 0.00014 0.00021 -0.00034 0.00007 0.00004 -0.00011 0.00007 0.00004 -0.00011 -0.00003 0.00016 -0.00013 -0.00003 0.00016 -0.00013 -0.00215 -0.00197 0.00214 0.00197 0.00001 -0.00146 0.00147 0.00001 -0.00066 -0.00065 -0.00044 -0.00044 -0.00136 -0.00136 0.00066 0.00065 0.00044 0.00043 0.00136 0.00135 0.00043 0.00019 0.00043 0.00019 0.00000 -0.00012 0.00001 -0.00012 -0.00044 -0.00020 -0.00043 -0.00020 0.00000 0.00013 -0.00001 0.00012 0.00001 -0.00026 0.00027 0.00001 -0.00016 -0.00058 -0.00041 -0.00083 0.00017 0.00060 0.00042 0.00085 -0.00025 -0.00076 -0.00012 -0.00064 0.00025 0.00077 0.00013 0.00064 -0.00008 -0.00045 0.00034 -0.00003 0.00008 0.00045 -0.00035 0.00002 0.00028 0.00066 0.00080 0.00117 -0.00029 -0.00067 -0.00080 -0.00118</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="149">0.00075 0.00075 -0.00002 -0.00029 0.00004 -0.00019 0.00004 -0.00019 -0.00031 -0.00021 -0.00030 -0.00021 -0.00088 -0.00068 -0.00068 0.00001 -0.00008 0.00000 -0.00007 0.00006 0.00018 0.00006 0.00018 -0.00021 -0.00003 -0.00022 -0.00003 -0.00010 -0.00010 -0.00154 -0.00155 -0.00041 -0.00024 0.00005 -0.00165 0.00132 -0.00042 -0.00023 0.00005 -0.00165 0.00132 -0.00001 0.00043 -0.00041 -0.00001 0.00044 -0.00042 0.00026 0.00070 -0.00087 0.00025 0.00071 -0.00087 -0.00002 0.00010 -0.00008 -0.00002 0.00009 -0.00008 -0.00030 0.00011 0.00018 -0.00030 0.00011 0.00018 0.00019 -0.00013 -0.00005 0.00019 -0.00013 -0.00005 -0.00012 -0.00003 0.00016 -0.00013 -0.00003 0.00016 -0.00145 -0.00292 0.00145 0.00291 0.00001 0.00015 -0.00014 0.00000 0.00297 0.00260 0.00285 0.00248 0.00389 0.00352 -0.00298 -0.00261 -0.00286 -0.00249 -0.00389 -0.00352 -0.00290 -0.00116 -0.00251 -0.00078 0.00085 0.00109 0.00048 0.00072 0.00289 0.00115 0.00251 0.00077 -0.00084 -0.00109 -0.00048 -0.00072 0.00000 0.00188 -0.00186 0.00001 0.00025 0.00073 0.00206 0.00254 -0.00024 -0.00073 -0.00205 -0.00254 0.00039 -0.00016 0.00015 -0.00040 -0.00039 0.00016 -0.00014 0.00041 0.00059 0.00030 0.00011 -0.00017 -0.00060 -0.00031 -0.00012 0.00017 -0.00091 -0.00062 -0.00036 -0.00008 0.00091 0.00062 0.00036 0.00007</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="149">0.00141 0.00141 0.00011 -0.00021 -0.00017 -0.00040 -0.00018 -0.00040 -0.00009 -0.00011 -0.00009 -0.00011 -0.00018 -0.00052 -0.00052 -0.00025 -0.00014 -0.00025 -0.00014 -0.00001 0.00000 -0.00001 0.00000 -0.00039 -0.00010 -0.00039 -0.00010 -0.00016 -0.00017 -0.00358 -0.00359 -0.00158 -0.00054 0.00021 -0.00227 0.00236 -0.00159 -0.00053 0.00021 -0.00227 0.00236 -0.00017 0.00059 -0.00042 -0.00016 0.00060 -0.00043 0.00020 0.00047 -0.00059 0.00020 0.00047 -0.00059 0.00003 0.00018 -0.00021 0.00004 0.00017 -0.00021 -0.00016 0.00032 -0.00016 -0.00015 0.00032 -0.00016 0.00026 -0.00009 -0.00016 0.00026 -0.00008 -0.00017 -0.00015 0.00013 0.00003 -0.00016 0.00013 0.00004 -0.00360 -0.00489 0.00359 0.00488 0.00001 -0.00131 0.00132 0.00000 0.00231 0.00195 0.00241 0.00204 0.00252 0.00216 -0.00232 -0.00196 -0.00242 -0.00206 -0.00253 -0.00217 -0.00247 -0.00097 -0.00208 -0.00058 0.00084 0.00096 0.00048 0.00060 0.00245 0.00095 0.00208 0.00057 -0.00084 -0.00096 -0.00048 -0.00060 0.00001 0.00162 -0.00159 0.00002 0.00009 0.00015 0.00165 0.00171 -0.00008 -0.00013 -0.00164 -0.00169 0.00014 -0.00092 0.00002 -0.00104 -0.00013 0.00093 -0.00002 0.00105 0.00051 -0.00015 0.00046 -0.00020 -0.00052 0.00015 -0.00047 0.00019 -0.00062 0.00003 0.00044 0.00109 0.00063 -0.00005 -0.00044 -0.00111</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="149">2.89708 2.89707 1.96964 2.87991 2.81396 2.06889 2.81396 2.06889 2.70965 2.67804 2.70965 2.67805 2.81779 2.68950 2.68950 2.66191 2.07205 2.66191 2.07205 2.66119 2.06734 2.66119 2.06734 2.67437 2.06967 2.67437 2.06967 2.07010 2.07010 1.91531 1.91532 2.09397 1.95992 2.06455 2.07043 2.02207 2.09398 1.95992 2.06455 2.07043 2.02206 2.11423 2.07229 2.09644 2.11423 2.07229 2.09644 2.09861 2.05493 2.12825 2.09861 2.05493 2.12825 2.11429 2.07401 2.09473 2.11429 2.07401 2.09473 2.12411 2.09593 2.06309 2.12411 2.09593 2.06309 2.08014 2.10078 2.10225 2.08014 2.10078 2.10225 2.09580 2.09046 2.09690 2.09580 2.09046 2.09690 -0.09782 -2.56429 0.09783 2.56429 -0.00001 -2.60219 2.60218 0.00000 1.10739 -2.01100 -0.11523 3.04956 -2.73209 0.43271 -1.10738 2.01101 0.11524 -3.04955 2.73209 -0.43270 0.11747 -3.07981 -3.04764 0.03826 3.08715 -0.03597 -0.03148 3.12858 -0.11747 3.07982 3.04764 -0.03826 -3.08715 0.03597 0.03148 -3.12858 0.00000 3.08350 -3.08351 -0.00001 -0.01742 3.13578 3.06748 -0.06251 0.01741 -3.13578 -3.06748 0.06251 0.00238 -3.13197 3.12529 -0.00907 -0.00238 3.13197 -3.12529 0.00906 -0.01112 3.13901 3.11908 -0.01398 0.01112 -3.13900 -3.11908 0.01398 0.01886 -3.13130 -3.12998 0.00305 -0.01886 3.13130 3.12998 -0.00305</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">0.000251 0.000076 0.008340 0.002177</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">-4.749652e-06</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="29">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="29">1 1 1 2 2 2 3 3 4 4 5 5 6 6 7 8 8 9 9 10 10 11 11 12 12 13 13 14 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="29">2 3 18 3 4 16 5 17 6 8 7 9 7 10 11 12 19 13 20 14 21 15 22 14 23 15 24 25 26</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="29">1.5323 1.5323 1.0422 1.5241 1.4892 1.095 1.4892 1.095 1.4339 1.4172 1.4339 1.4172 1.4912 1.4235 1.4235 1.4088 1.0966 1.4088 1.0966 1.4082 1.094 1.4082 1.094 1.4154 1.0953 1.4154 1.0953 1.0955 1.0955</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="29">-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0002|-DE/DX =   -0.0002|-DE/DX =   -0.0003|-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 =   -0.0002|-DE/DX =    0.0|-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="48">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="48">2 3 1 1 3 3 4 1 1 2 2 5 2 2 6 3 3 7 4 4 7 5 5 6 4 4 12 5 5 13 6 6 14 7 7 15 8 8 14 9 9 15 10 10 12 11 11 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="48">1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 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</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="48">18 18 4 16 4 16 16 5 17 5 17 17 6 8 8 7 9 9 7 10 10 6 11 11 12 19 19 13 20 20 14 21 21 15 22 22 14 23 23 15 24 24 12 25 25 13 26 26</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="48">109.9447 109.945 120.0662 112.326 118.278 118.7574 115.7207 120.0673 112.3256 118.2783 118.7571 115.7202 121.1458 118.6994 120.141 121.1455 118.6992 120.1415 120.2299 117.7124 121.9733 120.2301 117.7122 121.9731 121.1381 118.8221 120.0314 121.1377 118.8222 120.0317 121.7113 120.0697 118.2158 121.7112 120.0698 118.2158 119.1683 120.3706 120.4593 119.1683 120.3706 120.4594 120.0893 119.767 120.1416 120.0895 119.7672 120.1412</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="48">-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0002|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-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</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="71">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="71">18 18 18 18 4 4 16 16 1 1 3 3 16 16 1 1 2 2 17 17 2 2 8 8 2 2 6 6 3 3 9 9 3 3 7 7 4 4 10 10 4 4 7 7 5 5 6 6 4 4 19 19 5 5 20 20 6 6 21 21 7 7 22 22 8 8 23 23 9 9 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="71">1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="71">2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 8 8 8 8 7 7 7 7 9 9 9 9 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 14 14 14 14 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="71">4 16 5 17 5 17 5 17 6 8 6 8 6 8 7 9 7 9 7 9 7 10 7 10 12 19 12 19 6 11 6 11 13 20 13 20 5 11 5 11 14 21 14 21 15 22 15 22 14 23 14 23 15 24 15 24 12 25 12 25 13 26 13 26 10 25 10 25 11 26 11</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="71">-5.3987 -146.643 5.3994 146.6438 -0.0013 -149.0199 149.0184 -0.0002 63.3162 -115.3336 -6.7402 174.61 -156.6817 24.6685 -63.3156 115.3347 6.7417 -174.608 156.6821 -24.6676 6.8719 -176.4048 -174.4976 2.2257 176.8323 -2.1162 -1.8315 179.22 -6.8711 176.4061 174.498 -2.2249 -176.8328 2.1157 1.8314 -179.2201 -0.001 176.5788 -176.5813 -0.0015 -1.0033 179.6581 175.6593 -3.6794 1.0021 -179.6596 -175.66 3.6783 0.1285 -179.3959 179.0644 -0.46 -0.1287 179.3953 -179.0647 0.4593 -0.6663 179.8601 178.6842 -0.7895 0.6671 -179.8601 -178.683 0.7897 1.1162 -179.4122 -179.3598 0.1118 -1.1163 179.413 179.3601</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="71">-DE/DX =   -0.0001|-DE/DX =   -0.0002|-DE/DX =    0.0001|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="0.0004"
                                 y3="-2.4852"
                                 z3="-0.8531">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="0.7527"
                                 y3="-1.9898"
                                 z3="0.2991">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.7526"
                                 y3="-1.9898"
                                 z3="0.2987">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.4644"
                                 y3="-0.6713"
                                 z3="0.1468">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.4643"
                                 y3="-0.6715"
                                 z3="0.1463">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a6" x3="0.7503" y3="0.5569" z3="0.0404">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.7504"
                                 y3="0.5569"
                                 z3="0.0405">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.8747"
                                 y3="-0.6564"
                                 z3="0.1208">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.8746"
                                 y3="-0.6565"
                                 z3="0.1200">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.5063"
                                 y3="1.7428"
                                 z3="-0.0796">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.5065"
                                 y3="1.7427"
                                 z3="-0.0788">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.5891"
                                 y3="0.5304"
                                 z3="-0.0012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.5892"
                                 y3="0.5302"
                                 z3="-0.0014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.9036"
                                 y3="1.7303"
                                 z3="-0.0997">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.9039"
                                 y3="1.7302"
                                 z3="-0.0987">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="1.2311"
                                 y3="-2.7611"
                                 z3="0.8949">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-1.2311"
                                 y3="-2.7613"
                                 z3="0.8943">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.0005"
                                 y3="-1.8043"
                                 z3="-1.6119">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.4240"
                                 y3="-1.5926"
                                 z3="0.2006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.4240"
                                 y3="-1.5928"
                                 z3="0.1994">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.0321"
                                 y3="2.7161"
                                 z3="-0.1648">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.0324"
                                 y3="2.7160"
                                 z3="-0.1633">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.6744"
                                 y3="0.5159"
                                 z3="-0.0175">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.6745"
                                 y3="0.5156"
                                 z3="-0.0178">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.4515"
                                 y3="2.6635"
                                 z3="-0.1945">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.4517"
                                 y3="2.6634"
                                 z3="-0.1930">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                        </bondArray>
                        <formula concise="C 14 H 11 N 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">182.15649999999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H11N/c1-3-7-11-9(5-1)10-6-2-4-8-12(10)14-13(11)15-14/h1-8,13-15H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,12,13,10,11,8,9,6,7,4,5,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:26NCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:s1;s1s2;s2;s3;s4;s5s6;s4;s5;s6;s7;s8;s9;s10s12;s11s13;s2;s3;s1;s8;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                  </module>
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               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                        <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">8   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">9   C  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                        <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">10  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="172">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="172">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  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
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                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.0000 1.6300 0.4087</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.6805</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-74.2532 -84.1363 -91.5904</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.0007 0.0002 -5.6099</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">9.0734 -0.8097 -8.2637 -0.0007 0.0002 -5.6099</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-0.0037 44.0832 -2.4523 -0.0061 2.8417 0.5785 0.0028 -5.8381 16.6403 -0.0121</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2311.7553 -1241.5075 -145.1372 -0.0101 0.0232 0.0125 -68.9318 0.0090 11.7798 -571.1057 -522.0030 -246.7372 -13.1850 -0.0075 -0.0001</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="0.000109"
                                 y3="-2.509747"
                                 z3="-1.012672">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="0.762116"
                                 y3="-1.988715"
                                 z3="0.210387">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.761978"
                                 y3="-1.988769"
                                 z3="0.210355">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.467567"
                                 y3="-0.678743"
                                 z3="0.147537">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.467528"
                                 y3="-0.678848"
                                 z3="0.147505">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.74558"
                                 y3="0.543444"
                                 z3="-0.055336">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.745625"
                                 y3="0.543389"
                                 z3="-0.055342">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.879903"
                                 y3="-0.660083"
                                 z3="0.263581">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.879867"
                                 y3="-0.660301"
                                 z3="0.263532">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.499311"
                                 y3="1.744392"
                                 z3="-0.181655">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.499443"
                                 y3="1.744289"
                                 z3="-0.181635">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.604735"
                                 y3="0.54208"
                                 z3="0.145214">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.604784"
                                 y3="0.541813"
                                 z3="0.145175">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.904627"
                                 y3="1.749337"
                                 z3="-0.09099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.904759"
                                 y3="1.749126"
                                 z3="-0.090994">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="1.28895"
                                 y3="-2.787086"
                                 z3="0.743418">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-1.288772"
                                 y3="-2.787182"
                                 z3="0.743363">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.000105"
                                 y3="-1.788722"
                                 z3="-1.765243">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.409084"
                                 y3="-1.605741"
                                 z3="0.4313">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.408977"
                                 y3="-1.606001"
                                 z3="0.43123">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.988058"
                                 y3="2.69801"
                                 z3="-0.343058">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.988257"
                                 y3="2.697952"
                                 z3="-0.342993">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.696937"
                                 y3="0.540551"
                                 z3="0.227227">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.696988"
                                 y3="0.540201"
                                 z3="0.227164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.453079"
                                 y3="2.691951"
                                 z3="-0.195294">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.453284"
                                 y3="2.691701"
                                 z3="-0.195276">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                        </bondArray>
                        <formula concise="C 14 H 11 N 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">182.15649999999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H11N/c1-3-7-11-9(5-1)10-6-2-4-8-12(10)14-13(11)15-14/h1-8,13-15H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,12,13,10,11,8,9,6,7,4,5,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:26NCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:s1;s1s2;s2;s3;s4;s5s6;s4;s5;s6;s7;s8;s9;s10s12;s11s13;s2;s3;s1;s8;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="351">0.000000 1.532319 0.000000 1.532315 1.524094 0.000000 2.617650 1.489173 2.586693 0.000000 2.617663 2.586700 1.489176 2.935095 0.000000 3.285451 2.546117 2.958957 1.433933 2.536333 0.000000 3.285459 2.958960 2.546112 2.536333 1.433930 1.491205 0.000000 3.652847 2.500623 3.877052 1.417219 4.349021 2.470936 3.833342 0.000000 3.652864 3.877054 2.500622 4.349020 1.417219 3.833346 2.470939 5.759770 0.000000 4.586490 3.825342 4.382190 2.445600 3.844811 1.423497 2.549137 2.808162 5.015769 0.000000 4.586513 4.382197 3.825341 3.844813 2.445597 2.549138 1.423500 5.015765 2.808167 2.998754 0.000000 4.862887 3.806528 5.047536 2.461281 5.217137 2.866181 4.354981 1.408755 6.596195 2.446469 5.254024 0.000000 4.862909 5.047538 3.806527 5.217136 2.461277 4.354982 2.866182 6.596192 1.408755 5.254027 2.446470 7.209519 0.000000 5.236938 4.319052 5.244830 2.831539 5.006866 2.473244 3.844467 2.435495 6.276338 1.408247 4.405006 1.415419 6.624676 0.000000 5.236960 5.244831 4.319049 5.006863 2.831532 3.844465 2.473243 6.276331 2.435497 4.405006 1.408245 6.624671 1.415420 5.809387 0.000000 2.195878 1.095022 2.264458 2.198201 3.521072 3.467808 3.983664 2.699170 4.704524 4.629720 5.400391 4.099275 5.948790 4.887308 6.233832 0.000000 2.195869 2.264455 1.095022 3.521069 2.198197 3.983663 3.467800 4.704529 2.699156 5.400391 4.629712 5.948796 4.099262 6.233839 4.887295 2.577722 0.000000 1.042229 2.126916 2.126917 2.654096 2.654124 2.986388 2.986406 3.699080 3.699123 4.151899 4.151943 4.698494 4.698545 4.874139 4.874189 2.991861 2.991861 0.000000 3.810956 2.683638 4.194435 2.170100 4.972023 3.456887 4.702891 1.096554 6.361832 3.904656 5.974280 2.175606 7.340858 3.432755 7.168859 2.447031 4.854177 4.059485 0.000000 3.810968 4.194432 2.683636 4.972018 2.170100 4.702892 3.456887 6.361830 1.096552 5.974282 3.904659 7.340859 2.175608 7.168863 3.432758 4.854167 2.447015 4.059522 6.818061 0.000000 5.342767 4.724695 5.033368 3.445733 4.204013 2.187175 2.780437 3.901779 5.158202 1.093992 2.668951 3.425412 5.097230 2.153314 4.014716 5.599754 6.037516 4.809307 4.998327 6.201447 0.000000 5.342796 5.033376 4.724696 4.204017 3.445732 2.780438 2.187179 5.158196 3.901785 2.668951 1.093993 5.097225 3.425414 4.014713 2.153313 6.037516 5.599747 4.809356 6.201444 4.998331 1.976314 0.000000 5.736014 4.677637 6.016435 3.452805 6.284419 3.961449 5.449893 2.178177 7.671462 3.441109 6.325447 1.095278 8.302127 2.185131 7.703746 4.791033 6.867963 5.608536 2.511330 8.387797 4.328469 6.107451 0.000000 5.736035 6.016437 4.677636 6.284417 3.452802 5.449895 3.961450 7.671459 2.178177 6.325451 3.441110 8.302128 1.095278 7.703751 2.185133 6.867956 4.791020 5.608588 8.387797 2.511334 6.107457 4.328470 9.393925 0.000000 6.296727 5.414286 6.311925 3.927005 5.974292 3.459223 4.718583 3.431506 7.180134 2.171466 5.042393 2.181946 7.385963 1.095536 6.428212 5.965273 7.306649 5.870622 4.343352 8.121129 2.469454 4.443795 2.520760 8.439911 0.000000 6.296755 6.311929 5.414284 5.974294 3.927000 4.718585 3.459226 7.180130 3.431506 5.042398 2.171467 7.385962 2.181943 6.428216 1.095537 7.306643 5.965259 5.870681 8.121127 4.343353 4.443804 2.469457 8.439909 2.520755 6.906363 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.1401144 0.5222470 0.3708608</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= 169 169 169 169 169 MxSgAt= 26 MxSgA2= 26.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 6328 NPrTT= 32733 LenC2= 5973 LenP2D= 20799.</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= 172 RedAO= T EigKep= 3.50D-04 NBF= 172</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172</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= 169 169 169 169 170 MxSgAt= 26 MxSgA2= 26.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-593.807539382897</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-593.877393728294</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.069854345396</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-593.965728366275</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.088334637981</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-593.766040790994</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.199687575281</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-593.971090475530</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.205049684536</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-593.994044700444</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.022954224913</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-593.994167915486</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000123215042</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-593.994177382570</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009467084</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-593.994045742116</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000131640453</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-593.994045849884</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000107767</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-593.994046044192</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000194308</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-593.994046246743</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000202551</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-593.994046259800</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000013056</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-593.994046260236</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000436</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-593.994046260306</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000071</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-593.994046260304</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000003</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-593.994046260</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">5.915931684128e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.169195720608e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.088701759573e+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=113383071.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      109418 IEndB=      109418 NGot=   939524096 MDV=   828729798</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   828729798 LenY=   828699773</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=  14878 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">6.74727491e-06 6.41301529e-01 1.60792982e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="26">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="26">7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000009332 -0.035042893 -0.034304411</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.021463644 0.023749153 0.013944843</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.021445590 0.023595976 0.013976827</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000131477 -0.009828315 0.009162031</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000053642 -0.009709114 0.009159684</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012447422 -0.001932813 -0.001143324</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012488328 -0.002031066 -0.001164725</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003747722 -0.012752294 0.003398406</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003702991 -0.012910156 0.003417292</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003244775 0.006527488 -0.001320398</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003139811 0.006536958 -0.001290965</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014707498 -0.006324763 -0.000143447</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014741522 -0.006333339 -0.000118305</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003580692 0.015342805 -0.001144254</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003738979 0.015349762 -0.001194387</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008018173 -0.002734132 0.001210618</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008013090 -0.002692688 0.001175949</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000012089 0.005765214 -0.013250510</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000702684 -0.006042554 0.000780815</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000658758 -0.005993203 0.000764283</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006665378 0.003479029 -0.000203450</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006691410 0.003543005 -0.000207471</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006781723 -0.000645003 -0.000285726</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006777818 -0.000658292 -0.000288976</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002376510 0.005844165 -0.000470481</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002413907 0.005897069 -0.000459918</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.035042893</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.009959569</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">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">-594.005125760891</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-594.005195014373</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000069253482</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-594.005192997521</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002016852</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-594.005196269132</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003271611</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-594.005114927401</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000081341731</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-594.005115123659</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000196258</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-594.005115083491</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000040169</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-594.005115244467</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000160976</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-594.005115250791</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006324</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-594.005115250947</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000156</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-594.005115250969</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000022</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-594.005115250967</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000002</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-594.005115251</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">12</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">5.909251002270e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.154623676640e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.081828768683e+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=113383071.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      109418 IEndB=      109418 NGot=   939524096 MDV=   828729798</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   828729798 LenY=   828699773</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=  14878 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">
                  <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="172">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="172">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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="172">-14.002446 -9.940242 -9.940144 -9.925496 -9.925358 -9.922454 -9.922434 -9.911487 -9.911474 -9.911131 -9.911122 -9.910810 -9.910803 -9.910187 -9.910178 -0.882166 -0.793460 -0.776456 -0.711748 -0.694004 -0.691698 -0.660564 -0.610553 -0.578246 -0.574964 -0.558675 -0.531324 -0.492461 -0.490397 -0.449933 -0.441046 -0.436478 -0.406129 -0.394812 -0.394478 -0.383623 -0.382747 -0.358164 -0.355811 -0.340888 -0.333456 -0.325048 -0.314712 -0.300946 -0.291674 -0.286977 -0.262221 -0.239665 -0.224681 -0.202330 -0.197553 -0.074247 -0.050467 -0.041689 -0.009225 0.065906 0.073477 0.083425 0.089918 0.099214 0.114239 0.118164 0.121457 0.127970 0.129836 0.133613 0.144744 0.145034 0.156056 0.184214 0.187036 0.199063 0.209847 0.221859 0.224432 0.226143 0.246961 0.260933 0.265041 0.267518 0.271155 0.272518 0.299815 0.303743 0.314353 0.325341 0.325858 0.335289 0.338990 0.347406 0.352209 0.354388 0.364105 0.366870 0.367736 0.374349 0.382167 0.385208 0.398486 0.404370 0.408760 0.412565 0.413569 0.414915 0.425406 0.446520 0.455640 0.462096 0.471923 0.490685 0.500717 0.524425 0.527486 0.528012 0.540751 0.576049 0.583175 0.600110 0.607456 0.617222 0.628306 0.641189 0.647076 0.669094 0.675967 0.691721 0.696203 0.788820 0.793609 0.822424 0.829226 0.855410 0.920269 0.934081 0.934741 0.957863 0.979125 0.991496 1.000253 1.011680 1.013844 1.017694 1.042707 1.117439 1.146146 1.152280 1.178459 1.219506 1.230280 1.249098 1.264674 1.282047 1.381778 1.382117 1.411561 1.447998 1.502986 22.255166 22.449564 22.508823 22.563864 22.585182 22.592078 22.616224 22.663088 22.669756 22.694769 22.717304 22.748558 22.777845 22.794554 31.468829</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="172">22.048507 15.956791 15.954735 15.954607 15.952880 15.952539 15.954734 15.954629 15.956083 15.954242 15.955290 15.954618 15.955383 15.953905 15.954934 1.660245 1.520048 1.496133 1.585104 1.612811 1.614552 1.669082 1.677112 1.525992 1.442869 1.432988 1.474886 1.543743 1.049353 1.228035 1.416466 1.126026 1.316197 1.385545 1.292274 1.416008 1.258201 1.316190 0.977909 1.135828 1.372154 1.356109 1.373984 1.248997 1.502066 1.466969 1.103414 1.329956 1.237310 1.284750 1.599366 1.414307 1.412076 1.521323 1.493252 1.667000 1.805219 1.308559 1.305590 1.243281 1.339421 1.297243 1.341909 1.298498 1.100939 1.238969 1.352930 1.726242 1.198262 1.396133 1.254257 1.369806 1.131144 1.415872 1.295292 1.240950 1.271079 1.536135 1.253397 1.390270 1.208303 1.376526 1.474093 1.945695 1.518819 1.779672 1.731863 1.742272 1.579430 1.788519 2.049798 1.376480 1.501652 1.571741 1.809062 1.717870 1.698239 1.724964 2.202819 1.745617 2.307268 1.970303 1.713481 2.029566 1.993598 1.497881 2.174196 1.655192 2.080770 1.966944 1.542143 1.777303 2.306367 1.792099 2.033752 2.291492 1.784912 2.222831 3.371091 1.961318 2.607534 1.895410 3.436519 2.136337 2.000397 2.386042 2.703610 2.395606 1.997176 2.447808 2.247526 2.314367 3.005295 2.908560 2.927130 3.011073 2.866831 2.955138 2.904697 2.931178 2.902198 3.043445 2.938859 2.629439 2.671466 2.706370 2.815842 3.015473 2.949665 2.844368 2.699828 2.957407 2.865631 3.748950 2.821870 2.905742 2.879179 57.414131 57.405729 57.415337 57.404265 57.401823 57.412330 57.408100 57.394507 57.402292 57.399859 57.389736 57.397588 57.386694 57.377849 80.073120</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">5.909251002270D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT858.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sun Jul  2 04:39:58 2017</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="26">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="26">N C C C C C C C C C C C C C C H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="26">-0.300990 -0.422562 -0.422622 0.348061 0.348117 0.203953 0.204121 -0.423171 -0.423131 -0.386336 -0.386414 -0.249395 -0.249387 -0.259345 -0.259402 0.254040 0.254022 0.275374 0.249532 0.249444 0.227302 0.227341 0.236396 0.236406 0.234297 0.234350</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="46">-9.92245 -9.92243 -9.91149 -9.91147 -9.91113 -9.91112 -9.91081 -9.91080 -9.91019 -9.91018 -0.88217 -0.79346 -0.77646 -0.71175 -0.69400 -0.69170 -0.66056 -0.61055 -0.57825 -0.57496 -0.55868 -0.53132 -0.49246 -0.49040 -0.44993 -0.44105 -0.43648 -0.40613 -0.39481 -0.39448 -0.38362 -0.38275 -0.35816 -0.35581 -0.34089 -0.33346 -0.32505 -0.31471 -0.30095 -0.29167 -0.28698 -0.26222 -0.23966 -0.22468 -0.20233 -0.19755</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="121">-0.07425 -0.05047 -0.04169 -0.00923 0.06591 0.07348 0.08342 0.08992 0.09921 0.11424 0.11816 0.12146 0.12797 0.12984 0.13361 0.14474 0.14503 0.15606 0.18421 0.18704 0.19906 0.20985 0.22186 0.22443 0.22614 0.24696 0.26093 0.26504 0.26752 0.27116 0.27252 0.29982 0.30374 0.31435 0.32534 0.32586 0.33529 0.33899 0.34741 0.35221 0.35439 0.36411 0.36687 0.36774 0.37435 0.38217 0.38521 0.39849 0.40437 0.40876 0.41257 0.41357 0.41492 0.42541 0.44652 0.45564 0.46210 0.47192 0.49068 0.50072 0.52442 0.52749 0.52801 0.54075 0.57605 0.58317 0.60011 0.60746 0.61722 0.62831 0.64119 0.64708 0.66909 0.67597 0.69172 0.69620 0.78882 0.79361 0.82242 0.82923 0.85541 0.92027 0.93408 0.93474 0.95786 0.97912 0.99150 1.00025 1.01168 1.01384 1.01769 1.04271 1.11744 1.14615 1.15228 1.17846 1.21951 1.23028 1.24910 1.26467 1.28205 1.38178 1.38212 1.41156 1.44800 1.50299 22.25517 22.44956 22.50882 22.56386 22.58518 22.59208 22.61622 22.66309 22.66976 22.69477 22.71730 22.74856 22.77785 22.79455 31.46883</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
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                               size="172">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  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="172">1.15998 0.83020 0.89371 0.87989 0.93190 1.10049 0.83811 0.21570 0.36604 0.11504 1.17428 0.81404 0.73829 0.62772 0.87388 0.92002 0.83095 0.13715 0.17348 0.15665 1.17428 0.81404 0.73829 0.62772 0.87387 0.92003 0.83095 0.13715 0.17349 0.15665 1.17435 0.81382 0.75376 0.41825 0.92101 0.89920 0.77980 -0.12946 -0.24595 0.20192 1.17435 0.81382 0.75376 0.41825 0.92101 0.89920 0.77980 -0.12945 -0.24596 0.20192 1.17434 0.81376 0.74841 0.49447 0.90307 0.91802 0.78208 -0.09788 -0.14701 0.21630 1.17434 0.81376 0.74841 0.49447 0.90307 0.91802 0.78208 -0.09788 -0.14701 0.21630 1.17438 0.81400 0.75193 0.55650 0.91545 0.93533 0.76455 0.07514 0.18447 0.25240 1.17438 0.81400 0.75193 0.55650 0.91545 0.93533 0.76455 0.07513 0.18448 0.25240 1.17436 0.81399 0.75069 0.55094 0.92564 0.92903 0.76344 0.06707 0.14974 0.24737 1.17436 0.81399 0.75069 0.55094 0.92564 0.92904 0.76344 0.06706 0.14975 0.24737 1.17441 0.81414 0.75436 0.53914 0.94004 0.90919 0.75600 0.14464 -0.01972 0.23756 1.17441 0.81414 0.75436 0.53914 0.94004 0.90919 0.75600 0.14464 -0.01972 0.23756 1.17440 0.81411 0.75312 0.53693 0.91949 0.92832 0.75959 0.03355 0.09902 0.23942 1.17440 0.81411 0.75312 0.53693 0.91949 0.92832 0.75959 0.03356 0.09901 0.23942 0.51731 0.23376 0.51731 0.23376 0.50018 0.23115 0.51603 0.23931 0.51603 0.23931 0.51950 0.26005 0.51950 0.26005 0.51579 0.25321 0.51579 0.25321 0.51603 0.25496 0.51602 0.25496</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="26">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="26">N C C C C C C C C C C C C C C H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="26">-0.331068 -0.446459 -0.446464 0.413299 0.413297 0.194435 0.194433 -0.424149 -0.424150 -0.372269 -0.372265 -0.249759 -0.249759 -0.257954 -0.257953 0.248930 0.248929 0.268668 0.244664 0.244665 0.220450 0.220449 0.230996 0.230996 0.229019 0.229018</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-2.72953315e-05 6.77233107e-01 2.24338331e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.0001 1.7214 0.5702</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.8133</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-74.1120 -84.5067 -92.2257</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">0.0005 0.0003 -6.4982</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">9.5028 -0.8919 -8.6109 0.0005 0.0003 -6.4982</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-0.0002 44.7513 -1.7083 -0.0016 3.0474 8.5577 0.0008 -4.2130 17.1761 -0.0007</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2321.7112 -1258.6864 -162.1632 -0.0208 0.0000 -0.0153 -82.5353 -0.0068 8.6212 -573.0379 -527.8168 -257.6256 -18.0985 -0.0004 -0.0101</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">-594.0051153</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.841E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.452E-4</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">7.0651295,-0.6631303,-6.4019992,0.0003551,0.0002333,-4.8312439</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C14H11N1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.0000273 0.6772331 0.2243383</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="0.00010948"
                        y3="-2.50974705"
                        z3="-1.01267152">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000000451 -0.000380290 -0.000494554</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000305143 0.000126501 0.000326191</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000306396 0.000126799 0.000327540</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000057689 -0.000002445 -0.000178357</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000059506 -0.000006635 -0.000178753</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000214108 0.000107257 0.000063569</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000215327 0.000111623 0.000063567</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000017420 0.000067633 -0.000037937</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000018223 0.000070781 -0.000038498</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000272323 -0.000165465 -0.000019822</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000274424 -0.000166611 -0.000020262</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000131072 0.000062101 -0.000067791</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000131481 0.000061089 -0.000068730</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000150304 -0.000075499 0.000041126</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000153136 -0.000075371 0.000042553</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000300873 -0.000061131 -0.000004222</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000300808 -0.000061391 -0.000003919</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000000238 0.000186008 0.000238356</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000004865 0.000046260 -0.000027940</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000005421 0.000045584 -0.000027832</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000012195 0.000033378 0.000016196</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000012420 0.000032866 0.000015927</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000035341 0.000001009 0.000017358</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000035397 0.000001276 0.000017745</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000030230 -0.000042531 -0.000000604</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000030982 -0.000042796 -0.000000907</array>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a2"
                        x3="0.76211602"
                        y3="-1.98871483"
                        z3="0.21038697"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.76197761"
                        y3="-1.98876915"
                        z3="0.21035475"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.4675667"
                        y3="-0.67874304"
                        z3="0.14753734"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.46752787"
                        y3="-0.67884794"
                        z3="0.14750499"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.74557952"
                        y3="0.54344397"
                        z3="-0.05533648"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.74562504"
                        y3="0.54338913"
                        z3="-0.05534165"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.87990318"
                        y3="-0.66008325"
                        z3="0.26358084"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.8798673"
                        y3="-0.66030119"
                        z3="0.26353212"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.49931075"
                        y3="1.74439226"
                        z3="-0.18165495"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.49944283"
                        y3="1.7442894"
                        z3="-0.18163454"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.60473512"
                        y3="0.54208027"
                        z3="0.14521357"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.60478428"
                        y3="0.54181301"
                        z3="0.14517483"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.90462743"
                        y3="1.74933679"
                        z3="-0.09098995"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.90475927"
                        y3="1.74912576"
                        z3="-0.09099441"/>
                  <atom elementType="H"
                        id="a16"
                        x3="1.28895001"
                        y3="-2.78708591"
                        z3="0.74341836"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-1.28877202"
                        y3="-2.78718162"
                        z3="0.74336281"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.00010541"
                        y3="-1.7887222"
                        z3="-1.76524349"/>
                  <atom elementType="H"
                        id="a19"
                        x3="3.40908403"
                        y3="-1.60574064"
                        z3="0.43129984"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-3.40897666"
                        y3="-1.60600055"
                        z3="0.43122971"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.98805772"
                        y3="2.69801041"
                        z3="-0.34305812"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.98825657"
                        y3="2.69795186"
                        z3="-0.34299256"/>
                  <atom elementType="H"
                        id="a23"
                        x3="4.69693701"
                        y3="0.5405509"
                        z3="0.22722701"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-4.69698796"
                        y3="0.54020148"
                        z3="0.22716368"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.45307908"
                        y3="2.69195107"
                        z3="-0.1952936"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.45328409"
                        y3="2.69170107"
                        z3="-0.19527554"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a18" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a15 a26" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">182.15649999999994</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C14H11N/c1-3-7-11-9(5-1)10-6-2-4-8-12(10)14-13(11)15-14/h1-8,13-15H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,12,13,10,11,8,9,6,7,4,5,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:26NCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:s1;s1s2;s2;s3;s4;s5s6;s4;s5;s6;s7;s8;s9;s10s12;s11s13;s2;s3;s1;s8;s9;s10;s11;s12;s13;s14;s15;/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-KIMIK2023</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000125661</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">2-Jul-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">72</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C14H11N)]</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="0.00011"
                        y3="-2.50975"
                        z3="-1.01267"/>
                  <atom elementType="C"
                        id="a2"
                        x3="0.76212"
                        y3="-1.98872"
                        z3="0.21039"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.76198"
                        y3="-1.98877"
                        z3="0.21036"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.46757"
                        y3="-0.67874"
                        z3="0.14754"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.46753"
                        y3="-0.67885"
                        z3="0.14751"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.74558"
                        y3="0.54344"
                        z3="-0.05534"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.74563"
                        y3="0.54339"
                        z3="-0.05534"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.8799"
                        y3="-0.66008"
                        z3="0.26358"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.87987"
                        y3="-0.6603"
                        z3="0.26353"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.49931"
                        y3="1.74439"
                        z3="-0.18166"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.49944"
                        y3="1.74429"
                        z3="-0.18164"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.60474"
                        y3="0.54208"
                        z3="0.14521"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.60478"
                        y3="0.54181"
                        z3="0.14518"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.90463"
                        y3="1.74934"
                        z3="-0.09099"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.90476"
                        y3="1.74913"
                        z3="-0.09099"/>
                  <atom elementType="H"
                        id="a16"
                        x3="1.28895"
                        y3="-2.78709"
                        z3="0.74342"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-1.28877"
                        y3="-2.78718"
                        z3="0.74336"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.00011"
                        y3="-1.78872"
                        z3="-1.76524"/>
                  <atom elementType="H"
                        id="a19"
                        x3="3.40908"
                        y3="-1.60574"
                        z3="0.4313"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-3.40898"
                        y3="-1.6060"
                        z3="0.43123"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.98806"
                        y3="2.69801"
                        z3="-0.34306"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.98826"
                        y3="2.69795"
                        z3="-0.34299"/>
                  <atom elementType="H"
                        id="a23"
                        x3="4.69694"
                        y3="0.54055"
                        z3="0.22723"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-4.69699"
                        y3="0.5402"
                        z3="0.22716"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.45308"
                        y3="2.69195"
                        z3="-0.19529"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.45328"
                        y3="2.6917"
                        z3="-0.19528"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a18" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a15 a26" order="S"/>
               </bondArray>
               <formula concise="C 14 H 11 N 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">182.15649999999994</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/C14H11N/c1-3-7-11-9(5-1)10-6-2-4-8-12(10)14-13(11)15-14/h1-8,13-15H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,12,13,10,11,8,9,6,7,4,5,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:26NCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:s1;s1s2;s2;s3;s4;s5s6;s4;s5;s6;s7;s8;s9;s10s12;s11s13;s2;s3;s1;s8;s9;s10;s11;s12;s13;s14;s15;/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-30281.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=000125661-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">000125661</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="26">14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">2 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="26">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000497 0.000145 0.018695 0.006160</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">-6.868284e-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">887.8647074407</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">172</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">404</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">172</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">51</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="N"
                                 id="a1"
                                 x3="0.000109"
                                 y3="-2.509747"
                                 z3="-1.012672">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="0.762116"
                                 y3="-1.988715"
                                 z3="0.210387">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.761978"
                                 y3="-1.988769"
                                 z3="0.210355">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.467567"
                                 y3="-0.678743"
                                 z3="0.147537">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.467528"
                                 y3="-0.678848"
                                 z3="0.147505">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.74558"
                                 y3="0.543444"
                                 z3="-0.055336">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.745625"
                                 y3="0.543389"
                                 z3="-0.055342">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.879903"
                                 y3="-0.660083"
                                 z3="0.263581">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.879867"
                                 y3="-0.660301"
                                 z3="0.263532">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.499311"
                                 y3="1.744392"
                                 z3="-0.181655">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.499443"
                                 y3="1.744289"
                                 z3="-0.181635">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.604735"
                                 y3="0.54208"
                                 z3="0.145214">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.604784"
                                 y3="0.541813"
                                 z3="0.145175">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.904627"
                                 y3="1.749337"
                                 z3="-0.09099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.904759"
                                 y3="1.749126"
                                 z3="-0.090994">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="1.28895"
                                 y3="-2.787086"
                                 z3="0.743418">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-1.288772"
                                 y3="-2.787182"
                                 z3="0.743363">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.000105"
                                 y3="-1.788722"
                                 z3="-1.765243">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.409084"
                                 y3="-1.605741"
                                 z3="0.4313">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.408977"
                                 y3="-1.606001"
                                 z3="0.43123">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.988058"
                                 y3="2.69801"
                                 z3="-0.343058">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.988257"
                                 y3="2.697952"
                                 z3="-0.342993">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.696937"
                                 y3="0.540551"
                                 z3="0.227227">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.696988"
                                 y3="0.540201"
                                 z3="0.227164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.453079"
                                 y3="2.691951"
                                 z3="-0.195294">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.453284"
                                 y3="2.691701"
                                 z3="-0.195276">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                        </bondArray>
                        <formula concise="C 14 H 11 N 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">182.15649999999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H11N/c1-3-7-11-9(5-1)10-6-2-4-8-12(10)14-13(11)15-14/h1-8,13-15H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,12,13,10,11,8,9,6,7,4,5,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:26NCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:s1;s1s2;s2;s3;s4;s5s6;s4;s5;s6;s7;s8;s9;s10s12;s11s13;s2;s3;s1;s8;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="351">0.000000 1.532319 0.000000 1.532315 1.524094 0.000000 2.617650 1.489174 2.586694 0.000000 2.617663 2.586700 1.489176 2.935095 0.000000 3.285452 2.546117 2.958957 1.433933 2.536334 0.000000 3.285459 2.958960 2.546112 2.536333 1.433930 1.491205 0.000000 3.652847 2.500623 3.877053 1.417218 4.349021 2.470935 3.833342 0.000000 3.652863 3.877054 2.500622 4.349020 1.417218 3.833346 2.470939 5.759770 0.000000 4.586490 3.825342 4.382190 2.445600 3.844811 1.423497 2.549137 2.808161 5.015769 0.000000 4.586513 4.382197 3.825341 3.844813 2.445597 2.549139 1.423500 5.015764 2.808166 2.998754 0.000000 4.862888 3.806528 5.047536 2.461280 5.217137 2.866180 4.354981 1.408754 6.596195 2.446468 5.254024 0.000000 4.862909 5.047538 3.806526 5.217136 2.461276 4.354983 2.866182 6.596191 1.408755 5.254027 2.446470 7.209519 0.000000 5.236938 4.319052 5.244830 2.831538 5.006865 2.473243 3.844466 2.435495 6.276337 1.408246 4.405006 1.415420 6.624675 0.000000 5.236960 5.244832 4.319049 5.006863 2.831532 3.844466 2.473243 6.276331 2.435497 4.405006 1.408244 6.624671 1.415421 5.809386 0.000000 2.195878 1.095022 2.264458 2.198201 3.521072 3.467808 3.983664 2.699170 4.704523 4.629720 5.400391 4.099275 5.948789 4.887308 6.233832 0.000000 2.195870 2.264455 1.095022 3.521069 2.198198 3.983664 3.467801 4.704529 2.699156 5.400391 4.629712 5.948796 4.099262 6.233839 4.887295 2.577722 0.000000 1.042228 2.126916 2.126917 2.654096 2.654124 2.986388 2.986405 3.699080 3.699122 4.151899 4.151942 4.698494 4.698544 4.874139 4.874188 2.991861 2.991861 0.000000 3.810957 2.683638 4.194435 2.170100 4.972023 3.456887 4.702891 1.096554 6.361832 3.904656 5.974281 2.175606 7.340858 3.432756 7.168859 2.447031 4.854177 4.059485 0.000000 3.810968 4.194432 2.683636 4.972019 2.170101 4.702893 3.456888 6.361830 1.096553 5.974283 3.904660 7.340859 2.175609 7.168863 3.432758 4.854167 2.447015 4.059522 6.818061 0.000000 5.342767 4.724695 5.033368 3.445733 4.204013 2.187175 2.780437 3.901779 5.158202 1.093992 2.668952 3.425411 5.097230 2.153313 4.014716 5.599754 6.037516 4.809306 4.998327 6.201447 0.000000 5.342796 5.033377 4.724696 4.204017 3.445732 2.780439 2.187180 5.158197 3.901785 2.668951 1.093993 5.097225 3.425413 4.014713 2.153312 6.037516 5.599748 4.809355 6.201444 4.998332 1.976315 0.000000 5.736014 4.677637 6.016436 3.452805 6.284419 3.961448 5.449893 2.178177 7.671462 3.441109 6.325447 1.095278 8.302127 2.185132 7.703746 4.791033 6.867963 5.608536 2.511330 8.387797 4.328468 6.107451 0.000000 5.736035 6.016437 4.677636 6.284417 3.452801 5.449896 3.961450 7.671459 2.178177 6.325451 3.441110 8.302128 1.095278 7.703751 2.185134 6.867955 4.791020 5.608587 8.387797 2.511334 6.107458 4.328470 9.393925 0.000000 6.296727 5.414286 6.311925 3.927005 5.974292 3.459223 4.718582 3.431505 7.180134 2.171466 5.042393 2.181947 7.385963 1.095536 6.428211 5.965273 7.306649 5.870622 4.343353 8.121129 2.469453 4.443795 2.520760 8.439911 0.000000 6.296755 6.311929 5.414283 5.974294 3.927000 4.718586 3.459226 7.180130 3.431505 5.042398 2.171467 7.385962 2.181944 6.428216 1.095537 7.306643 5.965259 5.870680 8.121127 4.343353 4.443804 2.469457 8.439909 2.520755 6.906363 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C14H11N</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="0.000016"
                                 y3="2.494163"
                                 z3="1.002287">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="0.762047"
                                 y3="1.977022"
                                 z3="-0.222407">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.762047"
                                 y3="1.977021"
                                 z3="-0.222382">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.467545"
                                 y3="0.666883"
                                 z3="-0.163689">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.46755"
                                 y3="0.666882"
                                 z3="-0.163671">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.745602"
                                 y3="-0.555964"
                                 z3="0.035321">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.745603"
                                 y3="-0.555963"
                                 z3="0.03532">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.879883"
                                 y3="0.648641"
                                 z3="-0.279785">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.879887"
                                 y3="0.648651"
                                 z3="-0.279762">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.499375"
                                 y3="-1.757278"
                                 z3="0.157852">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.499379"
                                 y3="-1.757283"
                                 z3="0.157818">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.604757"
                                 y3="-0.553864"
                                 z3="-0.16521">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.604762"
                                 y3="-0.553857"
                                 z3="-0.165204">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.904692"
                                 y3="-1.761886"
                                 z3="0.067178">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.904694"
                                 y3="-1.761884"
                                 z3="0.067156">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="1.288855"
                                 y3="2.77709"
                                 z3="-0.752913">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-1.288867"
                                 y3="2.777093"
                                 z3="-0.752869">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.000035"
                                 y3="1.770766"
                                 z3="1.752578">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.40903"
                                 y3="1.594842"
                                 z3="-0.444516">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.409031"
                                 y3="1.594856"
                                 z3="-0.444476">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.988156"
                                 y3="-2.711419"
                                 z3="0.316241">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.988159"
                                 y3="-2.711432"
                                 z3="0.316167">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.69696"
                                 y3="-0.552037"
                                 z3="-0.247213">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.696965"
                                 y3="-0.552025"
                                 z3="-0.247192">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.453177"
                                 y3="-2.704805"
                                 z3="0.168509">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.453186"
                                 y3="-2.704803"
                                 z3="0.16846">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                        </bondArray>
                        <formula concise="C 14 H 11 N 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">182.15649999999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H11N/c1-3-7-11-9(5-1)10-6-2-4-8-12(10)14-13(11)15-14/h1-8,13-15H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,12,13,10,11,8,9,6,7,4,5,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:26NCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:s1;s1s2;s2;s3;s4;s5s6;s4;s5;s6;s7;s8;s9;s10s12;s11s13;s2;s3;s1;s8;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.1401144 0.5222470 0.3708608</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 6328 NPrTT= 32733 LenC2= 5973 LenP2D= 20799.</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= 172 RedAO= T EigKep= 3.50D-04 NBF= 172</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172</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= 170 170 170 170 170 MxSgAt= 26 MxSgA2= 26.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-593.838499191093</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-593.903950509279</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.065451318186</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-593.983645951914</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.079695442635</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-593.822836394500</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.160809557414</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-593.986033769808</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.163197375308</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-594.005151683400</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.019117913592</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-594.005194815209</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000043131809</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-594.005200815414</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006000205</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-594.005114442432</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000086372982</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-594.005114458617</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000016185</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-594.005114667341</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000208724</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-594.005114793333</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000125992</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-594.005114800979</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000007646</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-594.005114801356</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000377</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-594.005114801366</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000010</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-594.005114801384</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">-594.005114801</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">5.909251032749e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.154623707405e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.081828781889e+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=113383355.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      109702 IEndB=      109702 NGot=   939524096 MDV=   828729514</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   828729514 LenY=   828699489</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=  14878 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    26.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     27 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=11111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 939523660 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=113281425.</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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">78 vectors produced by pass 0 Test12= 7.62D-15 1.23D-09 XBig12= 6.16D+02 1.82D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 78 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">78 vectors produced by pass 1 Test12= 7.62D-15 1.23D-09 XBig12= 8.56D+01 2.04D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">78 vectors produced by pass 2 Test12= 7.62D-15 1.23D-09 XBig12= 6.15D-01 9.01D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">78 vectors produced by pass 3 Test12= 7.62D-15 1.23D-09 XBig12= 1.80D-04 1.37D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">62 vectors produced by pass 4 Test12= 7.62D-15 1.23D-09 XBig12= 6.60D-08 3.67D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">5 vectors produced by pass 5 Test12= 7.62D-15 1.23D-09 XBig12= 8.20D-12 2.19D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 7.62D-15 1.23D-09 XBig12= 1.96D-15 3.89D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 5.33D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 381 with 81 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 157.35 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">232.901 0.000 166.574 0.000 -5.876 72.566</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">460.915 -0.001 365.758 -0.001 -14.948 123.844</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">PT1373.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sun Jul  2 04:45:51 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="51">-14.00245 -9.94024 -9.94014 -9.92550 -9.92536 -9.92245 -9.92243 -9.91149 -9.91147 -9.91113 -9.91112 -9.91081 -9.91080 -9.91019 -9.91018 -0.88217 -0.79346 -0.77646 -0.71175 -0.69400 -0.69170 -0.66056 -0.61055 -0.57825 -0.57496 -0.55868 -0.53132 -0.49246 -0.49040 -0.44993 -0.44105 -0.43648 -0.40613 -0.39481 -0.39448 -0.38362 -0.38275 -0.35816 -0.35581 -0.34089 -0.33346 -0.32505 -0.31471 -0.30095 -0.29167 -0.28698 -0.26222 -0.23967 -0.22468 -0.20233 -0.19755</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="121">-0.07425 -0.05047 -0.04169 -0.00923 0.06591 0.07348 0.08343 0.08992 0.09921 0.11424 0.11816 0.12146 0.12797 0.12984 0.13361 0.14474 0.14503 0.15606 0.18421 0.18704 0.19906 0.20985 0.22186 0.22443 0.22614 0.24696 0.26093 0.26504 0.26752 0.27116 0.27252 0.29982 0.30374 0.31435 0.32534 0.32586 0.33529 0.33899 0.34741 0.35221 0.35439 0.36410 0.36687 0.36774 0.37435 0.38217 0.38521 0.39849 0.40437 0.40876 0.41257 0.41357 0.41492 0.42541 0.44652 0.45564 0.46210 0.47192 0.49069 0.50072 0.52443 0.52749 0.52801 0.54075 0.57605 0.58317 0.60011 0.60746 0.61722 0.62830 0.64119 0.64708 0.66909 0.67597 0.69172 0.69620 0.78882 0.79361 0.82242 0.82923 0.85541 0.92027 0.93408 0.93474 0.95786 0.97912 0.99150 1.00025 1.01168 1.01384 1.01769 1.04271 1.11744 1.14615 1.15228 1.17846 1.21951 1.23028 1.24910 1.26467 1.28205 1.38178 1.38212 1.41156 1.44800 1.50299 22.25517 22.44956 22.50882 22.56386 22.58518 22.59208 22.61622 22.66309 22.66976 22.69477 22.71730 22.74856 22.77785 22.79455 31.46883</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="26">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="26">N C C C C C C C C C C C C C C H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="26">-0.331068 -0.446458 -0.446463 0.413294 0.413294 0.194434 0.194432 -0.424148 -0.424150 -0.372266 -0.372263 -0.249759 -0.249759 -0.257954 -0.257953 0.248931 0.248929 0.268667 0.244663 0.244664 0.220450 0.220449 0.230996 0.230996 0.229019 0.229018</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="15">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="15">N C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="15">-0.062401 -0.197528 -0.197534 0.413294 0.413294 0.194434 0.194432 -0.179485 -0.179485 -0.151816 -0.151813 -0.018763 -0.018763 -0.028934 -0.028934</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.65800336e-06 -6.76521568e-01 -2.26478930e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.32901240e+02 -2.15061605e-04 1.66573665e+02 -1.40914924e-04 -5.87552393e+00 7.25659841e+01</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-12.3106 -0.0006 -0.0001 0.0004 4.5836 8.6011 80.9968 85.5656 161.9796</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="72">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="72">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="72">80.9667 85.5652 161.9793 200.7083 243.2219 325.9750 341.2128 395.0512 418.9189 431.1154 432.9438 507.3405 518.6749 574.3365 589.2624 615.7275 653.4254 697.3563 713.4768 739.2325 749.8867 764.4814 769.7430 787.6064 817.8154 840.3995 875.1402 880.0215 949.1372 955.6798 986.2372 990.1000 993.7040 1009.5393 1045.2071 1048.7577 1065.3397 1098.6699 1115.6183 1128.6685 1148.0109 1176.3357 1182.3649 1218.8413 1219.5987 1247.6372 1271.2302 1281.5447 1294.9076 1360.3570 1369.7195 1379.4389 1381.6208 1442.9559 1443.0408 1482.3350 1497.9107 1567.3255 1588.5592 1609.1954 1616.1222 3117.0289 3123.0233 3123.2816 3129.8654 3132.9857 3135.5457 3149.0735 3155.0135 3165.1218 3169.2658 3315.1479</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="72">3.7867 4.2644 4.5582 3.8818 4.5283 3.5553 4.4732 6.3111 4.8975 3.3569 4.6794 2.9253 4.6596 3.3841 4.1272 6.8830 5.5963 5.3361 4.5408 2.4479 1.9018 4.2215 1.5938 2.0582 3.9173 4.3284 1.6736 1.3889 1.4124 1.3798 1.3474 1.3273 7.3100 1.4747 2.0837 2.4251 1.4818 2.1505 1.7642 1.2508 1.2261 1.0602 1.0979 1.8169 1.7353 1.5689 1.3759 1.5692 2.1041 3.4533 2.1917 3.4994 3.4281 2.2394 2.8896 2.7030 2.6776 5.6007 7.3295 5.8459 6.5673 1.0890 1.0874 1.0865 1.0927 1.0886 1.0893 1.0941 1.0934 1.1008 1.0976 1.0760</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="72">0.0146 0.0184 0.0705 0.0921 0.1578 0.2226 0.3068 0.5803 0.5064 0.3676 0.5168 0.4436 0.7386 0.6577 0.8443 1.5375 1.4078 1.5289 1.3619 0.7881 0.6301 1.4536 0.5564 0.7522 1.5436 1.8011 0.7552 0.6337 0.7497 0.7425 0.7722 0.7666 4.2529 0.8855 1.3412 1.5716 0.9909 1.5294 1.2937 0.9388 0.9521 0.8644 0.9043 1.5902 1.5208 1.4389 1.3100 1.5184 2.0787 3.7653 2.4227 3.9233 3.8555 2.7472 3.5452 3.4994 3.5397 8.1060 10.8976 8.9191 10.1061 6.2337 6.2485 6.2445 6.3066 6.2954 6.3098 6.3927 6.4126 6.4973 6.4954 6.9670</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="72">0.0055 0.9191 1.2250 0.0012 0.1428 0.1296 2.7729 0.7147 0.0174 6.0835 0.0704 0.5376 3.1032 0.0097 12.7885 5.9635 1.2494 3.8616 88.5362 76.2809 0.1426 1.5498 73.8461 1.1953 1.7799 0.6854 0.0084 0.4843 0.1891 0.8530 0.0005 0.1107 2.2788 15.4454 12.9169 3.5844 2.2173 9.5218 31.8258 2.2040 12.9226 0.6677 2.5133 21.3637 0.4789 5.9812 1.7721 0.5181 0.2603 1.3243 0.0000 1.9925 0.6210 17.6716 19.9235 28.6821 3.1264 1.4291 1.9649 0.6284 0.4801 5.4239 2.5321 4.4632 28.6560 1.1065 26.7797 27.5072 10.7230 41.5611 27.5597 11.4925</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="26">7 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</array>
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                  <atom elementType="C"
                        id="a14"
                        x3="2.904627"
                        y3="1.749337"
                        z3="-0.09099"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.904759"
                        y3="1.749126"
                        z3="-0.090994"/>
                  <atom elementType="H"
                        id="a16"
                        x3="1.28895"
                        y3="-2.787086"
                        z3="0.743418"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-1.288772"
                        y3="-2.787182"
                        z3="0.743363"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.000105"
                        y3="-1.788722"
                        z3="-1.765243"/>
                  <atom elementType="H"
                        id="a19"
                        x3="3.409084"
                        y3="-1.605741"
                        z3="0.4313"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-3.408977"
                        y3="-1.606001"
                        z3="0.43123"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.988058"
                        y3="2.69801"
                        z3="-0.343058"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.988257"
                        y3="2.697952"
                        z3="-0.342993"/>
                  <atom elementType="H"
                        id="a23"
                        x3="4.696937"
                        y3="0.540551"
                        z3="0.227227"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-4.696988"
                        y3="0.540201"
                        z3="0.227164"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.453079"
                        y3="2.691951"
                        z3="-0.195294"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.453284"
                        y3="2.691701"
                        z3="-0.195276"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a18" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a15 a26" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">182.15649999999994</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C14H11N/c1-3-7-11-9(5-1)10-6-2-4-8-12(10)14-13(11)15-14/h1-8,13-15H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,12,13,10,11,8,9,6,7,4,5,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:26NCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:s1;s1s2;s2;s3;s4;s5s6;s4;s5;s6;s7;s8;s9;s10s12;s11s13;s2;s3;s1;s8;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
