<?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-KIMIK2069</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000198562</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">3-Nov-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#popt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInputnosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="N"
                        id="a1"
                        x3="5.38039"
                        y3="0.70997"
                        z3="-0.32748"/>
                  <atom elementType="C"
                        id="a2"
                        x3="3.50136"
                        y3="-0.7604"
                        z3="0.32837"/>
                  <atom elementType="C"
                        id="a3"
                        x3="1.21915"
                        y3="-0.0746"
                        z3="-0.21554"/>
                  <atom elementType="C"
                        id="a4"
                        x3="2.12845"
                        y3="-1.00706"
                        z3="0.3192"/>
                  <atom elementType="C"
                        id="a5"
                        x3="3.98472"
                        y3="0.4572"
                        z3="-0.22553"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.70902"
                        y3="1.11995"
                        z3="-0.76285"/>
                  <atom elementType="C"
                        id="a7"
                        x3="3.07735"
                        y3="1.38734"
                        z3="-0.76753"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.21754"
                        y3="-0.38112"
                        z3="-0.20044"/>
                  <atom elementType="C"
                        id="a9"
                        x3="4.44133"
                        y3="-1.77071"
                        z3="0.90341"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.61289"
                        y3="0.21854"
                        z3="0.01556"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.17623"
                        y3="0.53516"
                        z3="0.00148"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.17395"
                        y3="-0.65604"
                        z3="-0.93019"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.4416"
                        y3="0.81167"
                        z3="0.98499"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-4.54263"
                        y3="-0.93601"
                        z3="-0.90157"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-4.80743"
                        y3="0.52349"
                        z3="1.01074"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-5.36141"
                        y3="-0.34983"
                        z3="0.06829"/>
                  <atom elementType="H"
                        id="a17"
                        x3="1.74882"
                        y3="-1.9382"
                        z3="0.74044"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.01926"
                        y3="1.84364"
                        z3="-1.19607"/>
                  <atom elementType="H"
                        id="a19"
                        x3="3.44205"
                        y3="2.31328"
                        z3="-1.20589"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.46622"
                        y3="-1.43559"
                        z3="-0.35282"/>
                  <atom elementType="H"
                        id="a21"
                        x3="5.18684"
                        y3="-2.0881"
                        z3="0.15838"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.97792"
                        y3="-1.37615"
                        z3="1.77632"/>
                  <atom elementType="H"
                        id="a23"
                        x3="3.92265"
                        y3="-2.68034"
                        z3="1.23541"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-0.93407"
                        y3="1.58457"
                        z3="0.18677"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.5421"
                        y3="-1.10924"
                        z3="-1.69182"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.01534"
                        y3="1.49069"
                        z3="1.7209"/>
                  <atom elementType="H"
                        id="a27"
                        x3="5.95647"
                        y3="0.26449"
                        z3="0.37319"/>
                  <atom elementType="H"
                        id="a28"
                        x3="5.63244"
                        y3="1.6829"
                        z3="-0.43917"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-4.97188"
                        y3="-1.61292"
                        z3="-1.63836"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-5.44357"
                        y3="0.98093"
                        z3="1.76661"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-6.42616"
                        y3="-0.57062"
                        z3="0.08963"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a28" order="S"/>
                  <bond atomRefs2="a1 a27" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
                  <bond atomRefs2="a16 a31" order="S"/>
               </bondArray>
               <formula concise="C 15 H 15 N 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">194.16719999999992</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C15H15N/c1-12-11-14(9-10-15(12)16)8-7-13-5-3-2-4-6-13/h2-11H,16H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,16,14,15,12,13,11,8,6,7,4,2,10,3,5,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3/rA:31NC3C3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s2s3;s1s2;s3;s5s6;s3;s2;;s8s10;s10;s10;s12;s13;s14s15;s4;s6;s7;s8;s9;s9;s9;s11;s12;s13;s1;s1;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27708.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=000198562.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000198562</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="31">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="31">14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="31">14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="31">2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="31">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="32">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="32">1 1 1 2 2 2 3 3 3 4 5 6 6 7 8 8 9 9 9 10 10 10 11 12 12 13 13 14 14 15 15 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="32">5 27 28 4 5 9 4 6 8 17 7 7 18 19 11 20 21 22 23 11 12 13 24 14 25 15 26 16 29 16 30 31</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="32">1.422 1.0106 1.0112 1.3949 1.4223 1.495 1.4079 1.4023 1.4691 1.0902 1.4079 1.3942 1.0896 1.0874 1.3414 1.0941 1.1007 1.098 1.0985 1.4712 1.405 1.4065 1.0928 1.3973 1.0885 1.3961 1.0883 1.3981 1.0887 1.3992 1.0887 1.0876</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="32">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="51">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="51">5 5 27 4 4 5 4 4 6 2 2 3 1 1 2 3 3 7 5 5 6 3 3 11 2 2 2 21 21 22 11 11 12 8 8 10 10 10 14 10 10 15 12 12 16 13 13 16 14 14 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="51">1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="51">27 28 28 5 9 9 6 8 8 3 17 17 2 7 7 7 18 18 6 19 19 11 20 20 21 22 23 22 23 23 12 13 13 10 24 24 14 25 25 15 26 26 16 29 29 16 30 30 15 31 31</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="51">115.5583 115.0598 111.0152 118.9007 120.1237 120.9738 119.1301 119.3083 121.5583 121.4022 119.4198 119.1767 120.9057 119.1764 119.7656 120.499 119.9888 119.5103 120.2991 120.1039 119.5909 123.9134 114.958 121.122 111.1227 111.7295 112.2704 108.1035 106.5949 106.7404 121.1624 119.4194 119.4154 123.5274 121.5401 114.9248 120.1373 119.8923 119.9682 120.137 119.8946 119.9668 120.255 119.7952 119.9498 120.2473 119.8486 119.9041 119.8063 120.1214 120.0722</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="51">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="70">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="70">27 27 28 28 5 5 9 9 4 4 9 9 4 4 4 5 5 5 6 6 8 8 4 4 8 8 4 4 6 6 1 1 2 2 3 3 18 18 3 3 20 20 12 12 13 13 11 11 13 13 11 11 12 12 10 10 25 25 10 10 26 26 12 12 29 29 13 13 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="70">1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 6 6 6 6 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="70">5 5 5 5 4 4 4 4 5 5 5 5 9 9 9 9 9 9 4 4 4 4 6 6 6 6 8 8 8 8 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="70">2 7 2 7 3 17 3 17 1 7 1 7 21 22 23 21 22 23 2 17 2 17 7 18 7 18 11 20 11 20 6 19 6 19 5 19 5 19 10 24 10 24 8 24 8 24 14 25 14 25 15 26 15 26 16 29 16 29 16 30 16 30 15 31 15 31 14 31 14 31</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="70">-29.2681 155.2273 -160.7535 23.7419 -0.4793 179.9245 -179.9953 0.4085 -175.367 0.1113 4.1448 179.6231 122.2313 -116.9339 2.9521 -57.2746 63.5602 -176.5537 0.703 -179.6998 -179.9463 -0.3491 -0.5576 178.9386 -179.8931 -0.3969 143.7617 -35.3051 -36.904 144.0292 175.5811 -3.5243 0.0244 -179.081 0.2025 179.3125 -179.2961 -0.1861 -179.9669 -1.0335 -0.9553 177.9781 -42.381 138.6214 138.2299 -40.7678 -179.6457 -0.1827 -0.2565 179.2065 179.8962 -0.5662 0.4962 -179.9661 -0.0873 179.8737 -179.5499 0.4111 -0.3935 179.6606 -179.9308 0.1232 0.1937 -179.8937 -179.7673 0.1454 0.0471 -179.8656 179.993 0.0803</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="70">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">163</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">186</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">31</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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= 8001 NPrTT= 40851 LenC2= 6946 LenP2D= 22884.</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= 190 RedAO= T EigKep= 5.49D-04 NBF= 190</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190</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 8 out of a maximum of 163</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="87">0.00328 0.00704 0.00993 0.01304 0.01421 0.01513 0.01724 0.01747 0.01771 0.01897 0.01958 0.02037 0.02042 0.02056 0.02065 0.02072 0.02077 0.02099 0.02102 0.02106 0.02112 0.02115 0.02121 0.02142 0.02247 0.02753 0.07099 0.07215 0.15791 0.15873 0.15996 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16009 0.16019 0.16062 0.16152 0.16324 0.21852 0.21999 0.22029 0.22418 0.22674 0.22954 0.23503 0.24544 0.24934 0.25031 0.25244 0.26205 0.32857 0.33632 0.33834 0.33964 0.34407 0.34599 0.34824 0.34885 0.34947 0.34962 0.35004 0.35062 0.35097 0.35339 0.35856 0.36303 0.40428 0.41229 0.41314 0.41686 0.42604 0.44058 0.44581 0.45118 0.45221 0.45453 0.45838 0.46060 0.46213 0.46571 0.50313 0.58661</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.10496164D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00108896 0.00000117 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00001269 0.00001267 0.00001267</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="153">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="153">2.63867 1.91788 1.91944 2.66113 2.70785 2.86817 2.69480 2.69532 2.77117 2.07622 2.69541 2.64900 2.07025 2.07418 2.59464 2.07881 2.09643 2.09635 2.08368 2.77969 2.69864 2.69637 2.07793 2.66139 2.07063 2.66524 2.07434 2.67778 2.07186 2.67238 2.07136 2.07045 2.11494 2.10363 2.06459 2.06759 2.11922 2.09638 2.04138 2.08013 2.16167 2.15151 2.06474 2.06694 2.10411 2.09956 2.07951 2.11440 2.09555 2.07323 2.11198 2.07991 2.09129 2.22170 1.99791 2.06357 1.95299 1.95270 1.93729 1.87451 1.87073 1.87128 2.15775 2.07431 2.05113 2.21264 2.06978 2.00076 2.11258 2.09289 2.07771 2.12004 2.07458 2.08857 2.10493 2.08803 2.09023 2.09750 2.09076 2.09493 2.08020 2.10071 2.10228 0.00501 -3.13772 3.13825 -0.00447 0.00034 -3.14146 3.14145 -0.00035 3.14039 -0.00008 -0.00073 -3.14120 2.09310 -2.08552 0.00404 -1.04899 1.05559 -3.13804 -0.00040 3.14140 3.14122 -0.00016 0.00021 -3.14111 -3.14141 0.00044 -3.13786 0.00392 0.00377 -3.13764 -3.14056 0.00079 -0.00009 3.14126 0.00002 -3.14133 3.14135 0.00000 -3.14127 -0.00044 0.00014 3.14097 -0.00385 3.13848 3.13787 -0.00298 3.14119 -0.00086 -0.00054 3.14060 -3.14122 0.00000 0.00050 -3.14147 0.00025 3.14131 -3.14089 0.00017 -0.00017 3.14136 -3.14139 0.00015 0.00010 3.14139 -3.14097 0.00032 -0.00013 -3.14142 3.14151 0.00022</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="153">0.00009 0.00003 0.00002 -0.00001 -0.00003 -0.00001 -0.00001 -0.00004 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00008 0.00001 -0.00002 -0.00001 -0.00001 -0.00004 -0.00004 -0.00002 0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00003 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00003 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00003 0.00003 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00004 0.00002 0.00002 -0.00005 0.00002 0.00003 -0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00002 -0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00000 0.00002 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="153">0.00007 0.00003 0.00004 0.00008 0.00006 0.00003 -0.00008 -0.00002 0.00022 0.00002 -0.00007 0.00013 0.00001 0.00002 0.00005 -0.00001 0.00005 0.00006 0.00002 0.00027 -0.00004 -0.00005 -0.00001 0.00012 0.00001 0.00005 0.00002 0.00000 0.00002 0.00007 0.00002 0.00004 -0.00010 -0.00014 -0.00003 -0.00004 0.00000 0.00004 0.00015 0.00007 -0.00022 -0.00010 0.00000 0.00010 -0.00013 0.00000 0.00012 -0.00005 -0.00003 0.00008 -0.00009 0.00009 0.00000 -0.00017 0.00014 0.00003 0.00001 -0.00004 -0.00007 -0.00008 0.00006 0.00012 -0.00029 0.00015 0.00014 -0.00023 0.00004 0.00018 -0.00002 -0.00009 0.00011 -0.00010 0.00007 0.00003 -0.00009 0.00002 0.00007 0.00000 0.00001 -0.00001 0.00008 0.00000 -0.00007 -0.00079 -0.00069 0.00075 0.00086 -0.00018 -0.00006 -0.00012 0.00000 0.00035 0.00024 0.00029 0.00018 -0.00042 -0.00054 -0.00047 -0.00036 -0.00048 -0.00041 0.00001 -0.00011 -0.00015 -0.00027 0.00010 0.00010 0.00026 0.00026 -0.00055 -0.00056 -0.00072 -0.00073 -0.00025 -0.00014 -0.00015 -0.00003 -0.00002 -0.00014 -0.00003 -0.00014 0.00010 0.00014 0.00012 0.00016 0.00031 0.00027 0.00036 0.00033 0.00026 0.00042 0.00021 0.00037 -0.00016 -0.00026 -0.00011 -0.00020 -0.00012 -0.00021 -0.00028 -0.00037 -0.00007 -0.00020 0.00002 -0.00011 -0.00007 -0.00017 0.00002 -0.00008 0.00016 0.00026 0.00029 0.00039</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="153">0.00018 0.00003 0.00001 -0.00004 -0.00008 -0.00003 -0.00001 -0.00006 -0.00007 -0.00005 -0.00001 -0.00006 -0.00003 -0.00004 -0.00010 0.00002 -0.00007 -0.00005 -0.00006 -0.00018 -0.00003 -0.00007 0.00001 -0.00007 -0.00001 -0.00003 -0.00005 -0.00005 -0.00005 -0.00010 -0.00003 -0.00003 0.00004 0.00004 -0.00006 0.00002 0.00000 -0.00002 -0.00004 0.00007 -0.00004 0.00004 -0.00003 -0.00001 0.00001 0.00008 -0.00008 -0.00003 -0.00003 0.00006 0.00009 -0.00005 -0.00005 -0.00005 0.00010 -0.00006 -0.00003 0.00004 -0.00001 0.00001 0.00010 -0.00010 -0.00002 -0.00002 0.00004 -0.00005 -0.00001 0.00006 -0.00005 -0.00001 0.00006 -0.00002 0.00003 -0.00001 0.00002 -0.00002 0.00000 0.00000 0.00006 -0.00006 0.00001 0.00006 -0.00007 -0.00120 -0.00066 0.00056 0.00109 0.00017 0.00017 0.00017 0.00016 0.00023 -0.00030 0.00024 -0.00029 -0.00150 -0.00148 -0.00160 -0.00150 -0.00149 -0.00160 0.00005 0.00006 0.00013 0.00014 -0.00015 -0.00013 -0.00023 -0.00022 -0.00098 -0.00137 -0.00090 -0.00128 -0.00032 -0.00036 0.00021 0.00017 0.00002 0.00006 0.00001 0.00005 -0.00063 -0.00001 -0.00023 0.00039 0.00212 0.00152 0.00194 0.00134 0.00010 0.00030 0.00028 0.00048 -0.00012 0.00028 -0.00029 0.00011 -0.00012 0.00036 -0.00032 0.00016 0.00014 0.00027 -0.00026 -0.00013 -0.00003 0.00023 -0.00052 -0.00026 0.00003 -0.00023 -0.00011 -0.00037</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="153">0.00025 0.00006 0.00005 0.00004 -0.00002 0.00000 -0.00009 -0.00008 0.00015 -0.00003 -0.00009 0.00007 -0.00002 -0.00002 -0.00005 0.00001 -0.00002 0.00001 -0.00005 0.00009 -0.00007 -0.00012 0.00000 0.00005 0.00000 0.00002 -0.00003 -0.00005 -0.00003 -0.00003 -0.00001 0.00001 0.00003 -0.00001 0.00000 -0.00002 0.00000 0.00002 0.00012 0.00014 -0.00026 -0.00006 -0.00003 0.00009 -0.00012 0.00008 0.00004 -0.00008 -0.00006 0.00014 0.00000 0.00005 -0.00005 -0.00022 0.00025 -0.00003 -0.00002 -0.00001 -0.00008 -0.00007 0.00017 0.00002 -0.00032 0.00013 0.00018 -0.00028 0.00004 0.00025 -0.00007 -0.00010 0.00017 -0.00012 0.00010 0.00003 -0.00007 0.00000 0.00007 0.00000 0.00007 -0.00007 0.00009 0.00006 -0.00015 -0.00199 -0.00135 0.00131 0.00195 0.00000 0.00011 0.00005 0.00016 0.00058 -0.00005 0.00053 -0.00011 -0.00192 -0.00203 -0.00206 -0.00186 -0.00197 -0.00201 0.00006 -0.00006 -0.00002 -0.00013 -0.00005 -0.00004 0.00003 0.00004 -0.00153 -0.00193 -0.00161 -0.00202 -0.00057 -0.00050 0.00006 0.00014 0.00000 -0.00008 -0.00002 -0.00010 -0.00053 0.00012 -0.00011 0.00054 0.00242 0.00179 0.00230 0.00167 0.00036 0.00073 0.00049 0.00085 -0.00028 0.00003 -0.00040 -0.00009 -0.00025 0.00015 -0.00061 -0.00021 0.00007 0.00007 -0.00024 -0.00024 -0.00010 0.00006 -0.00049 -0.00033 0.00019 0.00003 0.00019 0.00003</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="153">2.63892 1.91794 1.91949 2.66117 2.70783 2.86817 2.69471 2.69524 2.77132 2.07619 2.69532 2.64907 2.07023 2.07416 2.59458 2.07882 2.09641 2.09636 2.08363 2.77978 2.69857 2.69625 2.07793 2.66143 2.07062 2.66526 2.07431 2.67773 2.07183 2.67235 2.07135 2.07046 2.11496 2.10363 2.06458 2.06757 2.11922 2.09640 2.04150 2.08027 2.16142 2.15145 2.06471 2.06703 2.10400 2.09963 2.07955 2.11432 2.09549 2.07338 2.11198 2.07996 2.09124 2.22148 1.99816 2.06354 1.95297 1.95270 1.93721 1.87444 1.87090 1.87130 2.15743 2.07444 2.05131 2.21236 2.06982 2.00101 2.11251 2.09279 2.07789 2.11991 2.07468 2.08860 2.10486 2.08803 2.09030 2.09750 2.09083 2.09486 2.08029 2.10077 2.10213 0.00302 -3.13907 3.13956 -0.00252 0.00034 -3.14135 3.14150 -0.00018 3.14096 -0.00014 -0.00021 -3.14131 2.09118 -2.08754 0.00198 -1.05085 1.05362 -3.14005 -0.00035 3.14134 3.14120 -0.00029 0.00016 -3.14115 -3.14139 0.00049 -3.13939 0.00198 0.00216 -3.13966 -3.14114 0.00029 -0.00003 3.14139 0.00002 -3.14141 3.14133 -0.00009 3.14139 -0.00031 0.00003 3.14151 -0.00143 3.14027 3.14017 -0.00132 3.14155 -0.00013 -0.00005 3.14145 -3.14150 0.00002 0.00010 -3.14156 0.00000 3.14146 -3.14150 -0.00004 -0.00011 3.14143 3.14156 -0.00009 0.00000 3.14145 -3.14146 -0.00001 0.00005 -3.14140 -3.14148 0.00025</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">0.000092 0.000017 0.005923 0.001089</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">-3.095787e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="32">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="32">1 1 1 2 2 2 3 3 3 4 5 6 6 7 8 8 9 9 9 10 10 10 11 12 12 13 13 14 14 15 15 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="32">5 27 28 4 5 9 4 6 8 17 7 7 18 19 11 20 21 22 23 11 12 13 24 14 25 15 26 16 29 16 30 31</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="32">1.3963 1.0149 1.0157 1.4082 1.4329 1.5178 1.426 1.4263 1.4664 1.0987 1.4263 1.4018 1.0955 1.0976 1.373 1.1001 1.1094 1.1093 1.1026 1.4709 1.4281 1.4269 1.0996 1.4083 1.0957 1.4104 1.0977 1.417 1.0964 1.4142 1.0961 1.0956</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="32">-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 =   -0.0001|-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</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="51">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="51">5 5 27 4 4 5 4 4 6 2 2 3 1 1 2 3 3 7 5 5 6 3 3 11 2 2 2 21 21 22 11 11 12 8 8 10 10 10 14 10 10 15 12 12 16 13 13 16 14 14 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="51">1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="51">27 28 28 5 9 9 6 8 8 3 17 17 2 7 7 7 18 18 6 19 19 11 20 20 21 22 23 22 23 23 12 13 13 10 24 24 14 25 25 15 26 26 16 29 29 16 30 30 15 31 31</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="51">121.1769 120.5293 118.2921 118.4642 121.4222 120.1136 116.9626 119.1826 123.8548 123.2723 118.301 118.4267 120.5569 120.2958 119.1473 121.1462 120.0663 118.7875 121.0075 119.1702 119.8223 127.2942 114.472 118.2338 111.8982 111.8817 110.9983 107.4017 107.1848 107.2165 123.6299 118.8492 117.5209 126.7751 118.5897 114.6352 121.042 119.9138 119.0442 121.4692 118.8646 119.6662 120.6033 119.6354 119.7612 120.1777 119.7916 120.0306 119.1868 120.3617 120.4515</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="51">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="69">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="69">27 27 28 28 5 5 9 9 4 4 9 9 4 4 4 5 5 5 6 6 8 8 4 4 8 8 4 4 6 6 1 1 2 2 3 3 18 18 3 3 20 20 12 12 13 13 11 11 13 13 11 11 12 12 10 10 25 25 10 10 26 26 12 12 29 29 13 13 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="69">1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 6 6 6 6 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="69">5 5 5 5 4 4 4 4 5 5 5 5 9 9 9 9 9 9 4 4 4 4 6 6 6 6 8 8 8 8 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="69">2 7 2 7 3 17 3 17 1 7 1 7 21 22 23 21 22 23 2 17 2 17 7 18 7 18 11 20 11 20 6 19 6 19 5 19 5 19 10 24 10 24 8 24 8 24 14 25 14 25 15 26 15 26 16 29 16 29 16 30 16 30 15 31 15 31 14 31 14</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="69">0.287 -179.7781 179.8087 -0.2563 0.0195 -179.9923 179.9919 -0.0199 179.9308 -0.0049 -0.042 -179.9777 119.9256 -119.4913 0.2317 -60.1025 60.4807 -179.7963 -0.023 179.9888 179.9789 -0.0093 0.0122 -179.9726 -179.9897 0.0255 -179.7859 0.2243 0.2161 -179.7737 -179.941 0.045 -0.0051 179.9809 0.0012 -179.9847 179.9862 0.0003 180.0185 -0.025 0.0079 179.9644 -0.2206 179.8214 179.7869 -0.171 179.9768 -0.0494 -0.0307 179.9431 -179.9785 -0.0001 0.0287 -179.993 0.0141 179.9838 -179.9599 0.0098 -0.0099 179.9869 180.0119 0.0087 0.0056 179.9883 -179.9641 0.0185 -0.0077 -179.9903 -180.0045</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="69">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="5.380388"
                                 y3="0.709966"
                                 z3="-0.327475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="3.501355"
                                 y3="-0.760403"
                                 z3="0.328367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="1.219154"
                                 y3="-0.0746"
                                 z3="-0.215537">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="2.128454"
                                 y3="-1.007055"
                                 z3="0.319199">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="3.984722"
                                 y3="0.457199"
                                 z3="-0.225532">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.709021"
                                 y3="1.119952"
                                 z3="-0.762851">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.077347"
                                 y3="1.38734"
                                 z3="-0.767534">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.217535"
                                 y3="-0.381122"
                                 z3="-0.200439">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="4.441334"
                                 y3="-1.77071"
                                 z3="0.903407">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.612887"
                                 y3="0.218543"
                                 z3="0.015564">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.176228"
                                 y3="0.535164"
                                 z3="0.001477">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.173955"
                                 y3="-0.656038"
                                 z3="-0.930186">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.4416"
                                 y3="0.811669"
                                 z3="0.984986">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.542628"
                                 y3="-0.936005"
                                 z3="-0.901567">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.807431"
                                 y3="0.52349"
                                 z3="1.010741">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-5.36141"
                                 y3="-0.349831"
                                 z3="0.068287">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.748817"
                                 y3="-1.938202"
                                 z3="0.740436">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.019264"
                                 y3="1.843639"
                                 z3="-1.196075">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.442049"
                                 y3="2.313276"
                                 z3="-1.205893">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.466219"
                                 y3="-1.435589"
                                 z3="-0.352819">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="5.18684"
                                 y3="-2.088098"
                                 z3="0.158381">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.977917"
                                 y3="-1.37615"
                                 z3="1.77632">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.922649"
                                 y3="-2.680335"
                                 z3="1.235412">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.934073"
                                 y3="1.584573"
                                 z3="0.186768">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.542099"
                                 y3="-1.109244"
                                 z3="-1.691821">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.015341"
                                 y3="1.490693"
                                 z3="1.720895">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="5.956468"
                                 y3="0.264493"
                                 z3="0.373186">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="5.632437"
                                 y3="1.682898"
                                 z3="-0.439172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.971878"
                                 y3="-1.612918"
                                 z3="-1.63836">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-5.443574"
                                 y3="0.980928"
                                 z3="1.766609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-6.426158"
                                 y3="-0.570621"
                                 z3="0.089625">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a28" order="S"/>
                           <bond atomRefs2="a1 a27" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a16 a31" order="S"/>
                        </bondArray>
                        <formula concise="C 15 H 15 N 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">194.16719999999992</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H15N/c1-12-11-14(9-10-15(12)16)8-7-13-5-3-2-4-6-13/h2-11H,16H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,16,14,15,12,13,11,8,6,7,4,2,10,3,5,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3/rA:31NC3C3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s2s3;s1s2;s3;s5s6;s3;s2;;s8s10;s10;s10;s12;s13;s14s15;s4;s6;s7;s8;s9;s9;s9;s11;s12;s13;s1;s1;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.8502278 0.1815737 0.1754288</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
                            dictRef="x:label"
                            size="190">1   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="190">1.15921 0.83114 0.82910 0.79370 0.95737 1.01793 1.13660 0.20796 0.23215 0.46258 1.17430 0.81397 0.75074 0.35423 0.92245 0.87139 0.82288 -0.09252 -0.12917 0.13680 1.17430 0.81394 0.75433 0.39078 0.91384 0.89692 0.81902 -0.13332 -0.19639 0.10020 1.17435 0.81392 0.75012 0.56239 0.92288 0.90476 0.80290 0.16042 0.26159 0.24928 1.17440 0.81395 0.76315 0.37831 0.82537 0.91730 0.82576 -0.03428 0.00727 0.12394 1.17436 0.81398 0.75163 0.54428 0.93010 0.89401 0.80476 0.13000 0.15678 0.22135 1.17430 0.81408 0.74596 0.51890 0.92415 0.89847 0.82596 0.09702 0.16795 0.23258 1.17437 0.81393 0.75438 0.52614 0.91921 0.93927 0.76450 0.04599 0.14389 0.24902 1.17415 0.81430 0.72266 0.72773 0.92294 0.90828 0.91960 0.23493 0.21684 0.21232 1.17436 0.81390 0.75927 0.40491 0.91714 0.82995 0.86317 -0.12389 0.02764 -0.08371 1.17435 0.81396 0.75120 0.52850 0.91443 0.93133 0.78577 0.04100 0.13676 0.26006 1.17436 0.81399 0.75287 0.53993 0.92684 0.82562 0.87490 0.10966 0.20366 0.19337 1.17436 0.81403 0.75265 0.53608 0.92117 0.83742 0.86975 0.07210 0.23390 0.19478 1.17439 0.81410 0.75543 0.50965 0.92172 0.82996 0.86930 0.00724 0.20928 0.14913 1.17439 0.81412 0.75544 0.51107 0.92485 0.82687 0.86954 0.04812 0.15914 0.15147 1.17438 0.81415 0.75515 0.51462 0.93715 0.82680 0.85864 0.15293 0.14542 0.06760 0.52018 0.23587 0.51956 0.23401 0.51985 0.25655 0.51775 0.24352 0.50974 0.25087 0.51301 0.26577 0.51310 0.24632 0.51762 0.24236 0.51964 0.22949 0.52001 0.23767 0.50629 0.19833 0.50605 0.20882 0.51994 0.25275 0.52006 0.25268 0.51999 0.24931</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">2.4429 0.5846 1.1041</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.7438</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-72.5942 -87.1057 -96.3753</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">5.5277 6.0160 0.9948</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">12.7642 -1.7473 -11.0169 5.5277 6.0160 0.9948</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">61.1566 13.4693 11.8670 18.2947 24.9514 49.9597 -19.6274 3.5472 -1.4629 -26.3358</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-6198.9255 -595.9918 -383.5305 261.5652 202.3131 31.6977 18.8166 34.2651 47.3450 -1230.6061 -1304.1733 -152.5068 53.8795 -2.8377 -1.1332</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="5.428071"
                                 y3="0.80781"
                                 z3="0.075788">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="3.58561"
                                 y3="-0.817424"
                                 z3="0.038456">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="1.232899"
                                 y3="0.010065"
                                 z3="0.035935">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="2.195482"
                                 y3="-1.042024"
                                 z3="0.026464">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="4.058741"
                                 y3="0.534944"
                                 z3="0.061746">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.734283"
                                 y3="1.345132"
                                 z3="0.059229">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.112281"
                                 y3="1.60199"
                                 z3="0.071842">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.194336"
                                 y3="-0.326453"
                                 z3="0.021591">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="4.573436"
                                 y3="-1.969689"
                                 z3="0.027851">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.683281"
                                 y3="0.195191"
                                 z3="0.009519">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.254775"
                                 y3="0.545704"
                                 z3="0.023649">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.167884"
                                 y3="-1.147933"
                                 z3="-0.013419">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.649832"
                                 y3="1.24477"
                                 z3="0.018864">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.549361"
                                 y3="-1.421443"
                                 z3="-0.025626">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-5.033461"
                                 y3="0.97164"
                                 z3="0.006605">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-5.493982"
                                 y3="-0.36525"
                                 z3="-0.015676">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.835666"
                                 y3="-2.079971"
                                 z3="0.008739">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.039633"
                                 y3="2.192227"
                                 z3="0.067834">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.474277"
                                 y3="2.638029"
                                 z3="0.090001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.407999"
                                 y3="-1.405477"
                                 z3="0.007968">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="5.238168"
                                 y3="-1.93665"
                                 z3="-0.85971">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="5.221638"
                                 y3="-1.966864"
                                 z3="0.928107">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.049111"
                                 y3="-2.939443"
                                 z3="0.006261">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.04791"
                                 y3="1.62557"
                                 z3="0.037832">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.459934"
                                 y3="-1.984204"
                                 z3="-0.022204">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.301649"
                                 y3="2.285635"
                                 z3="0.036348">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="6.113131"
                                 y3="0.05907"
                                 z3="0.065489">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="5.763007"
                                 y3="1.766626"
                                 z3="0.089375">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.895982"
                                 y3="-2.461434"
                                 z3="-0.043487">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-5.752046"
                                 y3="1.799313"
                                 z3="0.014455">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-6.567804"
                                 y3="-0.582557"
                                 z3="-0.025427">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a28" order="S"/>
                           <bond atomRefs2="a1 a27" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a16 a31" order="S"/>
                        </bondArray>
                        <formula concise="C 15 H 15 N 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">194.16719999999992</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H15N/c1-12-11-14(9-10-15(12)16)8-7-13-5-3-2-4-6-13/h2-11H,16H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,16,14,15,12,13,11,8,6,7,4,2,10,3,5,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3/rA:31NC3C3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s2s3;s1s2;s3;s5s6;s3;s2;;s8s10;s10;s10;s12;s13;s14s15;s4;s6;s7;s8;s9;s9;s9;s11;s12;s13;s1;s1;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="496">0.000000 2.457121 0.000000 4.270533 2.493992 0.000000 3.724776 1.408207 1.426025 0.000000 1.396323 1.432933 2.874290 2.441272 0.000000 3.732701 2.846839 1.426300 2.431521 2.461608 0.000000 2.448187 2.465506 2.463248 2.798820 1.426350 1.401790 0.000000 5.735935 3.811736 1.466441 2.494653 4.339617 2.552486 3.828202 0.000000 2.906406 1.517770 3.883127 2.552495 2.557195 4.364609 3.859248 5.043006 0.000000 8.134723 6.350214 3.920642 5.033220 6.750779 4.565053 5.964185 2.543050 7.572779 0.000000 6.688187 5.028684 2.544716 3.798047 5.313663 3.094320 4.493244 1.373023 6.347855 1.470948 0.000000 8.816084 6.761776 4.550856 5.364559 7.420366 5.500172 6.856371 3.085132 7.784922 1.428057 2.555341 0.000000 9.088592 7.523606 5.036452 6.276717 7.741303 5.385202 6.771749 3.795945 8.829210 1.426858 2.494998 2.440971 0.000000 10.223942 8.157616 5.957142 6.755706 8.828052 6.866245 8.237197 4.490821 9.139412 2.469209 3.837498 1.408345 2.814218 0.000000 10.463044 8.802849 6.339776 7.504189 9.102850 6.778247 8.170356 5.010230 10.047106 2.475122 3.802655 2.823715 1.410383 2.441770 0.000000 10.985248 9.091006 6.737540 7.719303 9.595356 7.428245 8.828672 5.299919 10.194558 2.866142 4.336157 2.454247 2.448315 1.417022 1.414161 0.000000 4.609680 2.158057 2.175390 1.098688 3.432587 3.426976 3.897508 2.682518 2.740056 5.059372 4.055271 5.089666 6.414413 6.418988 7.516465 7.527590 0.000000 4.601637 3.942190 2.190935 3.434833 3.444072 1.095528 2.155056 2.805096 5.459936 4.225120 2.824411 5.372752 4.784470 6.656140 6.194841 7.016821 4.346129 0.000000 2.677166 3.457631 3.454402 3.896428 2.182971 2.167973 1.097610 4.717155 4.737413 6.624912 5.171669 7.646078 7.259419 8.992855 8.669799 9.458357 4.995116 2.475222 0.000000 6.242031 4.036787 2.167277 2.628793 4.870307 3.486811 4.630476 1.100059 5.013325 2.781914 2.127060 2.771958 4.187291 4.141529 5.200537 5.191324 2.342857 3.878491 5.606134 0.000000 2.905733 2.188679 4.542473 3.292962 2.889448 4.887919 4.231921 5.734241 1.109381 8.249221 7.007190 8.485280 9.481026 9.836506 10.710509 10.879371 3.514507 5.961179 4.994092 5.737091 0.000000 2.909961 2.188442 4.540293 3.290276 2.891705 4.887322 4.233118 5.731099 1.109340 8.246577 7.005353 8.481816 9.478623 9.832574 10.707522 10.875679 3.510390 5.960476 4.996072 5.731896 1.788149 0.000000 3.993529 2.172287 4.078177 2.652649 3.474844 4.870197 4.637517 4.983452 1.102636 7.426374 6.346476 7.436054 8.762506 8.731498 9.888867 9.884208 2.374454 5.949352 5.607642 4.713691 1.780268 1.780599 0.000000 6.527519 5.238104 2.794987 4.199497 5.221869 2.796373 4.160398 2.130550 6.672744 2.172837 1.099592 3.491308 2.629708 4.642033 4.038962 4.871732 4.695412 2.163293 4.634434 3.098003 7.280781 7.280481 6.842512 0.000000 8.368128 6.157407 4.197321 4.750049 6.989011 5.355611 6.627157 2.807666 7.033563 2.191039 2.802668 1.095728 3.441484 2.163889 3.919297 3.438968 4.296779 5.449555 7.522798 2.132198 7.743671 7.740151 6.578826 3.876581 0.000000 8.854013 7.554027 5.073494 6.425874 7.565772 5.123054 6.450360 4.059386 8.951247 2.180150 2.686487 3.436532 1.097696 3.911911 2.174083 3.440380 6.741757 4.342401 6.785296 4.690237 9.568651 9.566891 9.018648 2.348409 4.352405 0.000000 1.014901 2.675319 4.880567 4.069632 2.108788 4.563803 3.374276 6.319390 2.547143 8.797642 7.384077 9.359504 9.834810 10.765173 11.184040 11.615149 4.782825 5.503703 3.689876 6.683812 2.367373 2.375558 3.640710 7.330429 8.813631 9.674530 0.000000 1.015724 3.379492 4.859037 4.540893 2.102933 4.050825 2.655892 6.314706 3.921596 8.591598 7.123499 9.395000 9.427558 10.794533 10.826014 11.457562 5.497892 4.742559 2.449006 6.939033 3.858818 3.864647 5.009135 6.812573 9.038691 9.079658 1.743245 0.000000 10.829970 8.639843 6.608918 7.232460 9.443327 7.645974 8.980924 5.164093 9.482446 3.457819 4.722899 2.170832 3.910591 1.096379 3.436191 2.179992 6.742650 7.543241 9.802223 4.610822 10.180501 10.176190 8.957994 5.614078 2.482445 5.008286 11.294484 11.467702 0.000000 11.224164 9.697408 7.210501 8.440174 9.892037 7.500227 8.866709 5.950384 10.991867 3.462738 4.668733 3.919812 2.174130 3.438216 1.096115 2.180101 8.521870 6.803245 9.264674 6.231337 11.640721 11.637895 10.886623 4.707401 5.015411 2.498286 11.992225 11.515343 4.346282 0.000000 12.076605 10.156331 7.823422 8.775476 10.685498 8.523368 9.923999 6.378785 11.227386 3.961772 5.431727 3.446629 3.443203 2.185828 2.184208 1.095633 8.535908 8.098223 10.546511 6.214620 11.912622 11.908673 10.875422 5.945507 4.340417 4.347195 12.697482 12.553117 2.515053 2.518007 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.8679435 0.1789840 0.1635039</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= 186 186 186 186 186 MxSgAt= 31 MxSgA2= 31.</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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= 8001 NPrTT= 40851 LenC2= 6891 LenP2D= 22681.</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= 190 RedAO= T EigKep= 4.61D-04 NBF= 190</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190</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= 184 184 184 184 184 MxSgAt= 31 MxSgA2= 31.</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">-634.188797415862</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-634.298306216817</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.109508800954</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-634.459892717490</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.161586500673</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-634.458296940931</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.001595776559</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-634.466982062635</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.008685121704</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-634.467791727220</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000809664585</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-634.467804412077</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000012684856</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-634.467809049511</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004637434</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-634.467933354847</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000124305336</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-634.467933264525</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000090321</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-634.467933555317</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000290792</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-634.467933618328</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000063010</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-634.467933624473</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006145</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-634.467933624659</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000186</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-634.467933624687</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000028</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-634.467933624697</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000010</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-634.467933625</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.317721376450e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.337737512610e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.139464784523e+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=168242617.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      129192 IEndB=      129192 NGot=   402653184 MDV=   237894408</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   237894408 LenY=   237857867</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=  18145 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">9.61122044e-01 2.29992897e-01 4.34367337e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="31">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="31">7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010908408 -0.001952842 0.008316358</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002012994 -0.001350071 0.000629412</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013407814 -0.007298119 -0.000085820</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001080597 0.000300556 -0.002963240</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013683886 0.001011556 -0.003897256</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000193848 0.009477818 -0.001353523</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000891120 0.003051836 -0.001099176</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.021875732 -0.008934439 -0.004711027</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006116486 -0.006811274 -0.000098158</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011871952 0.004990004 -0.000365719</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.021427535 0.010069609 0.000902066</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000788531 -0.006292254 -0.004071916</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001369373 0.005279384 0.002133784</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002665980 -0.007574260 -0.006861213</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005618266 0.004787923 0.007827658</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010646741 -0.002130831 0.000533161</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001183724 -0.003861781 0.001838436</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002961322 0.001828434 -0.002190500</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003339417 0.005057074 -0.002797659</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004937318 -0.003159083 0.003110823</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004970706 -0.000681851 -0.001970308</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005448948 0.001932723 0.005313079</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003102093 -0.001152131 0.000964089</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005248152 0.002455217 0.003827907</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003399349 -0.000824028 -0.003643724</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002913821 0.003306872 0.003329263</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007624898 -0.009531664 0.004455082</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002015353 0.009884160 -0.007051475</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002240682 -0.002932142 -0.003579620</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003080512 0.001992551 0.003601416</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005594892 -0.000938946 -0.000042201</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.021875732</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.005968991</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">-634.482664715900</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-634.482776179738</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000111463838</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-634.482776359372</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000179635</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-634.482766331294</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000010028078</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-634.482765707728</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000623566</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-634.482766598276</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000890548</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-634.482766587385</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000010892</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-634.482766605919</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000018534</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-634.482766606167</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000248</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-634.482766606198</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000031</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-634.482766606197</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">-634.482766606</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">11</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.310529000304e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.314186053469e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.128102409385e+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=168242617.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      129192 IEndB=      129192 NGot=   402653184 MDV=   237894408</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   237894408 LenY=   237857867</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=  18145 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="190">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190</array>
                     <array dataType="xsd:string" dictRef="x:label" size="190">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="190">-14.011972 -9.947872 -9.907743 -9.907310 -9.900143 -9.898248 -9.897911 -9.897825 -9.897505 -9.897243 -9.896073 -9.896021 -9.895472 -9.894763 -9.894617 -9.891202 -0.843900 -0.769440 -0.762767 -0.713615 -0.694707 -0.673599 -0.664571 -0.632682 -0.617008 -0.564990 -0.549019 -0.536622 -0.521771 -0.488703 -0.473555 -0.470579 -0.448208 -0.422968 -0.406671 -0.394751 -0.386518 -0.379611 -0.376904 -0.364107 -0.362762 -0.358600 -0.347249 -0.329426 -0.321499 -0.321369 -0.311831 -0.293241 -0.292844 -0.288760 -0.282040 -0.249343 -0.216886 -0.215135 -0.202299 -0.155526 -0.065786 -0.028133 -0.027012 -0.004827 0.040954 0.049749 0.087939 0.095587 0.100096 0.107475 0.111653 0.126244 0.127673 0.129064 0.140010 0.140619 0.147286 0.151292 0.163782 0.171325 0.175657 0.179638 0.196900 0.207800 0.220939 0.229960 0.235263 0.245984 0.246346 0.259589 0.267252 0.273223 0.274135 0.288003 0.293010 0.299482 0.304489 0.313522 0.316879 0.329731 0.330429 0.343292 0.352081 0.358870 0.363930 0.364308 0.369285 0.376495 0.380411 0.381107 0.385714 0.387720 0.397924 0.399169 0.411912 0.413845 0.418619 0.423851 0.437960 0.441043 0.447341 0.451362 0.453453 0.467544 0.487986 0.497678 0.508284 0.516458 0.527278 0.534740 0.547242 0.549021 0.561292 0.587655 0.604922 0.623328 0.636859 0.651726 0.660280 0.684241 0.688422 0.711656 0.734760 0.741303 0.783148 0.788385 0.820420 0.881351 0.892870 0.913156 0.922148 0.939038 0.952460 0.954468 0.982551 0.995346 1.016423 1.029977 1.054049 1.055839 1.059858 1.067805 1.103884 1.115938 1.134191 1.149691 1.195420 1.207227 1.248206 1.280471 1.296829 1.303644 1.340651 1.349554 1.424313 1.450210 1.488222 1.513847 22.278423 22.410301 22.516768 22.550087 22.563453 22.585392 22.627122 22.630530 22.655002 22.691800 22.727894 22.745465 22.777101 22.796887 22.818401 31.491624</array>
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                  </module>
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               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT1585.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Fri Nov  3 11:59:42 2017</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
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                     <list cmlx:templateRef="row">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="31">N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="31">-0.627725 0.374932 0.466380 -0.602626 0.204821 -0.421253 -0.399360 -0.330703 -0.853755 0.417256 -0.337358 -0.415191 -0.406256 -0.240201 -0.235004 -0.246845 0.243956 0.246426 0.223603 0.238726 0.239396 0.221220 0.240582 0.240023 0.250867 0.242312 0.295378 0.285131 0.227313 0.227261 0.230696</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="190">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="190">1   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="190">1.15903 0.83141 0.81044 0.76029 0.95414 0.98170 1.21874 0.19642 0.20630 0.57255 1.17432 0.81398 0.74660 0.39012 0.91327 0.87823 0.81019 -0.07398 -0.19534 0.22654 1.17433 0.81396 0.75259 0.40414 0.90761 0.90939 0.79763 -0.13582 -0.38765 0.21262 1.17439 0.81392 0.74901 0.58649 0.91987 0.92728 0.76293 0.17134 0.23526 0.26597 1.17442 0.81398 0.76417 0.36588 0.82717 0.94602 0.78562 -0.03679 -0.14514 0.18509 1.17437 0.81401 0.75004 0.56399 0.92505 0.92746 0.76033 0.12291 0.12926 0.24287 1.17432 0.81410 0.74354 0.53936 0.91623 0.91048 0.80733 0.11496 0.12276 0.27715 1.17438 0.81391 0.75065 0.55568 0.91640 0.93489 0.75711 0.01837 0.16218 0.25475 1.17419 0.81432 0.72078 0.74071 0.91229 0.89997 0.91758 0.23418 0.21776 0.21470 1.17440 0.81392 0.75887 0.41470 0.91400 0.91666 0.76045 -0.13608 -0.32443 0.20696 1.17435 0.81394 0.74658 0.55704 0.90869 0.93008 0.77938 0.01593 0.15500 0.26174 1.17437 0.81403 0.75014 0.55742 0.92634 0.92191 0.76540 0.10741 0.13371 0.24818 1.17439 0.81404 0.75154 0.55468 0.92058 0.92631 0.76163 0.07286 0.17819 0.25963 1.17442 0.81411 0.75439 0.52637 0.91682 0.93380 0.75233 -0.01099 0.12640 0.25084 1.17441 0.81413 0.75411 0.52946 0.92559 0.92607 0.75312 0.05970 0.05482 0.24846 1.17441 0.81417 0.75438 0.52977 0.93370 0.90877 0.76011 0.14256 -0.01742 0.25218 0.51701 0.25901 0.51814 0.25979 0.51555 0.27175 0.51896 0.26684 0.50778 0.26817 0.50773 0.26757 0.51099 0.24888 0.51841 0.27160 0.51851 0.26198 0.51667 0.26040 0.49603 0.18041 0.49570 0.19867 0.51665 0.26279 0.51669 0.26122 0.51615 0.25811</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="31">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="31">N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="31">-0.691013 0.316082 0.551213 -0.606470 0.319583 -0.410289 -0.420224 -0.338310 -0.846475 0.500555 -0.342720 -0.398911 -0.413853 -0.238473 -0.239872 -0.252647 0.223981 0.222068 0.212701 0.214202 0.224042 0.224693 0.240126 0.209985 0.219510 0.222927 0.323570 0.305629 0.220563 0.222086 0.225740</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">1.59161242e+00 8.09776766e-02 7.91184980e-03</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">4.0455 0.2058 0.0201</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.0508</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-63.3271 -80.9020 -104.5546</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">2.3187 0.3435 0.3547</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">19.6008 2.0259 -21.6267 2.3187 0.3435 0.3547</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">139.7645 11.0479 -8.2859 3.2039 19.9418 -0.8398 0.3360 -1.1819 -1.9215 0.1837</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-5978.8868 -791.2810 -124.8491 144.1704 -8.6957 58.2228 -2.8883 -29.3105 -6.6366 -1218.5026 -1446.3813 -183.2680 4.6281 -5.8997 -10.3267</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">-634.4827666</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.239E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.191E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">14.5727071,1.5062001,-16.0789072,1.7238816,0.2554192,0.2637338</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C15H15N1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">1.5916124 0.0809777 0.0079118</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="5.42807123"
                        y3="0.80780969"
                        z3="0.07578781">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000055854 0.000020098 -0.000071650</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000002184 0.000023250 -0.000005846</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000026697 0.000023032 0.000003031</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000003543 -0.000000876 -0.000007591</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000094111 -0.000018528 0.000058097</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000016385 -0.000002953 -0.000019571</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000000350 -0.000024427 -0.000009894</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000072139 0.000025628 0.000006020</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000004775 0.000001331 -0.000011601</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000017042 -0.000006803 -0.000016864</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000037180 -0.000036275 0.000040738</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000019275 0.000000713 0.000003923</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000020147 -0.000002471 0.000011574</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000010953 0.000015177 -0.000022920</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000006285 -0.000018251 0.000005076</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000016989 -0.000002202 -0.000003842</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000007297 0.000014135 0.000004542</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000006835 -0.000009531 -0.000004817</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000006565 -0.000007583 -0.000001476</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000017120 -0.000010141 -0.000031017</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000015902 0.000003019 0.000011039</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000000617 0.000003452 -0.000012436</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000008853 0.000013911 0.000022235</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000005106 0.000006770 -0.000009216</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000015353 0.000002217 0.000017911</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000008386 -0.000014036 -0.000007177</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000023246 -0.000010563 0.000020797</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000010797 0.000015535 0.000016367</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000007312 0.000007620 0.000013766</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000000322 -0.000015007 -0.000004733</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000007173 0.000003758 0.000005536</array>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a2"
                        x3="3.58561034"
                        y3="-0.81742442"
                        z3="0.03845596"/>
                  <atom elementType="C"
                        id="a3"
                        x3="1.23289919"
                        y3="0.01006531"
                        z3="0.03593472"/>
                  <atom elementType="C"
                        id="a4"
                        x3="2.19548154"
                        y3="-1.04202412"
                        z3="0.02646396"/>
                  <atom elementType="C"
                        id="a5"
                        x3="4.05874072"
                        y3="0.53494445"
                        z3="0.06174588"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.73428322"
                        y3="1.34513227"
                        z3="0.05922853"/>
                  <atom elementType="C"
                        id="a7"
                        x3="3.11228146"
                        y3="1.60198991"
                        z3="0.0718415"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.19433588"
                        y3="-0.32645252"
                        z3="0.02159123"/>
                  <atom elementType="C"
                        id="a9"
                        x3="4.57343589"
                        y3="-1.96968886"
                        z3="0.02785116"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.68328059"
                        y3="0.19519098"
                        z3="0.00951921"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.25477463"
                        y3="0.54570433"
                        z3="0.02364919"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.16788379"
                        y3="-1.14793264"
                        z3="-0.01341878"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.64983169"
                        y3="1.2447699"
                        z3="0.01886417"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-4.54936071"
                        y3="-1.4214429"
                        z3="-0.02562562"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-5.0334609"
                        y3="0.97164042"
                        z3="0.00660537"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-5.49398159"
                        y3="-0.36524992"
                        z3="-0.01567596"/>
                  <atom elementType="H"
                        id="a17"
                        x3="1.83566637"
                        y3="-2.07997124"
                        z3="0.00873922"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.03963308"
                        y3="2.19222684"
                        z3="0.06783419"/>
                  <atom elementType="H"
                        id="a19"
                        x3="3.47427705"
                        y3="2.63802947"
                        z3="0.09000074"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.40799919"
                        y3="-1.40547674"
                        z3="0.0079682"/>
                  <atom elementType="H"
                        id="a21"
                        x3="5.23816751"
                        y3="-1.93665045"
                        z3="-0.85971037"/>
                  <atom elementType="H"
                        id="a22"
                        x3="5.22163823"
                        y3="-1.9668635"
                        z3="0.9281074"/>
                  <atom elementType="H"
                        id="a23"
                        x3="4.04911065"
                        y3="-2.93944321"
                        z3="0.00626083"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-1.04791037"
                        y3="1.62556989"
                        z3="0.03783231"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.45993364"
                        y3="-1.98420377"
                        z3="-0.02220405"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.3016494"
                        y3="2.28563454"
                        z3="0.03634782"/>
                  <atom elementType="H"
                        id="a27"
                        x3="6.11313072"
                        y3="0.05906995"
                        z3="0.065489"/>
                  <atom elementType="H"
                        id="a28"
                        x3="5.76300728"
                        y3="1.76662591"
                        z3="0.08937543"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-4.89598207"
                        y3="-2.46143393"
                        z3="-0.04348726"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-5.75204605"
                        y3="1.79931324"
                        z3="0.01445461"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-6.56780401"
                        y3="-0.58255691"
                        z3="-0.0254274"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a28" order="S"/>
                  <bond atomRefs2="a1 a27" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
                  <bond atomRefs2="a16 a31" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">194.16719999999992</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C15H15N/c1-12-11-14(9-10-15(12)16)8-7-13-5-3-2-4-6-13/h2-11H,16H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,16,14,15,12,13,11,8,6,7,4,2,10,3,5,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3/rA:31NC3C3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s2s3;s1s2;s3;s5s6;s3;s2;;s8s10;s10;s10;s12;s13;s14s15;s4;s6;s7;s8;s9;s9;s9;s11;s12;s13;s1;s1;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2069</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000198562</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">3-Nov-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">87</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C15H15N)]</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="5.42807"
                        y3="0.80781"
                        z3="0.07579"/>
                  <atom elementType="C"
                        id="a2"
                        x3="3.58561"
                        y3="-0.81742"
                        z3="0.03846"/>
                  <atom elementType="C"
                        id="a3"
                        x3="1.2329"
                        y3="0.01007"
                        z3="0.03594"/>
                  <atom elementType="C"
                        id="a4"
                        x3="2.19548"
                        y3="-1.04202"
                        z3="0.02646"/>
                  <atom elementType="C"
                        id="a5"
                        x3="4.05874"
                        y3="0.53494"
                        z3="0.06175"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.73428"
                        y3="1.34513"
                        z3="0.05923"/>
                  <atom elementType="C"
                        id="a7"
                        x3="3.11228"
                        y3="1.60199"
                        z3="0.07184"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.19434"
                        y3="-0.32645"
                        z3="0.02159"/>
                  <atom elementType="C"
                        id="a9"
                        x3="4.57344"
                        y3="-1.96969"
                        z3="0.02785"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.68328"
                        y3="0.19519"
                        z3="0.00952"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.25477"
                        y3="0.5457"
                        z3="0.02365"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.16788"
                        y3="-1.14793"
                        z3="-0.01342"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.64983"
                        y3="1.24477"
                        z3="0.01886"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-4.54936"
                        y3="-1.42144"
                        z3="-0.02563"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-5.03346"
                        y3="0.97164"
                        z3="0.00661"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-5.49398"
                        y3="-0.36525"
                        z3="-0.01568"/>
                  <atom elementType="H"
                        id="a17"
                        x3="1.83567"
                        y3="-2.07997"
                        z3="0.00874"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.03963"
                        y3="2.19223"
                        z3="0.06783"/>
                  <atom elementType="H"
                        id="a19"
                        x3="3.47428"
                        y3="2.63803"
                        z3="0.0900"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.4080"
                        y3="-1.40548"
                        z3="0.00797"/>
                  <atom elementType="H"
                        id="a21"
                        x3="5.23817"
                        y3="-1.93665"
                        z3="-0.85971"/>
                  <atom elementType="H"
                        id="a22"
                        x3="5.22164"
                        y3="-1.96686"
                        z3="0.92811"/>
                  <atom elementType="H"
                        id="a23"
                        x3="4.04911"
                        y3="-2.93944"
                        z3="0.00626"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-1.04791"
                        y3="1.62557"
                        z3="0.03783"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.45993"
                        y3="-1.9842"
                        z3="-0.0222"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.30165"
                        y3="2.28564"
                        z3="0.03635"/>
                  <atom elementType="H"
                        id="a27"
                        x3="6.11313"
                        y3="0.05907"
                        z3="0.06549"/>
                  <atom elementType="H"
                        id="a28"
                        x3="5.76301"
                        y3="1.76663"
                        z3="0.08938"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-4.89598"
                        y3="-2.46143"
                        z3="-0.04349"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-5.75205"
                        y3="1.79931"
                        z3="0.01446"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-6.5678"
                        y3="-0.58256"
                        z3="-0.02543"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a28" order="S"/>
                  <bond atomRefs2="a1 a27" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
                  <bond atomRefs2="a16 a31" order="S"/>
               </bondArray>
               <formula concise="C 15 H 15 N 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">194.16719999999992</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C15H15N/c1-12-11-14(9-10-15(12)16)8-7-13-5-3-2-4-6-13/h2-11H,16H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,16,14,15,12,13,11,8,6,7,4,2,10,3,5,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3/rA:31NC3C3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s2s3;s1s2;s3;s5s6;s3;s2;;s8s10;s10;s10;s12;s13;s14s15;s4;s6;s7;s8;s9;s9;s9;s11;s12;s13;s1;s1;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28266.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=000198562-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000198562</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="31">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="31">14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="31">14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="31">2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="31">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000095 0.000023 0.010199 0.002329</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-5.652571e-07</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">920.5479711403</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">190</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">444</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">190</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">56</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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="5.428071"
                                 y3="0.80781"
                                 z3="0.075788">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="3.58561"
                                 y3="-0.817424"
                                 z3="0.038456">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="1.232899"
                                 y3="0.010065"
                                 z3="0.035935">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="2.195482"
                                 y3="-1.042024"
                                 z3="0.026464">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="4.058741"
                                 y3="0.534944"
                                 z3="0.061746">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.734283"
                                 y3="1.345132"
                                 z3="0.059229">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.112281"
                                 y3="1.60199"
                                 z3="0.071842">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.194336"
                                 y3="-0.326453"
                                 z3="0.021591">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="4.573436"
                                 y3="-1.969689"
                                 z3="0.027851">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.683281"
                                 y3="0.195191"
                                 z3="0.009519">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.254775"
                                 y3="0.545704"
                                 z3="0.023649">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.167884"
                                 y3="-1.147933"
                                 z3="-0.013419">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.649832"
                                 y3="1.24477"
                                 z3="0.018864">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.549361"
                                 y3="-1.421443"
                                 z3="-0.025626">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-5.033461"
                                 y3="0.97164"
                                 z3="0.006605">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-5.493982"
                                 y3="-0.36525"
                                 z3="-0.015676">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.835666"
                                 y3="-2.079971"
                                 z3="0.008739">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.039633"
                                 y3="2.192227"
                                 z3="0.067834">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.474277"
                                 y3="2.638029"
                                 z3="0.090001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.407999"
                                 y3="-1.405477"
                                 z3="0.007968">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="5.238168"
                                 y3="-1.93665"
                                 z3="-0.85971">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="5.221638"
                                 y3="-1.966864"
                                 z3="0.928107">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.049111"
                                 y3="-2.939443"
                                 z3="0.006261">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.04791"
                                 y3="1.62557"
                                 z3="0.037832">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.459934"
                                 y3="-1.984204"
                                 z3="-0.022204">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.301649"
                                 y3="2.285635"
                                 z3="0.036348">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="6.113131"
                                 y3="0.05907"
                                 z3="0.065489">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="5.763007"
                                 y3="1.766626"
                                 z3="0.089375">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.895982"
                                 y3="-2.461434"
                                 z3="-0.043487">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-5.752046"
                                 y3="1.799313"
                                 z3="0.014455">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-6.567804"
                                 y3="-0.582557"
                                 z3="-0.025427">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a28" order="S"/>
                           <bond atomRefs2="a1 a27" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a16 a31" order="S"/>
                        </bondArray>
                        <formula concise="C 15 H 15 N 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">194.16719999999992</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H15N/c1-12-11-14(9-10-15(12)16)8-7-13-5-3-2-4-6-13/h2-11H,16H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,16,14,15,12,13,11,8,6,7,4,2,10,3,5,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3/rA:31NC3C3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s2s3;s1s2;s3;s5s6;s3;s2;;s8s10;s10;s10;s12;s13;s14s15;s4;s6;s7;s8;s9;s9;s9;s11;s12;s13;s1;s1;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="496">0.000000 2.457121 0.000000 4.270533 2.493991 0.000000 3.724775 1.408206 1.426025 0.000000 1.396323 1.432932 2.874291 2.441272 0.000000 3.732701 2.846839 1.426300 2.431520 2.461608 0.000000 2.448187 2.465506 2.463248 2.798819 1.426350 1.401789 0.000000 5.735935 3.811736 1.466441 2.494653 4.339618 2.552486 3.828202 0.000000 2.906407 1.517771 3.883127 2.552495 2.557195 4.364609 3.859249 5.043006 0.000000 8.134723 6.350214 3.920642 5.033221 6.750779 4.565053 5.964185 2.543050 7.572779 0.000000 6.688187 5.028684 2.544716 3.798047 5.313663 3.094320 4.493244 1.373023 6.347855 1.470948 0.000000 8.816084 6.761776 4.550856 5.364560 7.420366 5.500172 6.856371 3.085133 7.784923 1.428058 2.555341 0.000000 9.088592 7.523606 5.036452 6.276717 7.741304 5.385202 6.771749 3.795945 8.829211 1.426858 2.494998 2.440972 0.000000 10.223943 8.157616 5.957142 6.755707 8.828052 6.866245 8.237196 4.490821 9.139412 2.469209 3.837498 1.408345 2.814218 0.000000 10.463043 8.802849 6.339776 7.504189 9.102850 6.778246 8.170356 5.010230 10.047106 2.475122 3.802654 2.823715 1.410383 2.441769 0.000000 10.985248 9.091006 6.737541 7.719304 9.595356 7.428246 8.828672 5.299919 10.194559 2.866142 4.336157 2.454247 2.448315 1.417022 1.414161 0.000000 4.609680 2.158057 2.175389 1.098688 3.432587 3.426975 3.897507 2.682517 2.740057 5.059372 4.055270 5.089666 6.414413 6.418988 7.516465 7.527590 0.000000 4.601637 3.942190 2.190936 3.434833 3.444073 1.095528 2.155056 2.805097 5.459937 4.225120 2.824411 5.372753 4.784470 6.656140 6.194841 7.016822 4.346129 0.000000 2.677165 3.457630 3.454402 3.896427 2.182971 2.167973 1.097610 4.717155 4.737413 6.624912 5.171669 7.646078 7.259419 8.992855 8.669799 9.458357 4.995115 2.475222 0.000000 6.242031 4.036787 2.167277 2.628793 4.870307 3.486811 4.630476 1.100059 5.013325 2.781915 2.127060 2.771958 4.187291 4.141529 5.200537 5.191325 2.342856 3.878492 5.606134 0.000000 2.905732 2.188679 4.542473 3.292962 2.889447 4.887919 4.231921 5.734241 1.109380 8.249222 7.007190 8.485281 9.481027 9.836506 10.710510 10.879372 3.514508 5.961179 4.994092 5.737091 0.000000 2.909962 2.188442 4.540293 3.290275 2.891704 4.887321 4.233119 5.731099 1.109340 8.246577 7.005353 8.481816 9.478623 9.832574 10.707522 10.875680 3.510390 5.960476 4.996072 5.731895 1.788149 0.000000 3.993528 2.172288 4.078177 2.652649 3.474843 4.870197 4.637517 4.983452 1.102636 7.426375 6.346476 7.436055 8.762507 8.731498 9.888867 9.884208 2.374455 5.949352 5.607641 4.713691 1.780269 1.780598 0.000000 6.527519 5.238103 2.794987 4.199497 5.221870 2.796373 4.160397 2.130551 6.672744 2.172838 1.099593 3.491309 2.629708 4.642033 4.038962 4.871733 4.695412 2.163293 4.634433 3.098003 7.280781 7.280481 6.842511 0.000000 8.368128 6.157407 4.197321 4.750049 6.989011 5.355611 6.627157 2.807666 7.033563 2.191039 2.802668 1.095728 3.441485 2.163889 3.919296 3.438968 4.296779 5.449555 7.522798 2.132199 7.743672 7.740151 6.578827 3.876582 0.000000 8.854012 7.554026 5.073494 6.425874 7.565772 5.123054 6.450359 4.059386 8.951247 2.180150 2.686487 3.436533 1.097696 3.911912 2.174084 3.440381 6.741757 4.342401 6.785295 4.690237 9.568651 9.566891 9.018648 2.348410 4.352406 0.000000 1.014901 2.675320 4.880568 4.069632 2.108788 4.563804 3.374277 6.319390 2.547144 8.797643 7.384078 9.359504 9.834811 10.765173 11.184041 11.615150 4.782826 5.503703 3.689875 6.683812 2.367372 2.375558 3.640710 7.330429 8.813632 9.674530 0.000000 1.015724 3.379492 4.859037 4.540893 2.102933 4.050825 2.655892 6.314706 3.921596 8.591599 7.123499 9.395001 9.427558 10.794533 10.826014 11.457562 5.497892 4.742559 2.449006 6.939033 3.858817 3.864647 5.009135 6.812572 9.038691 9.079657 1.743245 0.000000 10.829970 8.639843 6.608918 7.232460 9.443327 7.645973 8.980924 5.164093 9.482446 3.457819 4.722899 2.170832 3.910591 1.096379 3.436191 2.179992 6.742650 7.543241 9.802223 4.610823 10.180502 10.176189 8.957994 5.614078 2.482445 5.008287 11.294485 11.467702 0.000000 11.224164 9.697407 7.210501 8.440174 9.892038 7.500227 8.866709 5.950384 10.991867 3.462737 4.668733 3.919812 2.174130 3.438216 1.096115 2.180100 8.521869 6.803244 9.264674 6.231337 11.640721 11.637895 10.886623 4.707401 5.015411 2.498286 11.992226 11.515343 4.346282 0.000000 12.076605 10.156331 7.823422 8.775476 10.685498 8.523368 9.923999 6.378785 11.227386 3.961771 5.431727 3.446629 3.443203 2.185828 2.184208 1.095633 8.535908 8.098223 10.546511 6.214621 11.912622 11.908672 10.875422 5.945507 4.340417 4.347196 12.697483 12.553117 2.515053 2.518006 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C15H15N</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="-5.310949"
                                 y3="-0.821247"
                                 z3="0.000413">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-3.469134"
                                 y3="0.805147"
                                 z3="-0.000258">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-1.116024"
                                 y3="-0.02121"
                                 z3="0.001078">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-2.079075"
                                 y3="1.030493"
                                 z3="0.000588">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-3.941699"
                                 y3="-0.547619"
                                 z3="-0.000219">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.616851"
                                 y3="-1.356689"
                                 z3="0.001184">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.994767"
                                 y3="-1.614294"
                                 z3="0.000565">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.311098"
                                 y3="0.316093"
                                 z3="0.001483">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-4.457473"
                                 y3="1.957021"
                                 z3="-0.000573">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.800342"
                                 y3="-0.204253"
                                 z3="-0.001273">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.371958"
                                 y3="-0.555546"
                                 z3="-0.002107">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.284381"
                                 y3="1.13927"
                                 z3="-0.001018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.767361"
                                 y3="-1.253443"
                                 z3="-0.000844">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.665765"
                                 y3="1.413521"
                                 z3="0.000277">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="5.150897"
                                 y3="-0.979571"
                                 z3="0.000409">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="5.610853"
                                 y3="0.357699"
                                 z3="0.001063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-1.719695"
                                 y3="2.068743"
                                 z3="0.000685">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.921829"
                                 y3="-2.203522"
                                 z3="0.002008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-3.356332"
                                 y3="-2.650642"
                                 z3="0.000915">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.524279"
                                 y3="1.395292"
                                 z3="0.005289">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-5.116104"
                                 y3="1.936837"
                                 z3="-0.893054">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-5.111813"
                                 y3="1.940597"
                                 z3="0.895086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.933525"
                                 y3="2.927212"
                                 z3="-0.004223">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.165571"
                                 y3="-1.635592"
                                 z3="-0.005319">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.576066"
                                 y3="1.975277"
                                 z3="-0.002274">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.419616"
                                 y3="-2.294601"
                                 z3="-0.001146">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-5.996318"
                                 y3="-0.07273"
                                 z3="-0.003494">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-5.645464"
                                 y3="-1.780302"
                                 z3="-0.002481">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="5.011951"
                                 y3="2.45381"
                                 z3="0.000178">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="5.869848"
                                 y3="-1.806962"
                                 z3="0.000929">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="6.684602"
                                 y3="0.575585"
                                 z3="0.001877">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a28" order="S"/>
                           <bond atomRefs2="a1 a27" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a16 a31" order="S"/>
                        </bondArray>
                        <formula concise="C 15 H 15 N 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">194.16719999999992</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H15N/c1-12-11-14(9-10-15(12)16)8-7-13-5-3-2-4-6-13/h2-11H,16H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,16,14,15,12,13,11,8,6,7,4,2,10,3,5,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3/rA:31NC3C3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s2s3;s1s2;s3;s5s6;s3;s2;;s8s10;s10;s10;s12;s13;s14s15;s4;s6;s7;s8;s9;s9;s9;s11;s12;s13;s1;s1;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.8679435 0.1789840 0.1635039</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= 8001 NPrTT= 40851 LenC2= 6891 LenP2D= 22681.</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= 190 RedAO= T EigKep= 4.61D-04 NBF= 190</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190</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= 184 184 184 184 184 MxSgAt= 31 MxSgA2= 31.</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">-634.219660247334</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-634.317982146411</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.098321899077</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-634.471598237738</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.153616091327</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-634.468790508755</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.002807728983</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-634.481849675299</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.013059166544</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-634.482748061510</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000898386211</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-634.482769877536</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000021816026</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-634.482780912384</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000011034849</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-634.482768368712</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000012543673</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-634.482768321571</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000047141</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-634.482768542486</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000220916</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-634.482768567948</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000025462</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-634.482768579561</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000011614</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-634.482768580144</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000582</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-634.482768580187</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000043</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-634.482768580200</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000013</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">-634.482768580</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.310528853692e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.314185994078e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.128102368988e+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=168242933.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      129508 IEndB=      129508 NGot=   402653184 MDV=   237894092</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   237894092 LenY=   237857551</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=  18145 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=    31.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     32 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=1111111111111111111111111111111</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= 402652680 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=168122639.</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= 18145 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 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">93 vectors produced by pass 0 Test12= 7.82D-15 1.04D-09 XBig12= 1.74D+03 3.81D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 93 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">93 vectors produced by pass 1 Test12= 7.82D-15 1.04D-09 XBig12= 2.36D+02 3.28D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">93 vectors produced by pass 2 Test12= 7.82D-15 1.04D-09 XBig12= 1.18D+00 1.10D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">93 vectors produced by pass 3 Test12= 7.82D-15 1.04D-09 XBig12= 5.34D-04 2.29D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">60 vectors produced by pass 4 Test12= 7.82D-15 1.04D-09 XBig12= 6.95D-08 2.59D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">9 vectors produced by pass 5 Test12= 7.82D-15 1.04D-09 XBig12= 5.16D-12 1.82D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 7.82D-15 1.04D-09 XBig12= 2.34D-15 4.43D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 3.55D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 443 with 96 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 217.38 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">412.785 2.797 167.846 0.007 0.022 71.506</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">822.001 0.501 350.043 -0.065 0.073 106.214</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">PT1438.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Fri Nov  3 12:05:50 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="56">-14.01197 -9.94787 -9.90774 -9.90731 -9.90014 -9.89825 -9.89791 -9.89783 -9.89751 -9.89724 -9.89607 -9.89602 -9.89547 -9.89476 -9.89462 -9.89120 -0.84390 -0.76944 -0.76277 -0.71362 -0.69471 -0.67360 -0.66457 -0.63268 -0.61701 -0.56499 -0.54902 -0.53662 -0.52177 -0.48870 -0.47356 -0.47058 -0.44821 -0.42297 -0.40667 -0.39475 -0.38652 -0.37961 -0.37690 -0.36411 -0.36276 -0.35860 -0.34725 -0.32943 -0.32150 -0.32137 -0.31183 -0.29324 -0.29284 -0.28876 -0.28204 -0.24934 -0.21689 -0.21514 -0.20230 -0.15553</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="134">-0.06579 -0.02813 -0.02701 -0.00483 0.04095 0.04975 0.08794 0.09559 0.10010 0.10747 0.11165 0.12624 0.12767 0.12906 0.14001 0.14062 0.14729 0.15129 0.16378 0.17132 0.17566 0.17964 0.19690 0.20780 0.22094 0.22996 0.23526 0.24598 0.24635 0.25959 0.26725 0.27322 0.27413 0.28800 0.29300 0.29948 0.30449 0.31352 0.31688 0.32973 0.33043 0.34329 0.35208 0.35887 0.36393 0.36431 0.36928 0.37650 0.38041 0.38111 0.38571 0.38772 0.39792 0.39917 0.41191 0.41384 0.41862 0.42385 0.43796 0.44104 0.44734 0.45136 0.45345 0.46754 0.48799 0.49768 0.50828 0.51646 0.52728 0.53474 0.54724 0.54902 0.56129 0.58766 0.60492 0.62333 0.63686 0.65173 0.66028 0.68424 0.68842 0.71166 0.73476 0.74130 0.78315 0.78839 0.82042 0.88135 0.89287 0.91316 0.92215 0.93904 0.95246 0.95447 0.98255 0.99534 1.01642 1.02998 1.05405 1.05584 1.05986 1.06780 1.10388 1.11594 1.13419 1.14969 1.19542 1.20723 1.24820 1.28047 1.29683 1.30364 1.34065 1.34955 1.42431 1.45021 1.48822 1.51385 22.27842 22.41030 22.51677 22.55009 22.56345 22.58539 22.62712 22.63053 22.65500 22.69180 22.72789 22.74546 22.77710 22.79689 22.81840 31.49162</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="31">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="31">N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="31">-0.691013 0.316080 0.551208 -0.606472 0.319585 -0.410282 -0.420226 -0.338311 -0.846475 0.500550 -0.342720 -0.398905 -0.413855 -0.238473 -0.239871 -0.252646 0.223981 0.222066 0.212703 0.214203 0.224043 0.224694 0.240126 0.209985 0.219509 0.222927 0.323570 0.305630 0.220564 0.222086 0.225740</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="16">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="16">N C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="16">-0.061814 0.316080 0.551208 -0.382491 0.319585 -0.188216 -0.207523 -0.124107 -0.157612 0.500550 -0.132734 -0.179396 -0.190928 -0.017910 -0.017786 -0.026906</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">-1.59159448e+00 -8.17650794e-02 -4.20036328e-03</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">4.12784922e+02 2.79728006e+00 1.67845753e+02 6.93814564e-03 2.17579457e-02 7.15055611e+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">-5.7774 -0.0008 -0.0006 0.0003 4.2842 16.9503 28.2634 48.1816 64.3900</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="87">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="87">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="87">28.2082 48.1784 64.3898 94.2824 154.7718 183.5260 185.4803 225.5147 234.9872 257.4551 304.9919 332.6886 361.0336 394.0031 398.7895 405.0273 443.4881 479.3065 499.5205 509.3369 551.3268 582.1800 615.8860 625.8872 694.9459 739.2052 743.8690 766.8964 787.7666 816.7516 841.3052 851.9677 864.0919 903.2042 920.6350 933.7072 944.7264 973.2676 975.2622 985.5067 988.1830 992.1282 1024.9837 1027.1472 1044.2831 1081.8610 1148.9462 1170.2408 1180.2041 1191.3532 1220.0506 1247.4912 1285.9034 1302.1890 1316.8446 1330.8372 1340.3931 1380.2008 1390.5390 1401.6009 1427.1348 1441.9653 1474.7191 1482.9811 1486.1419 1520.7711 1575.8737 1580.3911 1604.8658 1626.1100 1637.5137 1647.2271 2951.2284 3017.8255 3083.1054 3085.1229 3094.4065 3106.8056 3112.5917 3113.2339 3121.2127 3134.7569 3144.7707 3146.4168 3161.9611 3568.6239 3708.3790</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="87">3.5741 4.7969 4.4291 3.7420 2.7623 1.0855 5.4390 2.2283 4.3843 3.4355 2.8882 1.1541 3.4843 3.5406 1.1598 2.7814 2.8248 4.5929 2.9223 4.3931 4.6013 2.8957 6.4173 6.2127 1.6911 2.8932 5.4683 1.9168 4.3275 1.5036 1.3041 4.2114 1.5887 1.4551 1.7142 3.3666 1.3738 1.3759 1.1876 3.6973 1.9773 1.2859 1.7777 1.7229 1.5164 1.6271 1.5909 1.0741 1.4617 1.1164 2.8555 1.4169 2.0722 1.5296 1.3721 2.4296 1.6076 4.5808 2.7209 1.6170 3.1264 2.3437 1.0448 1.5921 1.6548 3.0808 6.3551 5.7639 5.7099 3.2732 1.9726 2.5700 1.0395 1.0975 1.0907 1.0951 1.0862 1.0906 1.0867 1.0874 1.0855 1.0913 1.0955 1.0950 1.1013 1.0449 1.1037</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="87">0.0017 0.0066 0.0108 0.0196 0.0390 0.0215 0.1102 0.0668 0.1426 0.1342 0.1583 0.0753 0.2676 0.3238 0.1087 0.2688 0.3273 0.6217 0.4296 0.6715 0.8240 0.5783 1.4342 1.4339 0.4812 0.9314 1.7828 0.6642 1.5823 0.5910 0.5438 1.8011 0.6989 0.6994 0.8560 1.7293 0.7224 0.7679 0.6655 2.1157 1.1376 0.7457 1.1003 1.0710 0.9743 1.1220 1.2373 0.8666 1.1996 0.9336 2.5043 1.2991 2.0188 1.5282 1.4019 2.5354 1.7018 5.1413 3.0998 1.8716 3.7517 2.8712 1.3388 2.0630 2.1534 4.1980 9.2985 8.4819 8.6648 5.0994 3.1165 4.1086 5.3344 5.8891 6.1084 6.1414 6.1279 6.2022 6.2028 6.2098 6.2308 6.3182 6.3833 6.3872 6.4877 7.8404 8.9426</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="87">0.0609 2.2142 0.5970 0.1000 0.3288 1.3668 0.2390 0.6713 0.1053 0.7337 1.1138 234.2180 2.7760 4.7117 59.4934 0.7479 1.3268 7.8252 6.8223 19.5058 3.4534 12.9484 0.0095 0.1010 50.7105 14.5256 0.2700 29.1817 2.2570 49.3966 0.0046 0.1869 5.5246 4.8448 0.3669 1.6040 4.5600 1.0214 49.3201 0.1961 8.1208 11.3533 2.8553 15.6441 7.7131 10.0161 41.4896 0.2266 2.3516 2.5349 21.0062 19.5836 0.9899 7.0987 5.4444 82.1244 62.6779 9.0515 2.0608 10.4030 44.5199 3.8387 13.5622 15.4397 9.8992 169.9586 50.3259 7.9047 161.5736 22.9707 244.7629 128.7585 61.5736 28.6408 1.1978 11.1388 41.4058 28.3455 29.3767 5.5814 2.3141 12.1984 45.0564 21.5121 40.5092 139.7600 23.2024</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="31">7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
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                        <array dataType="xsd:double" id="a1.57" size="3">0.000024273 -0.000009084 0.000023047</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.58" size="3">0.000011388 0.000015866 0.000023113</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.59" size="3">0.000007165 0.000007179 0.000011360</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.60" size="3">-0.000000283 -0.000015103 -0.000004645</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.61" size="3">0.000006841 0.000003648 0.000005527</array>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a2"
                        x3="3.58561"
                        y3="-0.817424"
                        z3="0.038456"/>
                  <atom elementType="C"
                        id="a3"
                        x3="1.232899"
                        y3="0.010065"
                        z3="0.035935"/>
                  <atom elementType="C"
                        id="a4"
                        x3="2.195482"
                        y3="-1.042024"
                        z3="0.026464"/>
                  <atom elementType="C"
                        id="a5"
                        x3="4.058741"
                        y3="0.534944"
                        z3="0.061746"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.734283"
                        y3="1.345132"
                        z3="0.059229"/>
                  <atom elementType="C"
                        id="a7"
                        x3="3.112281"
                        y3="1.60199"
                        z3="0.071842"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.194336"
                        y3="-0.326453"
                        z3="0.021591"/>
                  <atom elementType="C"
                        id="a9"
                        x3="4.573436"
                        y3="-1.969689"
                        z3="0.027851"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.683281"
                        y3="0.195191"
                        z3="0.009519"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.254775"
                        y3="0.545704"
                        z3="0.023649"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.167884"
                        y3="-1.147933"
                        z3="-0.013419"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.649832"
                        y3="1.24477"
                        z3="0.018864"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-4.549361"
                        y3="-1.421443"
                        z3="-0.025626"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-5.033461"
                        y3="0.97164"
                        z3="0.006605"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-5.493982"
                        y3="-0.36525"
                        z3="-0.015676"/>
                  <atom elementType="H"
                        id="a17"
                        x3="1.835666"
                        y3="-2.079971"
                        z3="0.008739"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.039633"
                        y3="2.192227"
                        z3="0.067834"/>
                  <atom elementType="H"
                        id="a19"
                        x3="3.474277"
                        y3="2.638029"
                        z3="0.090001"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.407999"
                        y3="-1.405477"
                        z3="0.007968"/>
                  <atom elementType="H"
                        id="a21"
                        x3="5.238168"
                        y3="-1.93665"
                        z3="-0.85971"/>
                  <atom elementType="H"
                        id="a22"
                        x3="5.221638"
                        y3="-1.966864"
                        z3="0.928107"/>
                  <atom elementType="H"
                        id="a23"
                        x3="4.049111"
                        y3="-2.939443"
                        z3="0.006261"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-1.04791"
                        y3="1.62557"
                        z3="0.037832"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.459934"
                        y3="-1.984204"
                        z3="-0.022204"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.301649"
                        y3="2.285635"
                        z3="0.036348"/>
                  <atom elementType="H"
                        id="a27"
                        x3="6.113131"
                        y3="0.05907"
                        z3="0.065489"/>
                  <atom elementType="H"
                        id="a28"
                        x3="5.763007"
                        y3="1.766626"
                        z3="0.089375"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-4.895982"
                        y3="-2.461434"
                        z3="-0.043487"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-5.752046"
                        y3="1.799313"
                        z3="0.014455"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-6.567804"
                        y3="-0.582557"
                        z3="-0.025427"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a28" order="S"/>
                  <bond atomRefs2="a1 a27" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
                  <bond atomRefs2="a16 a31" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">194.16719999999992</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C15H15N/c1-12-11-14(9-10-15(12)16)8-7-13-5-3-2-4-6-13/h2-11H,16H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,16,14,15,12,13,11,8,6,7,4,2,10,3,5,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3/rA:31NC3C3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s2s3;s1s2;s3;s5s6;s3;s2;;s8s10;s10;s10;s12;s13;s14s15;s4;s6;s7;s8;s9;s9;s9;s11;s12;s13;s1;s1;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
