<?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-KIMIK2026</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000276102</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">19-Mar-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#popt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInputnosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="N"
                        id="a1"
                        x3="0.96321"
                        y3="0.16974"
                        z3="0.10307"/>
                  <atom elementType="N"
                        id="a2"
                        x3="3.33236"
                        y3="1.52963"
                        z3="-0.83242"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-1.45571"
                        y3="0.78947"
                        z3="-1.65786"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.91178"
                        y3="1.11983"
                        z3="-1.05089"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.9995"
                        y3="2.19956"
                        z3="-0.82916"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.49549"
                        y3="1.77045"
                        z3="-1.09164"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.26395"
                        y3="-0.34162"
                        z3="0.4021"/>
                  <atom elementType="C"
                        id="a8"
                        x3="3.43138"
                        y3="0.40024"
                        z3="0.04638"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.39734"
                        y3="-1.52075"
                        z3="1.14905"/>
                  <atom elementType="C"
                        id="a10"
                        x3="4.69034"
                        y3="-0.04939"
                        z3="0.46521"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.55253"
                        y3="0.34277"
                        z3="-0.86875"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.66386"
                        y3="-1.95552"
                        z3="1.55485"/>
                  <atom elementType="C"
                        id="a13"
                        x3="4.80265"
                        y3="-1.22591"
                        z3="1.21516"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.48106"
                        y3="0.27829"
                        z3="0.53691"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.70188"
                        y3="-0.14459"
                        z3="-1.53105"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-4.67939"
                        y3="-0.7627"
                        z3="0.6087"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.5385"
                        y3="-0.27032"
                        z3="1.26053"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-4.74686"
                        y3="-0.69404"
                        z3="-0.79234"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-5.81409"
                        y3="-1.3371"
                        z3="1.39377"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.11182"
                        y3="0.59344"
                        z3="-2.02255"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.98979"
                        y3="2.93443"
                        z3="-1.66223"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.79997"
                        y3="2.7538"
                        z3="0.11433"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-0.46419"
                        y3="2.69018"
                        z3="-1.71396"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-0.78842"
                        y3="2.09707"
                        z3="-0.0663"/>
                  <atom elementType="H"
                        id="a25"
                        x3="0.24002"
                        y3="-0.55634"
                        z3="0.02701"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.08951"
                        y3="2.20532"
                        z3="-0.69828"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-1.68436"
                        y3="0.98081"
                        z3="-2.63331"/>
                  <atom elementType="H"
                        id="a28"
                        x3="1.51578"
                        y3="-2.09615"
                        z3="1.42308"/>
                  <atom elementType="H"
                        id="a29"
                        x3="5.58649"
                        y3="0.50622"
                        z3="0.19889"/>
                  <atom elementType="H"
                        id="a30"
                        x3="3.75462"
                        y3="-2.86971"
                        z3="2.13769"/>
                  <atom elementType="H"
                        id="a31"
                        x3="5.78545"
                        y3="-1.5682"
                        z3="1.53099"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-1.60075"
                        y3="0.64661"
                        z3="1.06338"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-3.77199"
                        y3="-0.1044"
                        z3="-2.61448"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-3.47269"
                        y3="-0.31661"
                        z3="2.34714"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-5.62716"
                        y3="-1.07193"
                        z3="-1.31091"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-6.34187"
                        y3="-2.12636"
                        z3="0.84261"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-5.48135"
                        y3="-1.7793"
                        z3="2.34195"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-6.55213"
                        y3="-0.55934"
                        z3="1.63794"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a25" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a26" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a27" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a6 a24" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a33" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a17 a34" order="S"/>
                  <bond atomRefs2="a18 a35" order="S"/>
                  <bond atomRefs2="a19 a38" order="S"/>
                  <bond atomRefs2="a19 a37" order="S"/>
                  <bond atomRefs2="a19 a36" order="S"/>
               </bondArray>
               <formula concise="C16H19N3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">234.1912999999999</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/C16H19N3/c1-12-6-8-13(9-7-12)17-10-14-11-18-15-4-2-3-5-16(15)19-14/h2-9,14,17-19H,10-11H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,13,12,10,9,17,18,14,15,6,5,16,11,4,8,7,3,2,1/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,15.3,16.3/rA:38NNNCCCC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2s4;s3s4;s1;s2s7;s7;s8;s3;s9;s10s12;s11;s11;;s14s16;s15s16;s16;s4;s5;s5;s6;s6;s1;s2;s3;s9;s10;s12;s13;s14;s15;s17;s18;s19;s19;s19;/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-11851.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=000276102.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000276102</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="38">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="38">14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="38">14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="38">2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="38">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="40">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="40">1 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 7 7 8 9 9 10 10 11 11 12 12 13 14 14 15 15 16 16 16 17 18 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="40">4 7 25 5 8 26 6 11 27 5 6 20 21 22 23 24 8 9 10 12 28 13 29 14 15 13 30 31 17 32 18 33 17 18 19 34 35 36 37 38</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="40">1.4956 1.4293 1.0276 1.4918 1.4344 1.0236 1.4849 1.4231 1.02 1.5486 1.5509 1.123 1.1109 1.1123 1.1109 1.1153 1.4282 1.4022 1.4009 1.3992 1.0878 1.3997 1.0875 1.409 1.4132 1.3945 1.088 1.0876 1.3938 1.0898 1.3927 1.0864 1.4032 1.4043 1.4946 1.0896 1.0893 1.0978 1.0979 1.0997</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="40">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="69">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="69">4 4 7 5 5 8 6 6 11 1 1 1 5 5 6 2 2 2 4 4 21 3 3 3 4 4 23 1 1 8 2 2 7 7 7 12 8 8 13 3 3 14 9 9 13 10 10 12 11 11 17 11 11 18 17 17 18 14 14 16 15 15 16 16 16 16 36 36 37</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="69">1 1 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="69">7 25 25 8 26 26 11 27 27 5 6 20 6 20 20 4 21 22 21 22 22 4 23 24 23 24 24 8 9 9 7 10 10 12 28 28 13 29 29 14 15 15 13 30 30 12 31 31 17 32 32 18 33 33 18 19 19 16 34 34 16 35 35 36 37 38 37 38 38</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="69">114.8334 111.5638 113.7757 114.4519 111.3563 112.8525 119.6247 112.6867 114.6065 107.9565 108.5393 111.3264 110.4016 109.0004 109.604 108.3089 107.6522 112.6997 110.3478 110.0525 107.7534 108.6406 110.5826 111.9753 109.6611 109.6954 106.2573 120.3944 119.9267 119.4541 120.3398 119.8609 119.5648 120.1264 120.1268 119.7445 120.136 120.2214 119.638 121.9017 118.3728 119.5397 120.3963 119.4703 120.1334 120.3163 119.5139 120.1698 119.8329 120.4941 119.6709 119.8492 120.4692 119.6778 119.0355 120.5394 120.421 120.916 119.2513 119.8326 120.8245 119.3872 119.7881 112.1828 112.2315 110.7542 106.8415 107.2953 107.2495</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="69">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="102">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="102">7 7 7 25 25 25 4 4 25 25 8 8 8 26 26 26 5 5 26 26 11 11 11 27 27 27 6 6 27 27 1 1 1 6 6 6 20 20 20 1 1 1 5 5 5 20 20 20 1 1 9 9 1 1 8 8 2 2 7 7 7 7 28 28 8 8 29 29 3 3 15 15 3 3 14 14 9 9 30 30 11 11 32 32 11 11 33 33 18 18 19 19 17 17 19 19 17 17 17 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="102">1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="102">4 4 4 4 4 4 7 7 7 7 5 5 5 5 5 5 8 8 8 8 6 6 6 6 6 6 11 11 11 11 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 13 13 13 13 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 18 19 19 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="102">5 6 20 5 6 20 8 9 8 9 4 21 22 4 21 22 7 10 7 10 4 23 24 4 23 24 14 15 14 15 2 21 22 2 21 22 2 21 22 3 23 24 3 23 24 3 23 24 2 10 2 10 12 28 12 28 13 29 13 29 13 30 13 30 12 31 12 31 17 32 17 32 18 33 18 33 10 31 10 31 16 34 16 34 16 35 16 35 14 34 14 34 15 35 15 35 36 37 38 36 37 38</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="102">-50.4951 -170.1772 69.104 178.1629 58.4808 -62.238 25.5057 -159.9698 155.7775 -29.698 -51.0925 -170.4103 70.9064 179.4224 60.1045 -58.5788 25.9042 -159.6828 154.6419 -30.945 118.6632 -120.9411 -2.6466 -102.1466 18.2491 136.5436 -29.1968 155.7819 -167.6517 17.3271 62.9184 -179.4762 -60.6882 -178.5829 -60.9774 57.8105 -58.1409 59.4646 178.2525 -76.819 162.2161 45.8791 165.0389 44.074 -72.263 44.9592 -76.0057 167.6573 -11.964 173.6065 173.4858 -0.9438 -173.8045 5.6329 0.7716 -179.791 -173.7769 5.4327 0.6797 179.8892 -0.3347 179.7398 -179.7743 0.3003 -0.241 179.7104 -179.4551 0.4962 -174.6387 4.835 0.326 179.7998 174.5761 -4.7174 -0.5659 -179.8595 0.0621 -179.8889 179.987 0.036 0.0225 179.9228 -179.4556 0.4447 0.4612 -179.7001 179.7604 -0.4009 -0.1322 179.968 -179.4019 0.6983 -0.1121 -179.9501 179.1585 -0.6795 -149.1244 -28.815 91.0175 31.6161 151.9255 -88.242</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="102">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-06</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">221</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">228</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">38</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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= 11628 NPrTT= 59109 LenC2= 10076 LenP2D= 32318.</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= 228 RedAO= T EigKep= 6.47D-04 NBF= 228</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228</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 11 out of a maximum of 221</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="108">0.00171 0.00345 0.00390 0.00670 0.00690 0.00866 0.00943 0.01182 0.01468 0.01547 0.01584 0.01657 0.01761 0.01941 0.01993 0.02047 0.02055 0.02076 0.02083 0.02090 0.02094 0.02114 0.02122 0.02128 0.02130 0.02146 0.02241 0.03958 0.04347 0.04601 0.04745 0.05449 0.05709 0.06401 0.07159 0.07198 0.08743 0.09315 0.09738 0.12776 0.13631 0.14708 0.15279 0.15812 0.15883 0.15980 0.15995 0.16000 0.16000 0.16000 0.16001 0.16004 0.16019 0.16052 0.16093 0.18477 0.19836 0.21990 0.22078 0.22669 0.22830 0.22948 0.23319 0.24107 0.24409 0.24721 0.24983 0.26819 0.27924 0.29119 0.30627 0.31383 0.31959 0.32360 0.32379 0.32503 0.32789 0.33195 0.33753 0.33920 0.34021 0.34740 0.34861 0.34902 0.35049 0.35071 0.35092 0.35149 0.35240 0.35443 0.37705 0.39309 0.39591 0.40924 0.41396 0.41507 0.43096 0.43502 0.43670 0.44061 0.44477 0.44757 0.45526 0.45568 0.46001 0.46050 0.46838 0.51805</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-3.79476861D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00091566 0.00000094</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000079 0.00000021</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="211">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="211">2.77163 2.66650 1.93187 2.76832 2.66604 1.92603 2.76969 2.66190 1.92707 2.92821 2.92766 2.10835 2.09093 2.10554 2.09607 2.08868 2.71214 2.67445 2.67356 2.67258 2.07433 2.67292 2.07506 2.69283 2.69495 2.67068 2.06981 2.06983 2.66784 2.06841 2.66013 2.07516 2.67746 2.68315 2.87147 2.07389 2.07383 2.08820 2.08758 2.09406 2.10573 2.02786 2.05151 2.09746 2.06346 2.05301 2.19726 2.03811 2.02810 1.88951 1.91851 1.94611 1.93714 1.87656 1.89598 1.90692 1.90346 1.96380 1.91197 1.89052 1.88666 1.98627 1.90752 1.90544 1.88554 1.90496 1.87061 2.07578 2.12747 2.07981 2.06987 2.13015 2.08301 2.11149 2.07661 2.09508 2.11085 2.07829 2.09405 2.14517 2.07933 2.05856 2.09138 2.08931 2.10249 2.08978 2.09025 2.10315 2.09874 2.10392 2.08020 2.10926 2.08432 2.08961 2.04357 2.12095 2.11855 2.13256 2.06958 2.08097 2.12353 2.07609 2.08355 1.94713 1.94527 1.94598 1.88109 1.87003 1.87038 -0.75694 -2.87554 1.30394 2.85722 0.73863 -1.36508 0.29846 -2.86053 2.96131 -0.19768 -0.77177 -2.86121 1.32871 2.77007 0.68063 -1.41264 0.30484 -2.85606 3.04852 -0.11238 1.83629 -2.33751 -0.29657 -1.52641 0.58297 2.62391 -0.25005 2.90821 3.11153 -0.01339 0.94338 3.02756 -1.20142 3.05043 -1.14857 0.90563 -1.16137 0.92282 2.97701 -1.01664 -3.13827 1.11649 -3.10647 1.05508 -0.97334 1.11709 -1.00455 -3.03297 -0.02775 3.13262 3.13076 0.00794 -3.12851 0.01372 -0.00436 3.13787 -3.12411 0.01782 -0.00197 3.13996 -0.00531 3.14007 3.13564 -0.00217 -0.00772 3.13903 3.13354 -0.00290 -3.13929 -0.02555 -0.01418 3.09956 3.12954 -0.01165 0.00379 -3.13740 0.01132 -3.13546 -3.13408 0.00232 0.01031 3.13858 -3.10381 0.02446 0.01109 -3.13740 -3.13091 0.00378 0.00429 -3.12390 -3.12109 0.03390 -0.01494 3.13358 3.11046 -0.02420 -2.59230 -0.48856 1.60075 0.56620 2.66993 -1.52394</array>
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                        <array dataType="xsd:double" dictRef="cc:newval" size="211">2.77150 2.66648 1.93186 2.76830 2.66608 1.92607 2.76951 2.66186 1.92704 2.92832 2.92779 2.10841 2.09098 2.10556 2.09608 2.08868 2.71214 2.67447 2.67361 2.67256 2.07432 2.67289 2.07505 2.69287 2.69496 2.67070 2.06981 2.06984 2.66784 2.06841 2.66015 2.07515 2.67745 2.68316 2.87148 2.07388 2.07382 2.08821 2.08757 2.09405 2.10565 2.02803 2.05170 2.09754 2.06324 2.05286 2.19745 2.03832 2.02830 1.88963 1.91876 1.94622 1.93688 1.87644 1.89588 1.90686 1.90350 1.96385 1.91193 1.89059 1.88662 1.98667 1.90746 1.90541 1.88526 1.90495 1.87058 2.07566 2.12754 2.07986 2.07003 2.13006 2.08294 2.11148 2.07655 2.09515 2.11086 2.07826 2.09407 2.14518 2.07932 2.05857 2.09135 2.08937 2.10246 2.08981 2.09027 2.10309 2.09875 2.10380 2.08031 2.10924 2.08433 2.08962 2.04359 2.12097 2.11851 2.13255 2.06959 2.08098 2.12354 2.07608 2.08354 1.94717 1.94530 1.94595 1.88106 1.87001 1.87039 -0.75735 -2.87584 1.30353 2.85613 0.73764 -1.36618 0.29874 -2.86017 2.96227 -0.19664 -0.77113 -2.86050 1.32942 2.77154 0.68217 -1.41110 0.30418 -2.85671 3.04703 -0.11387 1.83470 -2.33925 -0.29840 -1.52459 0.58465 2.62550 -0.24803 2.90994 3.11016 -0.01506 0.94333 3.02750 -1.20153 3.05060 -1.14842 0.90574 -1.16154 0.92262 2.97678 -1.01683 -3.13844 1.11652 -3.10679 1.05478 -0.97344 1.11712 -1.00449 -3.03272 -0.02751 3.13285 3.13092 0.00810 -3.12859 0.01357 -0.00435 3.13781 -3.12440 0.01761 -0.00225 3.13976 -0.00534 3.13994 3.13567 -0.00223 -0.00746 3.13906 3.13371 -0.00296 -3.13970 -0.02608 -0.01430 3.09932 3.12993 -0.01132 0.00390 -3.13735 0.01123 -3.13533 -3.13409 0.00255 0.01033 3.13867 -3.10367 0.02467 0.01109 -3.13734 -3.13085 0.00391 0.00438 -3.12388 -3.12098 0.03395 -0.01504 3.13342 3.11034 -0.02439 -2.59036 -0.48661 1.60272 0.56817 2.67192 -1.52194</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">0.000036 0.000007 0.004658 0.000916</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.564649e-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="40">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="40">1 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 7 7 8 9 9 10 10 11 11 12 12 13 14 14 15 15 16 16 16 17 18 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="40">4 7 25 5 8 26 6 11 27 5 6 20 21 22 23 24 8 9 10 12 28 13 29 14 15 13 30 31 17 32 18 33 17 18 19 34 35 36 37 38</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="40">1.4667 1.411 1.0223 1.4649 1.4108 1.0192 1.4657 1.4086 1.0198 1.5495 1.5493 1.1157 1.1065 1.1142 1.1092 1.1053 1.4352 1.4153 1.4148 1.4143 1.0977 1.4144 1.0981 1.425 1.4261 1.4133 1.0953 1.0953 1.4118 1.0946 1.4077 1.0981 1.4169 1.4199 1.5195 1.0975 1.0974 1.105 1.1047 1.1081</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="40">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="69">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="69">4 4 7 5 5 8 6 6 11 1 1 1 5 5 6 2 2 2 4 4 21 3 3 3 4 4 23 1 1 8 2 2 7 7 7 12 8 8 13 3 3 14 9 9 13 10 10 12 11 11 17 11 11 18 17 17 18 14 14 16 15 15 16 16 16 16 36 36 37</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="69">1 1 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="69">7 25 25 8 26 26 11 27 27 5 6 20 6 20 20 4 21 22 21 22 22 4 23 24 23 24 24 8 9 9 7 10 10 12 28 28 13 29 29 14 15 15 13 30 30 12 31 31 17 32 32 18 33 33 18 19 19 16 34 34 16 35 35 36 37 38 37 38 38</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="69">120.6494 116.1877 117.5428 120.1756 118.2273 117.6289 125.8935 116.7752 116.2015 108.2611 109.9228 111.504 110.9901 107.5187 108.6317 109.2586 109.0603 112.5176 109.5479 108.319 108.0978 113.8051 109.2928 109.1739 108.0335 109.1463 107.178 118.9332 121.8953 119.1641 118.5949 122.0486 119.3474 120.9797 118.9808 120.0395 120.9426 119.0772 119.9802 122.9094 119.1369 117.9471 119.8271 119.7086 120.464 119.7354 119.7626 120.5013 120.2491 120.5455 119.1865 120.8515 119.4229 119.7256 117.0879 121.5212 121.3842 122.1866 118.5782 119.2309 121.6694 118.951 119.3785 111.5626 111.4555 111.4966 107.7785 107.145 107.1651</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>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="101">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="101">7 7 7 25 25 25 4 4 25 25 8 8 8 26 26 26 5 5 26 26 11 11 11 27 27 27 6 6 27 27 1 1 1 6 6 6 20 20 20 1 1 1 5 5 5 20 20 20 1 1 9 9 1 1 8 8 2 2 7 7 7 7 28 28 8 8 29 29 3 3 15 15 3 3 14 14 9 9 30 30 11 11 32 32 11 11 33 33 18 18 19 19 17 17 19 19 17 17 17 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="101">1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="101">4 4 4 4 4 4 7 7 7 7 5 5 5 5 5 5 8 8 8 8 6 6 6 6 6 6 11 11 11 11 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 13 13 13 13 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 18 19 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="101">5 6 20 5 6 20 8 9 8 9 4 21 22 4 21 22 7 10 7 10 4 23 24 4 23 24 14 15 14 15 2 21 22 2 21 22 2 21 22 3 23 24 3 23 24 3 23 24 2 10 2 10 12 28 12 28 13 29 13 29 13 30 13 30 12 31 12 31 17 32 17 32 18 33 18 33 10 31 10 31 16 34 16 34 16 35 16 35 14 34 14 34 15 35 15 35 36 37 38 36 37</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="101">-43.3696 -164.7562 74.7102 163.7069 42.3203 -78.2134 17.1007 -163.8963 169.6707 -11.3264 -44.2193 -163.9354 76.1294 158.7132 38.9972 -80.9381 17.4661 -163.6404 174.6673 -6.4391 105.2116 -133.9297 -16.9925 -87.4568 33.4019 150.3391 -14.327 166.6284 178.2773 -0.7673 54.0516 173.4666 -68.8366 174.777 -65.8079 51.8888 -66.5414 52.8736 170.5704 -58.2489 -179.8097 63.9704 -177.9874 60.4519 -55.7681 64.0044 -57.5563 -173.7763 -1.5901 179.4858 179.3792 0.4551 -179.2506 0.7859 -0.2498 179.7867 -178.9981 1.021 -0.1126 179.9064 -0.304 179.9126 179.6591 -0.1243 -0.4421 179.8529 179.5387 -0.1663 -179.868 -1.4636 -0.8126 177.5918 179.3092 -0.6677 0.2171 -179.7598 0.6486 -179.6486 -179.5696 0.1332 0.5905 179.8276 -177.8354 1.4017 0.6353 -179.7601 -179.3879 0.2167 0.2459 -178.9863 -178.8254 1.9423 -0.8563 179.5407 178.2164 -1.3866 -148.5279 -27.9926 91.7161 32.4406 152.9759</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="101">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="N"
                                 id="a1"
                                 x3="0.963205"
                                 y3="0.169744"
                                 z3="0.103074">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="3.332355"
                                 y3="1.529633"
                                 z3="-0.832421">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-1.455708"
                                 y3="0.789468"
                                 z3="-1.657859">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.911783"
                                 y3="1.119828"
                                 z3="-1.050888">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.999495"
                                 y3="2.199564"
                                 z3="-0.829164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.495494"
                                 y3="1.770453"
                                 z3="-1.091642">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.263953"
                                 y3="-0.341621"
                                 z3="0.402098">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="3.431381"
                                 y3="0.400236"
                                 z3="0.046383">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.397343"
                                 y3="-1.520752"
                                 z3="1.149047">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="4.690342"
                                 y3="-0.049387"
                                 z3="0.46521">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.552533"
                                 y3="0.342773"
                                 z3="-0.868754">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.663858"
                                 y3="-1.95552"
                                 z3="1.554847">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="4.802646"
                                 y3="-1.225908"
                                 z3="1.215163">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.481055"
                                 y3="0.278287"
                                 z3="0.536911">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.701878"
                                 y3="-0.144594"
                                 z3="-1.531049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.679388"
                                 y3="-0.762702"
                                 z3="0.608699">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.538499"
                                 y3="-0.270316"
                                 z3="1.260535">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.746861"
                                 y3="-0.694042"
                                 z3="-0.792342">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-5.814092"
                                 y3="-1.337099"
                                 z3="1.393771">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.111823"
                                 y3="0.59344"
                                 z3="-2.022551">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.989791"
                                 y3="2.934426"
                                 z3="-1.662229">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.799973"
                                 y3="2.753799"
                                 z3="0.114334">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.464188"
                                 y3="2.69018"
                                 z3="-1.713955">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.788416"
                                 y3="2.097074"
                                 z3="-0.066301">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.24002"
                                 y3="-0.556337"
                                 z3="0.027012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.089514"
                                 y3="2.205316"
                                 z3="-0.698276">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.684362"
                                 y3="0.98081"
                                 z3="-2.633314">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.515778"
                                 y3="-2.096155"
                                 z3="1.423077">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="5.58649"
                                 y3="0.506223"
                                 z3="0.198886">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.754615"
                                 y3="-2.869705"
                                 z3="2.137688">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="5.785445"
                                 y3="-1.568198"
                                 z3="1.530988">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-1.600752"
                                 y3="0.64661"
                                 z3="1.063382">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-3.771993"
                                 y3="-0.104398"
                                 z3="-2.614484">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.472688"
                                 y3="-0.31661"
                                 z3="2.347136">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-5.627155"
                                 y3="-1.071926"
                                 z3="-1.310912">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-6.341868"
                                 y3="-2.126355"
                                 z3="0.842612">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-5.481347"
                                 y3="-1.779303"
                                 z3="2.34195">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-6.552134"
                                 y3="-0.559336"
                                 z3="1.637938">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a25" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a26" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a27" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a17 a34" order="S"/>
                           <bond atomRefs2="a18 a35" order="S"/>
                           <bond atomRefs2="a19 a38" order="S"/>
                           <bond atomRefs2="a19 a37" order="S"/>
                           <bond atomRefs2="a19 a36" order="S"/>
                        </bondArray>
                        <formula concise="C16H19N3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">234.1912999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H19N3/c1-12-6-8-13(9-7-12)17-10-14-11-18-15-4-2-3-5-16(15)19-14/h2-9,14,17-19H,10-11H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,13,12,10,9,17,18,14,15,6,5,16,11,4,8,7,3,2,1/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,15.3,16.3/rA:38NNNCCCC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2s4;s3s4;s1;s2s7;s7;s8;s3;s9;s10s12;s11;s11;;s14s16;s15s16;s16;s4;s5;s5;s6;s6;s1;s2;s3;s9;s10;s12;s13;s14;s15;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="741">0.000000 2.887442 0.000000 3.055500 4.914747 0.000000 1.495638 2.464718 2.466286 0.000000 2.462343 1.491755 3.822765 1.548583 0.000000 2.473342 3.844167 1.484905 1.550936 2.545192 0.000000 1.429285 2.483367 4.399848 2.464826 2.836118 3.782415 0.000000 2.479563 1.434448 5.190335 2.840808 2.460581 4.311953 1.428206 0.000000 2.451242 3.755704 5.297343 3.744231 4.232299 4.921506 1.402168 2.444442 0.000000 3.751095 2.453829 6.556297 4.235933 3.738160 5.712136 2.444739 1.400914 2.808984 0.000000 3.651685 6.003488 1.423112 3.555063 4.916320 2.513833 5.028121 6.053760 5.660876 7.375126 0.000000 3.730673 4.237362 6.638252 4.880731 5.071325 6.179562 2.427598 2.806973 1.399199 2.423700 7.056877 0.000000 4.233898 3.734617 7.175165 5.077035 4.875529 6.509210 2.808558 2.427089 2.424208 1.399730 7.803982 1.394474 0.000000 3.473172 6.102186 2.475815 3.839355 5.062884 2.970050 4.787229 5.934003 5.235458 7.179237 1.408958 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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8000550 0.1676473 0.1450954</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="|"
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                  </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>
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                           </atom>
                           <atom elementType="N"
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                                 x3="3.281156"
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-1.494326"
                                 y3="0.940897"
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
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                                 y3="1.262419"
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                           </atom>
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                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="C"
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                           </atom>
                           <atom elementType="C"
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                                 z3="0.681492">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.478604"
                                 y3="0.382765"
                                 z3="-0.901407">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.3951"
                                 y3="-2.115691"
                                 z3="1.459169">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="4.582472"
                                 y3="-1.360316"
                                 z3="1.329297">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.410214"
                                 y3="0.445662"
                                 z3="0.520545">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.587779"
                                 y3="-0.295169"
                                 z3="-1.487852">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.53576"
                                 y3="-0.806556"
                                 z3="0.733884">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.427587"
                                 y3="-0.135788"
                                 z3="1.307899">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.584589"
                                 y3="-0.878806"
                                 z3="-0.683298">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-5.635832"
                                 y3="-1.404152"
                                 z3="1.595075">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.275534"
                                 y3="0.914794"
                                 z3="-2.226933">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.111926"
                                 y3="3.093485"
                                 z3="-1.504756">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.598279"
                                 y3="2.790391"
                                 z3="0.191112">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.40377"
                                 y3="2.716911"
                                 z3="-2.07081">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.734129"
                                 y3="2.338425"
                                 z3="-0.360919">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.127252"
                                 y3="-0.467688"
                                 z3="-0.299684">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.123478"
                                 y3="2.222542"
                                 z3="-0.523001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.63175"
                                 y3="0.812919"
                                 z3="-2.742709">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.25936"
                                 y3="-2.20328"
                                 z3="1.022941">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="5.465745"
                                 y3="0.490251"
                                 z3="0.585055">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.407508"
                                 y3="-3.087218"
                                 z3="1.964788">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="5.528749"
                                 y3="-1.738632"
                                 z3="1.730717">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-1.557817"
                                 y3="0.921072"
                                 z3="1.015983">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-3.662577"
                                 y3="-0.361616"
                                 z3="-2.581413">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.345889"
                                 y3="-0.073793"
                                 z3="2.400551">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-5.422469"
                                 y3="-1.396406"
                                 z3="-1.167428">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-6.075715"
                                 y3="-2.302855"
                                 z3="1.126115">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-5.2564"
                                 y3="-1.694825"
                                 z3="2.591018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-6.461441"
                                 y3="-0.683047"
                                 z3="1.757323">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a25" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a26" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a27" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a17 a34" order="S"/>
                           <bond atomRefs2="a18 a35" order="S"/>
                           <bond atomRefs2="a19 a38" order="S"/>
                           <bond atomRefs2="a19 a36" order="S"/>
                           <bond atomRefs2="a19 a37" order="S"/>
                        </bondArray>
                        <formula concise="C16H19N3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">234.1912999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H19N3/c1-12-6-8-13(9-7-12)17-10-14-11-18-15-4-2-3-5-16(15)19-14/h2-9,14,17-19H,10-11H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,13,12,10,9,17,18,14,15,6,5,16,11,4,8,7,3,2,1/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,15.3,16.3/rA:38NNNCCCC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2s4;s3s4;s1;s2s7;s7;s8;s3;s9;s10s12;s11;s11;;s14s16;s15s16;s16;s4;s5;s5;s6;s6;s1;s2;s3;s9;s10;s12;s13;s14;s15;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="741">0.000000 2.793299 0.000000 2.954033 4.980119 0.000000 1.466682 2.458563 2.526132 0.000000 2.444694 1.464931 3.877707 1.549544 0.000000 2.469796 3.832097 1.465658 1.549251 2.553647 0.000000 1.411049 2.447115 4.350663 2.500454 2.859913 3.791085 0.000000 2.451604 1.410805 5.217732 2.877536 2.492806 4.335850 1.435205 0.000000 2.470694 3.736833 5.214150 3.794344 4.267884 4.937359 1.415261 2.458135 0.000000 3.740953 2.471899 6.591989 4.285276 3.788658 5.749619 2.460030 1.414785 2.818290 0.000000 3.480882 5.909727 1.408618 3.559215 4.870416 2.559917 4.819125 5.912279 5.392163 7.218154 0.000000 3.762373 4.253390 6.594420 4.951674 5.133973 6.218695 2.462448 2.842922 1.414266 2.445598 6.805513 0.000000 4.256532 3.762801 7.186516 5.148856 4.943054 6.560153 2.845718 2.461742 2.446575 1.414449 7.607442 1.413262 0.000000 3.443365 5.909037 2.489161 3.874694 4.941734 3.056617 4.623848 5.761377 5.051198 6.980752 1.424984 6.414298 7.267276 0.000000 4.709540 7.204340 2.444214 4.810827 6.203197 3.822865 5.988054 7.152842 6.394121 8.421295 1.426107 7.794859 8.707690 2.443183 0.000000 5.640340 8.288469 4.292544 6.183893 7.380140 5.309824 6.701710 7.989306 6.769821 9.110133 2.884536 8.070837 9.154415 2.476188 2.469067 0.000000 4.640447 7.178024 3.766803 5.247846 6.285876 4.462263 5.663173 6.886423 5.814727 7.999265 2.459776 7.105770 8.103146 1.411758 2.804868 1.416852 0.000000 5.631488 8.263528 3.738781 5.963617 7.308254 5.014180 6.807023 8.070796 6.995601 9.265562 2.464610 8.354370 9.397734 2.816267 1.407682 1.419862 2.419834 0.000000 7.000322 9.658985 5.811767 7.646124 8.797037 6.801705 7.951308 9.269256 7.849593 10.306190 4.403814 9.059939 10.221854 3.870535 3.863780 1.519516 2.562725 2.563607 0.000000 2.143734 2.735540 2.812389 1.115692 2.164870 2.179310 2.936070 3.189162 4.146324 4.494276 4.016669 5.221469 5.362717 4.620980 5.065774 6.745415 5.976463 6.319878 8.231175 0.000000 3.402083 2.104511 4.206448 2.184655 1.106474 2.840341 3.887613 3.385393 5.302451 4.574906 5.365166 6.129184 5.828533 5.618056 6.630980 8.025806 7.001817 7.829253 9.479738 2.442905 0.000000 2.749802 2.153521 4.088462 2.174359 1.114203 2.710721 3.201022 2.951107 4.506693 4.160519 4.859140 5.376446 5.237294 4.655566 6.263769 7.131554 5.921914 7.242614 8.479249 3.077169 1.797684 0.000000 3.412630 4.139116 2.110146 2.166667 2.773373 1.109194 4.629248 4.927326 5.871106 6.327724 3.334769 7.088455 7.283345 3.987419 4.421582 6.111831 5.356962 5.686266 7.602391 2.468210 2.605945 3.021571 0.000000 2.746541 4.077097 2.105686 2.178319 2.751163 1.105282 3.992373 4.536662 5.080912 5.911016 2.675804 6.340537 6.693562 2.677460 4.043403 5.053899 4.020124 5.027976 6.469890 3.089900 3.158878 2.439086 1.782166 0.000000 1.022303 3.804449 2.586359 2.125950 3.372617 2.639853 2.090511 3.359494 2.656049 4.542024 2.806391 4.060579 4.826940 2.818815 3.904224 4.788191 3.915529 4.745274 6.138421 2.635165 4.251244 3.608307 3.682464 2.935983 0.000000 3.809059 1.019210 5.889343 3.381780 2.144101 4.661747 3.357988 2.088731 4.540589 2.653370 6.864070 4.824914 4.059379 6.850943 8.169044 9.259460 8.119883 9.245241 10.624655 3.567124 2.401816 2.684966 4.809998 4.861692 4.822554 0.000000 3.636006 5.457707 1.019761 3.037745 4.404876 2.129482 4.966501 5.766147 5.825313 7.123369 2.071856 7.176472 7.740849 3.374864 2.574602 4.810684 4.531281 3.977734 6.305906 2.954438 4.555065 4.790698 2.363169 2.967459 3.271455 6.327463 0.000000 2.703180 4.615064 5.010452 4.137235 4.897306 5.024962 2.171012 3.450151 1.097690 3.915972 4.935902 2.181594 3.442022 4.553578 5.782709 5.968066 5.130615 6.230347 6.964885 4.503813 5.930585 5.073811 6.045294 5.149384 2.458310 5.493725 5.624598 0.000000 4.620477 2.707446 7.352099 4.917329 4.137353 6.379585 3.452448 2.171953 3.916355 1.098073 8.082934 3.441305 2.181437 7.876350 9.320951 10.086326 8.944596 10.222146 11.307251 5.064127 4.732044 4.516983 6.816366 6.538277 5.495445 2.455668 7.845545 5.014033 0.000000 4.643762 5.348574 7.347245 5.920178 6.197366 7.111630 3.449374 3.938189 2.176049 3.442148 7.409600 1.095295 2.183250 6.957943 8.285547 8.355360 7.474020 8.704198 9.206052 6.175106 7.205370 6.400432 8.031177 7.211080 4.769680 5.907222 7.922482 2.506583 4.351815 0.000000 5.351755 4.645499 8.279615 6.213060 5.913517 7.639813 3.941002 3.449143 3.443058 2.176808 8.691727 2.183660 1.095309 8.322427 9.775165 10.156613 9.108450 10.432947 11.170414 6.386979 6.744799 6.191207 8.336561 7.760218 5.908807 4.769166 8.820131 4.352531 2.506877 2.524508 0.000000 2.896703 5.128049 2.757172 3.378933 4.193531 2.769549 3.980569 4.999204 4.520995 6.199263 2.194084 5.826640 6.557900 1.094556 3.445167 3.454334 2.167535 3.910046 4.729928 4.306323 4.953838 3.759748 3.753019 2.140843 2.549332 6.028218 3.760974 4.206913 7.049946 6.451440 7.602914 0.000000 5.179685 7.517744 2.665554 5.082411 6.520412 4.113314 6.462118 7.555350 6.932828 8.838051 2.185935 8.319488 9.179972 3.441257 1.098128 3.457111 3.902943 2.172655 4.735363 5.112712 6.814822 6.730427 4.511970 4.560331 4.424968 8.457989 2.351555 6.372485 9.699405 8.836455 10.245541 4.360798 0.000000 5.039253 7.443128 4.648145 5.776720 6.632456 5.113614 5.887168 7.069801 5.925411 8.078025 3.444351 7.106088 8.103186 2.163272 3.902204 2.174975 1.097455 3.419437 2.768120 6.614262 7.420971 6.126170 6.036321 4.501755 4.416914 8.343366 5.493420 5.257456 9.014381 7.408035 9.054257 2.470625 5.000310 0.000000 6.607460 9.243826 4.606689 6.910434 8.299775 5.958561 7.762652 9.042138 7.891758 10.221622 3.450008 9.228538 10.311827 3.913585 2.163673 2.179258 3.419935 1.097422 2.770741 7.164317 8.777245 8.286483 6.551551 6.048136 5.693409 10.229231 4.661779 7.077825 11.188560 9.520405 11.333382 5.007347 2.483418 4.334971 0.000000 7.555380 10.289206 6.303007 8.224331 9.476779 7.430921 8.479954 9.845742 8.289050 10.857175 4.925709 9.478518 10.701711 4.621359 4.129583 2.182709 3.426632 2.743237 1.105028 8.696957 10.152805 9.257731 8.221274 7.230857 6.624013 11.279289 6.665184 7.336477 11.886947 9.552493 11.633894 5.551328 4.830881 3.747647 2.551220 0.000000 7.058612 9.681553 6.313581 7.863284 8.922858 7.162335 7.860413 9.179229 7.622762 10.113674 4.922353 8.735369 9.925081 4.119383 4.623906 2.181121 2.724251 3.440692 1.104700 8.525780 9.695128 8.536002 8.046370 6.740324 6.232635 10.631321 6.919213 6.721051 11.124875 8.797399 10.819496 4.796162 5.574204 2.512783 3.773930 1.785194 0.000000 7.708721 10.272802 6.288355 8.224467 9.306478 7.227921 8.729987 9.991100 8.733667 11.076109 4.905893 9.964575 11.072936 4.383611 4.351958 2.184246 3.115404 3.085048 1.108127 8.848060 9.919978 8.914980 7.931563 6.813100 6.905688 11.210835 6.768613 7.903239 12.041952 10.159686 12.036595 5.212323 5.173160 3.239074 3.184731 1.780726 1.780692 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.7188222 0.1780485 0.1515923</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= 222 222 222 222 222 MxSgAt= 38 MxSgA2= 38.</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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= 11628 NPrTT= 59109 LenC2= 10136 LenP2D= 32510.</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= 228 RedAO= T EigKep= 6.52D-04 NBF= 228</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228</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= 223 223 223 223 223 MxSgAt= 38 MxSgA2= 38.</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">-783.966111601683</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-784.071355882146</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.105244280463</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-784.245460745866</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.174104863720</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-783.968996790466</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.276463955400</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-784.255396150350</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.286399359884</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-784.287346023956</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.031949873606</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-784.287414979392</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000068955437</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-784.287419074111</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004094719</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-784.287393850390</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000025223721</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-784.287393747146</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000103244</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-784.287394324706</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000577561</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-784.287394492988</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000168282</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-784.287394517886</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000024898</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-784.287394518329</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000443</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-784.287394518485</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000156</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-784.287394518523</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000038</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">-784.287394519</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">7.806886934183e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.478609642834e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.585805203074e+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=346956365.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      177314 IEndB=      177314 NGot=   939524096 MDV=   598572112</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   598572112 LenY=   598519687</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=  26106 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-4.64142310e-01 1.00227781e+00 -6.03285901e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="38">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="38">7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007462803 0.001457554 -0.017656714</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012384177 0.004402252 0.014327585</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006397206 0.015124512 0.013717961</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001684024 0.011416757 0.008047165</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005188571 -0.003970834 -0.008675918</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007702620 -0.006049298 -0.004666418</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009918017 0.007414123 0.002935080</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001689931 0.006173664 -0.013034535</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000410157 -0.001158899 0.000943786</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001604596 -0.001316394 0.000605001</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010574926 -0.000244917 -0.016327544</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002293063 -0.011695229 0.005460279</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012296142 -0.000164436 0.003055429</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007920130 0.004390190 0.002460618</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001292924 0.000947301 -0.000784343</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004567183 -0.004986719 0.004978282</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001378221 0.000239267 0.003113785</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003369394 -0.001003362 -0.002452538</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008156758 -0.004249981 0.005718906</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001531087 0.005167616 0.005440360</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002001720 -0.003108467 0.001000850</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001432482 -0.001515619 0.001022170</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000328482 -0.002194317 -0.001657838</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001519595 -0.004072178 -0.007114705</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001004827 0.000096630 0.002155757</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005376492 -0.000575562 -0.002953833</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001428781 -0.003408861 -0.003242861</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005882050 -0.001780926 0.001307523</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004398314 0.004027838 -0.002859651</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000654861 -0.004500911 0.002614881</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004877415 -0.001711370 0.001888452</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002688485 -0.000490639 0.001813996</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001117202 0.000799261 -0.007411249</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000141687 -0.000695496 0.004718684</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004319026 -0.002007398 -0.001781252</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002682716 -0.002647026 -0.003077044</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001775018 -0.000801682 0.004231250</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004926381 0.002693554 0.002138643</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.017656714</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.005620545</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-784.300742042697</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-784.300758572716</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000016530019</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-784.300758437144</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000135572</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-784.300758669907</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000232763</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-784.300758690216</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000020309</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-784.300758693182</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002966</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-784.300758693255</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000072</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-784.300758693277</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000022</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-784.300758693276</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000001</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">-784.300758693</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.801951266885e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.480650969200e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.587096862380e+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=346956365.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      177314 IEndB=      177314 NGot=   939524096 MDV=   598572112</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   598572112 LenY=   598519687</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=  26106 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="228">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228</array>
                     <array dataType="xsd:string" dictRef="x:label" size="228">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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="228">-14.014384 -14.002078 -13.996423 -9.944616 -9.942577 -9.941937 -9.937712 -9.926704 -9.925571 -9.899008 -9.896600 -9.896252 -9.895241 -9.893076 -9.884065 -9.882512 -9.881061 -9.878139 -9.877562 -0.873141 -0.853574 -0.817181 -0.763635 -0.749250 -0.704470 -0.680210 -0.667492 -0.656326 -0.635528 -0.617173 -0.595911 -0.564766 -0.548669 -0.541865 -0.519345 -0.497709 -0.479176 -0.470884 -0.461072 -0.448962 -0.442829 -0.424557 -0.407534 -0.394347 -0.386851 -0.382631 -0.377380 -0.368891 -0.365445 -0.362923 -0.360496 -0.357280 -0.336726 -0.330844 -0.329460 -0.323938 -0.315578 -0.305840 -0.296721 -0.288564 -0.288465 -0.252147 -0.243448 -0.241083 -0.217590 -0.174139 -0.164593 -0.136645 -0.031253 -0.011921 -0.009169 0.004222 0.049693 0.059050 0.078885 0.090169 0.096815 0.102543 0.108195 0.111337 0.113065 0.117735 0.125120 0.137930 0.141002 0.147332 0.152951 0.156214 0.158826 0.161783 0.165544 0.169442 0.173476 0.179526 0.185802 0.190395 0.193560 0.196466 0.217557 0.223487 0.228905 0.236952 0.243150 0.243814 0.248987 0.256526 0.262918 0.273334 0.282378 0.289879 0.304434 0.307174 0.308664 0.316129 0.318214 0.322185 0.329132 0.339959 0.345752 0.351034 0.357103 0.358481 0.364064 0.369791 0.373553 0.382446 0.387302 0.392431 0.395575 0.399416 0.401375 0.410711 0.412691 0.420283 0.424125 0.428355 0.435410 0.436313 0.438658 0.445641 0.451863 0.461086 0.465572 0.479662 0.490950 0.497558 0.504945 0.518376 0.522899 0.527246 0.581933 0.590829 0.600227 0.622730 0.628661 0.638840 0.644526 0.649983 0.652207 0.670051 0.680900 0.686360 0.715070 0.735369 0.743316 0.775075 0.799176 0.818691 0.827935 0.837690 0.848109 0.890299 0.897872 0.903148 0.931274 0.934103 0.943757 0.946979 0.967722 0.980267 0.988817 1.003052 1.012068 1.026588 1.035365 1.044474 1.068394 1.082238 1.093041 1.104116 1.110533 1.122048 1.156775 1.167387 1.173304 1.185750 1.195220 1.222143 1.227545 1.276391 1.288199 1.314626 1.344771 1.385856 1.463320 1.484631 1.510478 1.540149 1.575032 22.303085 22.318163 22.506978 22.553461 22.573072 22.584921 22.598787 22.611505 22.621776 22.641454 22.666318 22.677794 22.694471 22.713919 22.791697 22.796969 31.538610 31.540039 31.564885</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="228">22.046770 22.046950 22.046255 15.957422 15.958005 15.958913 15.958474 15.956057 15.955631 15.956596 15.954902 15.955291 15.955170 15.954804 15.956415 15.955191 15.955146 15.956434 15.956607 1.707263 1.824464 1.955875 1.510370 1.524785 1.557506 1.576044 1.580624 1.618991 1.624660 1.607305 1.569819 1.486919 1.385507 1.500770 1.481961 1.406914 1.294300 1.207509 1.374889 1.486685 1.209243 1.310822 1.352976 1.274058 1.251662 1.314609 1.368328 1.404168 1.199185 0.975828 1.256558 1.234896 1.271526 1.296026 1.177081 1.158129 1.142245 1.493515 1.450803 1.363614 1.388436 1.277117 1.299791 1.241878 1.125716 1.398220 1.517195 1.619747 1.339473 1.550407 1.423633 1.537935 1.387259 1.232539 1.311802 1.332584 1.145392 1.277386 1.302722 1.381421 1.296094 1.298384 1.265198 1.647686 1.100830 1.387240 1.299505 1.318104 1.206258 1.239946 1.300059 1.521704 1.194048 1.285415 1.172217 1.433556 1.149865 1.429957 1.677094 1.400518 1.222904 1.783206 1.386452 1.197371 1.347280 1.414205 1.550975 1.104589 1.400904 1.535561 1.430713 1.496521 1.683871 1.469082 1.443343 1.793319 1.695412 1.474616 1.513699 1.708179 1.571246 2.016039 1.766698 1.623844 1.564511 1.874555 1.936096 1.866820 1.781818 2.005814 1.818942 2.002699 1.852396 1.851448 1.926428 2.041690 1.912736 1.688498 1.992893 2.182338 2.155465 2.138488 2.165126 2.004321 1.948504 1.942154 1.897387 1.842899 1.958940 1.913532 2.196758 2.332225 2.296353 1.713058 2.065484 3.313145 3.200884 2.762898 2.184729 1.878981 2.204812 2.163672 3.069395 2.230767 2.521375 2.331314 2.396047 2.521938 2.679448 2.867356 2.566635 2.694408 3.020540 2.875083 2.913310 2.927872 2.830226 2.899058 2.972616 2.995932 2.909560 2.934564 2.895217 2.838213 2.953722 3.002554 2.645750 2.618472 2.795976 2.707746 2.705601 2.811296 2.664876 2.618149 2.744319 2.563487 2.716565 2.774401 2.692003 2.542228 2.716921 2.691073 2.737773 3.119263 2.998752 3.069035 3.814442 3.894262 3.689461 57.410407 57.410753 57.414808 57.412407 57.408404 57.407978 57.401319 57.400980 57.399956 57.380812 57.383487 57.394689 57.396809 57.397199 57.381810 57.381420 80.070844 80.070515 80.070117</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">7.801951266885D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT3287.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-03-19T15:43:01.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="38">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="38">N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H</array>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="228">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="228">1   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="228">1.15909 0.83120 0.80987 0.76896 0.97811 1.02965 1.11114 0.20213 0.24964 0.32269 1.15906 0.83128 0.80878 0.74240 0.94487 0.97718 1.20134 0.14819 0.17376 0.44023 1.15904 0.83129 0.80599 0.74306 1.04584 1.11890 0.96286 0.27188 0.33533 0.15037 1.17437 0.81413 0.73422 0.52895 0.88997 0.82348 0.87484 0.00192 0.06266 0.12932 1.17430 0.81426 0.72985 0.63479 0.80811 0.89052 0.93893 0.08212 0.13522 0.20093 1.17429 0.81419 0.72704 0.67071 0.83332 0.85584 0.95175 0.05367 0.13397 0.24635 1.17433 0.81407 0.76184 0.27769 0.83765 0.90810 0.84648 -0.03191 -0.03528 0.13895 1.17433 0.81407 0.76148 0.27854 0.93930 0.82314 0.82867 -0.08619 0.01144 0.13580 1.17432 0.81414 0.74370 0.54660 0.92362 0.87834 0.83068 0.16064 0.12256 0.22023 1.17432 0.81415 0.74338 0.54298 0.90124 0.90085 0.83184 0.12937 0.14342 0.23333 1.17442 0.81412 0.76677 0.30773 0.84358 0.81450 0.90687 -0.04278 0.10925 -0.15477 1.17438 0.81421 0.75076 0.51719 0.89720 0.89944 0.81569 -0.01874 0.16352 0.22720 1.17438 0.81421 0.75067 0.51669 0.92037 0.87897 0.81295 0.10508 0.04984 0.21910 1.17431 0.81413 0.74606 0.51807 0.90781 0.83624 0.89316 0.18062 0.25827 0.05266 1.17432 0.81413 0.74388 0.54291 0.87428 0.83629 0.92151 0.13062 0.21890 0.18785 1.17438 0.81411 0.75301 0.38413 0.86853 0.81409 0.90130 -0.05349 0.11091 -0.20679 1.17441 0.81402 0.75121 0.56022 0.87442 0.79745 0.93333 0.09091 0.20197 0.20451 1.17441 0.81406 0.75297 0.54052 0.88291 0.80609 0.91720 0.19289 0.23474 0.04603 1.17420 0.81433 0.72343 0.72745 0.90109 0.91355 0.91253 0.19894 0.22219 0.22363 0.51493 0.25891 0.51500 0.28071 0.51232 0.27966 0.51398 0.26780 0.51257 0.26197 0.49457 0.19440 0.49995 0.21254 0.50085 0.21638 0.51534 0.26895 0.51602 0.27681 0.51676 0.26607 0.51685 0.26632 0.51540 0.23614 0.51601 0.27195 0.51672 0.25769 0.51675 0.25810 0.51040 0.26919 0.51064 0.26707 0.50797 0.26132</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="38">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="38">N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="38">-0.462471 -0.427095 -0.424558 -0.033855 -0.409029 -0.461136 0.308090 0.319411 -0.414828 -0.414883 0.460311 -0.240854 -0.242248 -0.381334 -0.444684 0.439809 -0.402459 -0.361827 -0.811347 0.226160 0.204287 0.208014 0.218221 0.225459 0.311034 0.287514 0.282771 0.215705 0.207164 0.217170 0.216830 0.248456 0.212045 0.225593 0.225153 0.220412 0.222293 0.230710</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">-3.54632921e-01 1.09635135e+00 -9.32633591e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.9014 2.7866 -2.3705</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.7679</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-111.9503 -106.2943 -106.7789</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">12.3643 -0.4520 -5.5537</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-3.6091 2.0469 1.5623 12.3643 -0.4520 -5.5537</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">47.8406 8.6126 -32.8602 35.4495 4.9522 3.1599 -20.8542 1.4090 -2.8468 -11.8838</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-7134.8303 -1182.3250 -924.6441 121.0473 -94.1772 -128.5988 279.6759 -120.3887 307.9274 -1401.8392 -1404.0898 -349.6319 69.1363 -30.3279 -63.1072</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">-784.3007587</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">3.058E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.431E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-2.6833072,1.521809,1.1614982,9.192557,-0.3360566,-4.129055</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C16H19N3)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.3546329 1.0963514 -0.9326336</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="N"
                        id="a1"
                        x3="0.93349677"
                        y3="0.1589147"
                        z3="-0.2502557">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000011740 -0.000002035 -0.000050020</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000001085 -0.000002259 -0.000025980</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000000485 0.000056080 -0.000006973</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000017456 -0.000054136 0.000031797</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000004449 0.000038132 0.000003840</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000022716 -0.000012226 -0.000011221</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000001395 -0.000004021 0.000021958</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000032843 -0.000005312 0.000003216</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000000493 -0.000012066 -0.000001222</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000017679 -0.000009121 -0.000008461</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000034859 -0.000020584 0.000005392</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000004955 -0.000010440 -0.000005273</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000000931 0.000013353 0.000005717</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000003873 -0.000005309 0.000024397</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000023797 0.000014204 -0.000019981</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000006502 0.000003455 -0.000010093</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000011076 -0.000007019 0.000011146</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000024642 0.000003360 0.000013085</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000006685 0.000002980 -0.000002456</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000003454 0.000007125 -0.000004615</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000001437 0.000002384 -0.000005407</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000004352 0.000006471 0.000002551</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000009785 0.000004087 0.000003893</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000005257 -0.000002683 -0.000003216</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000008673 0.000012476 0.000017664</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000009772 0.000018106 0.000018894</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000016884 -0.000019852 -0.000001760</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000000911 0.000002537 -0.000004187</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000000048 -0.000000801 -0.000000940</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000003980 -0.000000824 0.000002512</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000001371 -0.000006027 -0.000000999</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000006749 -0.000001645 -0.000008498</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000001425 0.000004182 0.000002425</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">-0.000004179 -0.000002030 -0.000001519</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">0.000001371 -0.000002099 0.000001781</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">0.000001164 -0.000009195 0.000006360</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">-0.000005793 0.000003585 0.000003519</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">-0.000006726 -0.000002833 -0.000007327</array>
                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a2"
                        x3="3.28115577"
                        y3="1.64873734"
                        z3="-0.51755104"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-1.49432567"
                        y3="0.94089749"
                        z3="-1.74038734"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.95580414"
                        y3="1.26241867"
                        z3="-1.21614207"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.9915085"
                        y3="2.3091365"
                        z3="-0.73366437"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.45547643"
                        y3="1.8908773"
                        z3="-1.33236183"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.13537424"
                        y3="-0.36420957"
                        z3="0.27213305"/>
                  <atom elementType="C"
                        id="a8"
                        x3="3.33918114"
                        y3="0.40781096"
                        z3="0.15110883"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.18255265"
                        y3="-1.61692972"
                        z3="0.92896558"/>
                  <atom elementType="C"
                        id="a10"
                        x3="4.54704753"
                        y3="-0.1034315"
                        z3="0.68149225"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.47860439"
                        y3="0.38276466"
                        z3="-0.90140696"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.39510028"
                        y3="-2.11569062"
                        z3="1.45916874"/>
                  <atom elementType="C"
                        id="a13"
                        x3="4.58247184"
                        y3="-1.36031609"
                        z3="1.32929729"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.41021406"
                        y3="0.44566199"
                        z3="0.52054453"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.58777893"
                        y3="-0.29516934"
                        z3="-1.4878515"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-4.53575968"
                        y3="-0.80655647"
                        z3="0.73388431"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.42758749"
                        y3="-0.13578777"
                        z3="1.30789936"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-4.58458912"
                        y3="-0.8788057"
                        z3="-0.68329775"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-5.63583222"
                        y3="-1.40415184"
                        z3="1.59507459"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.27553418"
                        y3="0.91479398"
                        z3="-2.22693286"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.11192614"
                        y3="3.09348453"
                        z3="-1.5047558"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.59827863"
                        y3="2.7903913"
                        z3="0.19111207"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-0.40376952"
                        y3="2.71691068"
                        z3="-2.07081032"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-0.73412945"
                        y3="2.33842501"
                        z3="-0.36091905"/>
                  <atom elementType="H"
                        id="a25"
                        x3="0.1272523"
                        y3="-0.46768773"
                        z3="-0.29968361"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.12347777"
                        y3="2.22254239"
                        z3="-0.52300147"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-1.63174997"
                        y3="0.81291917"
                        z3="-2.7427092"/>
                  <atom elementType="H"
                        id="a28"
                        x3="1.25936026"
                        y3="-2.20328023"
                        z3="1.02294135"/>
                  <atom elementType="H"
                        id="a29"
                        x3="5.46574546"
                        y3="0.49025081"
                        z3="0.58505488"/>
                  <atom elementType="H"
                        id="a30"
                        x3="3.40750768"
                        y3="-3.08721837"
                        z3="1.96478774"/>
                  <atom elementType="H"
                        id="a31"
                        x3="5.5287493"
                        y3="-1.73863239"
                        z3="1.73071689"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-1.55781742"
                        y3="0.9210722"
                        z3="1.01598265"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-3.66257711"
                        y3="-0.36161619"
                        z3="-2.58141265"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-3.34588868"
                        y3="-0.07379271"
                        z3="2.40055141"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-5.42246897"
                        y3="-1.39640648"
                        z3="-1.16742799"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-6.07571543"
                        y3="-2.30285514"
                        z3="1.12611539"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-5.25640028"
                        y3="-1.69482466"
                        z3="2.59101774"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-6.46144076"
                        y3="-0.68304718"
                        z3="1.75732289"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a25" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a26" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a27" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a6 a24" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a33" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a17 a34" order="S"/>
                  <bond atomRefs2="a18 a35" order="S"/>
                  <bond atomRefs2="a19 a38" order="S"/>
                  <bond atomRefs2="a19 a36" order="S"/>
                  <bond atomRefs2="a19 a37" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">234.1912999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C16H19N3/c1-12-6-8-13(9-7-12)17-10-14-11-18-15-4-2-3-5-16(15)19-14/h2-9,14,17-19H,10-11H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,13,12,10,9,17,18,14,15,6,5,16,11,4,8,7,3,2,1/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,15.3,16.3/rA:38NNNCCCC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2s4;s3s4;s1;s2s7;s7;s8;s3;s9;s10s12;s11;s11;;s14s16;s15s16;s16;s4;s5;s5;s6;s6;s1;s2;s3;s9;s10;s12;s13;s14;s15;s17;s18;s19;s19;s19;/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-KIMIK2026</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000276102</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">19-Mar-2018</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">108</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C16H19N3)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#pfreq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="N"
                        id="a1"
                        x3="0.9335"
                        y3="0.15892"
                        z3="-0.25026"/>
                  <atom elementType="N"
                        id="a2"
                        x3="3.28116"
                        y3="1.64874"
                        z3="-0.51755"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-1.49433"
                        y3="0.9409"
                        z3="-1.74039"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.9558"
                        y3="1.26242"
                        z3="-1.21614"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.99151"
                        y3="2.30914"
                        z3="-0.73366"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.45548"
                        y3="1.89088"
                        z3="-1.33236"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.13537"
                        y3="-0.36421"
                        z3="0.27213"/>
                  <atom elementType="C"
                        id="a8"
                        x3="3.33918"
                        y3="0.40781"
                        z3="0.15111"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.18255"
                        y3="-1.61693"
                        z3="0.92897"/>
                  <atom elementType="C"
                        id="a10"
                        x3="4.54705"
                        y3="-0.10343"
                        z3="0.68149"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.4786"
                        y3="0.38277"
                        z3="-0.90141"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.3951"
                        y3="-2.11569"
                        z3="1.45917"/>
                  <atom elementType="C"
                        id="a13"
                        x3="4.58247"
                        y3="-1.36032"
                        z3="1.3293"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.41021"
                        y3="0.44566"
                        z3="0.52055"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.58778"
                        y3="-0.29517"
                        z3="-1.48785"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-4.53576"
                        y3="-0.80656"
                        z3="0.73388"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.42759"
                        y3="-0.13579"
                        z3="1.3079"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-4.58459"
                        y3="-0.87881"
                        z3="-0.6833"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-5.63583"
                        y3="-1.40415"
                        z3="1.59508"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.27553"
                        y3="0.91479"
                        z3="-2.22693"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.11193"
                        y3="3.09349"
                        z3="-1.50476"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.59828"
                        y3="2.79039"
                        z3="0.19111"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-0.40377"
                        y3="2.71691"
                        z3="-2.07081"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-0.73413"
                        y3="2.33842"
                        z3="-0.36092"/>
                  <atom elementType="H"
                        id="a25"
                        x3="0.12725"
                        y3="-0.46769"
                        z3="-0.29968"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.12348"
                        y3="2.22254"
                        z3="-0.5230"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-1.63175"
                        y3="0.81292"
                        z3="-2.74271"/>
                  <atom elementType="H"
                        id="a28"
                        x3="1.25936"
                        y3="-2.20328"
                        z3="1.02294"/>
                  <atom elementType="H"
                        id="a29"
                        x3="5.46575"
                        y3="0.49025"
                        z3="0.58506"/>
                  <atom elementType="H"
                        id="a30"
                        x3="3.40751"
                        y3="-3.08722"
                        z3="1.96479"/>
                  <atom elementType="H"
                        id="a31"
                        x3="5.52875"
                        y3="-1.73863"
                        z3="1.73072"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-1.55782"
                        y3="0.92107"
                        z3="1.01598"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-3.66258"
                        y3="-0.36162"
                        z3="-2.58141"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-3.34589"
                        y3="-0.07379"
                        z3="2.40055"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-5.42247"
                        y3="-1.39641"
                        z3="-1.16743"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-6.07571"
                        y3="-2.30286"
                        z3="1.12611"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-5.2564"
                        y3="-1.69483"
                        z3="2.59102"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-6.46144"
                        y3="-0.68305"
                        z3="1.75732"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a25" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a26" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a27" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a6 a24" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a33" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a17 a34" order="S"/>
                  <bond atomRefs2="a18 a35" order="S"/>
                  <bond atomRefs2="a19 a38" order="S"/>
                  <bond atomRefs2="a19 a36" order="S"/>
                  <bond atomRefs2="a19 a37" order="S"/>
               </bondArray>
               <formula concise="C16H19N3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">234.1912999999999</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/C16H19N3/c1-12-6-8-13(9-7-12)17-10-14-11-18-15-4-2-3-5-16(15)19-14/h2-9,14,17-19H,10-11H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,13,12,10,9,17,18,14,15,6,5,16,11,4,8,7,3,2,1/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,15.3,16.3/rA:38NNNCCCC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2s4;s3s4;s1;s2s7;s7;s8;s3;s9;s10s12;s11;s11;;s14s16;s15s16;s16;s4;s5;s5;s6;s6;s1;s2;s3;s9;s10;s12;s13;s14;s15;s17;s18;s19;s19;s19;/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-12567.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=000276102-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000276102</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="38">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="38">14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="38">14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="38">2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="38">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000211 0.000051 0.134472 0.028047</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">-1.519117e-05</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">1329.0581971069</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">228</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">532</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">228</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">68</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">68</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="N"
                                 id="a1"
                                 x3="0.933497"
                                 y3="0.158915"
                                 z3="-0.250256">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="3.281156"
                                 y3="1.648737"
                                 z3="-0.517551">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-1.494326"
                                 y3="0.940897"
                                 z3="-1.740387">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.955804"
                                 y3="1.262419"
                                 z3="-1.216142">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.991509"
                                 y3="2.309137"
                                 z3="-0.733664">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.455476"
                                 y3="1.890877"
                                 z3="-1.332362">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.135374"
                                 y3="-0.36421"
                                 z3="0.272133">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="3.339181"
                                 y3="0.407811"
                                 z3="0.151109">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.182553"
                                 y3="-1.61693"
                                 z3="0.928966">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="4.547048"
                                 y3="-0.103431"
                                 z3="0.681492">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.478604"
                                 y3="0.382765"
                                 z3="-0.901407">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.3951"
                                 y3="-2.115691"
                                 z3="1.459169">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="4.582472"
                                 y3="-1.360316"
                                 z3="1.329297">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.410214"
                                 y3="0.445662"
                                 z3="0.520545">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.587779"
                                 y3="-0.295169"
                                 z3="-1.487852">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.53576"
                                 y3="-0.806556"
                                 z3="0.733884">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.427587"
                                 y3="-0.135788"
                                 z3="1.307899">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.584589"
                                 y3="-0.878806"
                                 z3="-0.683298">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-5.635832"
                                 y3="-1.404152"
                                 z3="1.595075">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.275534"
                                 y3="0.914794"
                                 z3="-2.226933">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.111926"
                                 y3="3.093485"
                                 z3="-1.504756">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.598279"
                                 y3="2.790391"
                                 z3="0.191112">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.40377"
                                 y3="2.716911"
                                 z3="-2.07081">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.734129"
                                 y3="2.338425"
                                 z3="-0.360919">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.127252"
                                 y3="-0.467688"
                                 z3="-0.299684">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.123478"
                                 y3="2.222542"
                                 z3="-0.523001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.63175"
                                 y3="0.812919"
                                 z3="-2.742709">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.25936"
                                 y3="-2.20328"
                                 z3="1.022941">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="5.465745"
                                 y3="0.490251"
                                 z3="0.585055">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.407508"
                                 y3="-3.087218"
                                 z3="1.964788">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="5.528749"
                                 y3="-1.738632"
                                 z3="1.730717">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-1.557817"
                                 y3="0.921072"
                                 z3="1.015983">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-3.662577"
                                 y3="-0.361616"
                                 z3="-2.581413">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.345889"
                                 y3="-0.073793"
                                 z3="2.400551">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-5.422469"
                                 y3="-1.396406"
                                 z3="-1.167428">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-6.075715"
                                 y3="-2.302855"
                                 z3="1.126115">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-5.2564"
                                 y3="-1.694825"
                                 z3="2.591018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-6.461441"
                                 y3="-0.683047"
                                 z3="1.757323">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a25" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a26" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a27" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a17 a34" order="S"/>
                           <bond atomRefs2="a18 a35" order="S"/>
                           <bond atomRefs2="a19 a38" order="S"/>
                           <bond atomRefs2="a19 a36" order="S"/>
                           <bond atomRefs2="a19 a37" order="S"/>
                        </bondArray>
                        <formula concise="C16H19N3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">234.1912999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H19N3/c1-12-6-8-13(9-7-12)17-10-14-11-18-15-4-2-3-5-16(15)19-14/h2-9,14,17-19H,10-11H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,13,12,10,9,17,18,14,15,6,5,16,11,4,8,7,3,2,1/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,15.3,16.3/rA:38NNNCCCC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2s4;s3s4;s1;s2s7;s7;s8;s3;s9;s10s12;s11;s11;;s14s16;s15s16;s16;s4;s5;s5;s6;s6;s1;s2;s3;s9;s10;s12;s13;s14;s15;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="741">0.000000 2.793299 0.000000 2.954033 4.980120 0.000000 1.466681 2.458563 2.526133 0.000000 2.444694 1.464931 3.877708 1.549545 0.000000 2.469796 3.832097 1.465659 1.549251 2.553648 0.000000 1.411049 2.447115 4.350662 2.500454 2.859914 3.791085 0.000000 2.451603 1.410805 5.217732 2.877536 2.492806 4.335850 1.435205 0.000000 2.470694 3.736833 5.214150 3.794345 4.267885 4.937359 1.415261 2.458135 0.000000 3.740953 2.471898 6.591989 4.285276 3.788658 5.749619 2.460031 1.414785 2.818290 0.000000 3.480882 5.909726 1.408617 3.559214 4.870417 2.559916 4.819124 5.912279 5.392164 7.218154 0.000000 3.762374 4.253390 6.594420 4.951675 5.133974 6.218695 2.462448 2.842923 1.414266 2.445599 6.805512 0.000000 4.256533 3.762801 7.186516 5.148856 4.943054 6.560153 2.845718 2.461742 2.446575 1.414449 7.607441 1.413262 0.000000 3.443365 5.909038 2.489161 3.874694 4.941735 3.056618 4.623848 5.761376 5.051198 6.980752 1.424984 6.414298 7.267276 0.000000 4.709541 7.204341 2.444213 4.810827 6.203198 3.822865 5.988054 7.152842 6.394122 8.421296 1.426107 7.794859 8.707690 2.443184 0.000000 5.640340 8.288470 4.292544 6.183893 7.380141 5.309824 6.701710 7.989306 6.769822 9.110133 2.884537 8.070837 9.154415 2.476188 2.469068 0.000000 4.640447 7.178024 3.766802 5.247846 6.285876 4.462263 5.663173 6.886422 5.814726 7.999265 2.459776 7.105769 8.103146 1.411757 2.804869 1.416852 0.000000 5.631489 8.263528 3.738781 5.963617 7.308254 5.014180 6.807023 8.070796 6.995601 9.265563 2.464611 8.354369 9.397734 2.816267 1.407682 1.419862 2.419834 0.000000 7.000322 9.658985 5.811767 7.646124 8.797038 6.801705 7.951308 9.269256 7.849594 10.306190 4.403815 9.059939 10.221854 3.870535 3.863781 1.519516 2.562726 2.563608 0.000000 2.143734 2.735540 2.812389 1.115692 2.164871 2.179310 2.936070 3.189162 4.146325 4.494277 4.016669 5.221470 5.362717 4.620980 5.065774 6.745415 5.976463 6.319877 8.231175 0.000000 3.402083 2.104512 4.206449 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                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C16H19N3</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="-1.037733"
                                 y3="-0.208452"
                                 z3="-0.18035">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-3.463472"
                                 y3="-1.449374"
                                 z3="0.434813">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="1.3782"
                                 y3="-1.83787"
                                 z3="-0.664678">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.100505"
                                 y3="-1.673565"
                                 z3="-0.206014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.210953"
                                 y3="-2.129221"
                                 z3="0.773971">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.27256"
                                 y3="-2.267912"
                                 z3="0.196008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.219496"
                                 y3="0.56249"
                                 z3="-0.192326">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.464275"
                                 y3="-0.0696"
                                 z3="0.140543">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.208433"
                                 y3="1.943286"
                                 z3="-0.502556">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-4.652959"
                                 y3="0.697632"
                                 z3="0.141959">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.371087"
                                 y3="-0.897877"
                                 z3="-0.325872">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.402542"
                                 y3="2.701027"
                                 z3="-0.493512">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-4.629665"
                                 y3="2.075424"
                                 z3="-0.177125">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.259745"
                                 y3="-0.023704"
                                 z3="0.793952">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.535258"
                                 y3="-0.792564"
                                 z3="-1.142816">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.45089"
                                 y3="1.007627"
                                 z3="0.277475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.288499"
                                 y3="0.899702"
                                 z3="1.080388">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.543152"
                                 y3="0.144226"
                                 z3="-0.845929">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="5.561101"
                                 y3="1.98875"
                                 z3="0.614754">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.370434"
                                 y3="-2.053657"
                                 z3="-1.219639">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.357562"
                                 y3="-3.222323"
                                 z3="0.684982">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.87345"
                                 y3="-1.908697"
                                 z3="1.812675">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.191069"
                                 y3="-3.373614"
                                 z3="0.162926">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.496506"
                                 y3="-1.988236"
                                 z3="1.241607">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.193773"
                                 y3="0.213912"
                                 z3="-0.573346">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.338697"
                                 y3="-1.865993"
                                 z3="0.749768">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.550794"
                                 y3="-2.392892"
                                 z3="-1.502577">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.254199"
                                 y3="2.424435"
                                 z3="-0.753265">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-5.603086"
                                 y3="0.209176"
                                 z3="0.395792">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.369731"
                                 y3="3.768746"
                                 z3="-0.735522">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-5.561876"
                                 y3="2.650456"
                                 z3="-0.172437">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="1.366623"
                                 y3="-0.040948"
                                 z3="1.426479">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="3.644139"
                                 y3="-1.451715"
                                 z3="-2.014338">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.173029"
                                 y3="1.561854"
                                 z3="1.947929">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="5.424046"
                                 y3="0.201346"
                                 z3="-1.497924">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="6.067675"
                                 y3="2.357415"
                                 z3="-0.295497">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="5.172709"
                                 y3="2.865521"
                                 z3="1.163195">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="6.336473"
                                 y3="1.520752"
                                 z3="1.253286">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a25" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a26" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a27" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a17 a34" order="S"/>
                           <bond atomRefs2="a18 a35" order="S"/>
                           <bond atomRefs2="a19 a38" order="S"/>
                           <bond atomRefs2="a19 a36" order="S"/>
                           <bond atomRefs2="a19 a37" order="S"/>
                        </bondArray>
                        <formula concise="C16H19N3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">234.1912999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H19N3/c1-12-6-8-13(9-7-12)17-10-14-11-18-15-4-2-3-5-16(15)19-14/h2-9,14,17-19H,10-11H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,13,12,10,9,17,18,14,15,6,5,16,11,4,8,7,3,2,1/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,15.3,16.3/rA:38NNNCCCC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2s4;s3s4;s1;s2s7;s7;s8;s3;s9;s10s12;s11;s11;;s14s16;s15s16;s16;s4;s5;s5;s6;s6;s1;s2;s3;s9;s10;s12;s13;s14;s15;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.7188222 0.1780485 0.1515923</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= 11628 NPrTT= 59109 LenC2= 10136 LenP2D= 32510.</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= 228 RedAO= T EigKep= 6.52D-04 NBF= 228</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228</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= 223 223 223 223 223 MxSgAt= 38 MxSgA2= 38.</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">-783.985428365843</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-784.083516275677</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.098087909833</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-784.249046178260</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.165529902583</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-783.887780468533</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.361265709727</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-784.257440225351</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.369659756818</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-784.300390450447</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.042950225095</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-784.300517808904</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000127358458</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-784.300526480020</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008671116</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-784.300529353184</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002873163</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-784.300640839745</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000111486561</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-784.300641470760</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000631015</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-784.300641218660</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000252100</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-784.300641652915</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000434255</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-784.300641658170</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005256</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-784.300641658701</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000531</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-784.300641658769</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000068</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-784.300641658744</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000025</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">-784.300641659</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.801959071155e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.480652501551e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.587097755670e+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=346956745.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      177694 IEndB=      177694 NGot=   939524096 MDV=   598571732</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   598571732 LenY=   598519307</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=  26106 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=    38.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     39 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=11111111111111111111111111111111111111</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= 939523484 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=346790273.</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= 26106 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 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">114 vectors produced by pass 0 Test12= 1.09D-14 1.00D-09 XBig12= 4.62D+02 1.19D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 114 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">114 vectors produced by pass 1 Test12= 1.09D-14 1.00D-09 XBig12= 1.08D+02 1.87D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">114 vectors produced by pass 2 Test12= 1.09D-14 1.00D-09 XBig12= 5.40D-01 6.19D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">114 vectors produced by pass 3 Test12= 1.09D-14 1.00D-09 XBig12= 1.62D-04 8.31D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">67 vectors produced by pass 4 Test12= 1.09D-14 1.00D-09 XBig12= 2.44D-08 1.79D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 5 Test12= 1.09D-14 1.00D-09 XBig12= 1.92D-12 1.04D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.09D-14 1.00D-09 XBig12= 7.61D-16 3.30D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.78D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 529 with 117 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 197.80 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">257.957 12.034 207.564 -11.511 4.064 127.882</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">427.598 34.740 408.911 -34.231 17.879 240.220</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">PT2920.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-03-19T15:55:23.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="68">-14.01436 -14.00206 -13.99641 -9.94461 -9.94256 -9.94193 -9.93770 -9.92669 -9.92555 -9.89901 -9.89660 -9.89625 -9.89523 -9.89307 -9.88407 -9.88250 -9.88104 -9.87812 -9.87754 -0.87313 -0.85356 -0.81718 -0.76363 -0.74924 -0.70446 -0.68021 -0.66749 -0.65632 -0.63552 -0.61717 -0.59591 -0.56476 -0.54866 -0.54186 -0.51934 -0.49770 -0.47917 -0.47087 -0.46107 -0.44896 -0.44282 -0.42455 -0.40753 -0.39434 -0.38685 -0.38263 -0.37737 -0.36889 -0.36544 -0.36292 -0.36049 -0.35727 -0.33672 -0.33084 -0.32946 -0.32393 -0.31557 -0.30584 -0.29671 -0.28856 -0.28846 -0.25214 -0.24344 -0.24108 -0.21758 -0.17414 -0.16459 -0.13664</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="160">-0.03126 -0.01191 -0.00916 0.00423 0.04971 0.05907 0.07890 0.09018 0.09682 0.10255 0.10821 0.11135 0.11308 0.11777 0.12512 0.13794 0.14101 0.14734 0.15297 0.15623 0.15883 0.16179 0.16556 0.16945 0.17348 0.17954 0.18581 0.19040 0.19357 0.19649 0.21758 0.22350 0.22891 0.23697 0.24320 0.24385 0.24903 0.25654 0.26292 0.27333 0.28249 0.28995 0.30448 0.30729 0.30870 0.31619 0.31821 0.32222 0.32918 0.34001 0.34578 0.35104 0.35714 0.35849 0.36405 0.36984 0.37356 0.38245 0.38730 0.39246 0.39557 0.39942 0.40138 0.41074 0.41269 0.42030 0.42413 0.42841 0.43554 0.43644 0.43870 0.44570 0.45187 0.46115 0.46558 0.47969 0.49102 0.49758 0.50495 0.51842 0.52293 0.52729 0.58197 0.59087 0.60024 0.62271 0.62868 0.63884 0.64453 0.64999 0.65224 0.67010 0.68087 0.68633 0.71508 0.73537 0.74332 0.77508 0.79923 0.81871 0.82799 0.83770 0.84816 0.89032 0.89787 0.90315 0.93128 0.93411 0.94375 0.94699 0.96775 0.98027 0.98883 1.00305 1.01208 1.02658 1.03540 1.04454 1.06842 1.08224 1.09302 1.10411 1.11055 1.12208 1.15682 1.16742 1.17334 1.18578 1.19523 1.22217 1.22757 1.27639 1.28823 1.31466 1.34476 1.38586 1.46332 1.48463 1.51053 1.54019 1.57505 22.30310 22.31818 22.50699 22.55346 22.57309 22.58493 22.59880 22.61152 22.62178 22.64147 22.66632 22.67781 22.69449 22.71393 22.79170 22.79699 31.53863 31.54006 31.56490</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="38">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="38">N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="38">-0.462555 -0.427102 -0.424506 -0.033820 -0.409027 -0.461057 0.308393 0.319544 -0.414934 -0.414997 0.460217 -0.240878 -0.242295 -0.381338 -0.444650 0.439768 -0.402320 -0.361959 -0.811364 0.226139 0.204292 0.207976 0.218208 0.225453 0.311021 0.287494 0.282730 0.215669 0.207180 0.217167 0.216842 0.248491 0.212031 0.225577 0.225176 0.220419 0.222296 0.230721</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="19">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="19">N N N C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="19">-0.151535 -0.139608 -0.141777 0.192319 0.003240 -0.017397 0.308393 0.319544 -0.199265 -0.207818 0.460217 -0.023711 -0.025453 -0.132847 -0.232619 0.439768 -0.176743 -0.136783 -0.137927</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">3.12695439e-01 -1.44862361e+00 1.78211243e-02</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.57957295e+02 1.20341710e+01 2.07564388e+02 -1.15112792e+01 4.06354345e+00 1.27881719e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-13.3202 -7.7027 -5.7607 -0.0003 0.0003 0.0004 17.5618 28.0263 31.3302</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="108">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="108">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="108">17.3892 27.9738 31.2333 38.1908 69.8683 104.6089 138.7570 141.7197 206.8095 224.1999 258.6790 279.4135 316.8263 339.3780 353.2537 373.8454 407.3453 416.2370 418.9337 443.1832 464.5572 485.9653 494.4236 508.2338 534.1009 554.1569 560.7416 588.1329 639.8512 660.4104 709.8029 722.6137 723.8581 731.4643 739.6564 809.2382 811.1573 820.0934 826.9205 857.4746 896.7946 900.1235 928.8857 935.6543 940.5320 953.9932 984.8899 1000.0427 1031.2152 1039.6029 1045.6039 1077.7805 1081.0149 1092.1203 1125.4027 1130.2518 1160.9572 1165.6485 1193.5014 1216.5594 1225.9116 1240.1630 1259.1317 1271.3749 1283.5673 1288.2177 1294.7355 1315.7667 1335.4642 1347.3412 1362.1355 1373.4234 1397.9572 1398.1545 1402.9189 1417.9769 1458.4907 1467.3248 1468.2556 1472.9988 1473.5117 1490.0079 1493.1717 1518.6096 1524.4580 1585.9904 1605.2479 1619.5166 1635.4557 2891.9853 2916.9127 2967.2040 2972.3600 3028.5780 3046.4093 3049.3654 3076.7297 3101.7916 3107.3718 3113.5272 3117.5546 3129.1366 3137.3609 3152.3706 3161.7449 3533.7351 3561.5256 3569.9439</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="108">4.4015 4.3595 1.0362 3.5630 4.6279 4.3723 3.7838 3.1370 4.4084 4.0625 2.8341 3.6860 3.5374 2.7423 1.6441 2.1369 2.4987 1.3380 2.7899 2.9647 1.5511 4.3972 3.8571 2.8336 2.0740 3.1286 3.8920 4.7926 6.6477 3.8115 2.9715 3.9852 3.8741 1.2484 4.6104 1.8837 3.2323 1.2941 1.4558 3.1912 1.4558 2.7493 1.2998 2.0071 1.2853 1.3533 1.4277 2.8761 2.3534 3.0648 1.5154 2.4463 2.7556 3.0912 1.5150 1.3955 2.6701 1.0530 1.1047 1.2416 2.6152 1.2886 1.7846 1.5350 1.9276 1.5247 1.5507 1.4488 1.8042 1.4435 1.4763 2.6494 2.3378 1.5820 1.6378 3.4310 1.1639 1.4374 1.2318 1.0554 1.2446 1.4265 1.9241 3.4129 3.1478 4.5969 5.9150 6.1709 6.4879 1.0801 1.0714 1.0390 1.0633 1.0922 1.0947 1.0995 1.0994 1.0868 1.0873 1.0885 1.0887 1.0961 1.0913 1.0943 1.1002 1.0764 1.0764 1.0770</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="108">0.0008 0.0020 0.0006 0.0031 0.0133 0.0282 0.0429 0.0371 0.1111 0.1203 0.1117 0.1695 0.2092 0.1861 0.1209 0.1760 0.2443 0.1366 0.2885 0.3431 0.1972 0.6118 0.5555 0.4312 0.3486 0.5661 0.7210 0.9767 1.6035 0.9794 0.8821 1.2261 1.1960 0.3935 1.4861 0.7268 1.2530 0.5128 0.5865 1.3824 0.6898 1.3124 0.6608 1.0352 0.6699 0.7257 0.8159 1.6947 1.4745 1.9516 0.9761 1.6742 1.8973 2.1723 1.1305 1.0503 2.1203 0.8429 0.9272 1.0827 2.3156 1.1677 1.6670 1.4618 1.8711 1.4908 1.5316 1.4778 1.8958 1.5439 1.6138 2.9444 2.6918 1.8221 1.8992 4.0645 1.4588 1.8234 1.5646 1.3491 1.5922 1.8659 2.5275 4.6373 4.3101 6.8126 8.9802 9.5361 10.2243 5.3223 5.3707 5.3899 5.5350 5.9027 5.9855 6.0237 6.1317 6.1609 6.1857 6.2169 6.2343 6.3233 6.3285 6.4073 6.4801 7.9192 8.0442 8.0873</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="108">0.3938 0.1338 0.5516 0.3720 2.2925 2.1952 2.6921 2.1026 3.0094 0.9919 0.9272 6.9445 1.2847 6.4339 66.1013 34.9384 4.4619 30.4600 19.3457 11.6384 155.3358 7.7031 17.3125 16.7430 86.1041 15.3783 10.8957 5.8806 0.5023 4.3121 0.7938 1.2000 9.8145 117.3798 1.6613 61.4554 16.1095 3.9655 0.2108 11.1476 5.9946 0.8699 2.3924 6.0634 0.0682 0.0413 2.0863 0.1962 9.9411 1.0139 20.4744 10.0351 26.8508 18.6549 17.4758 21.0850 15.5540 0.5096 9.7041 27.8942 2.6335 10.5771 2.6339 10.8229 87.5675 8.7820 10.5941 29.0750 248.0063 4.5021 54.2577 11.1841 30.7692 14.9020 0.1822 4.4369 26.1776 11.9615 20.7955 11.6427 13.5594 4.3151 57.2566 258.0478 251.1482 5.5463 36.5883 58.5852 96.0202 71.2218 107.6021 66.8518 63.8028 44.4871 26.3592 30.7486 20.7857 18.9099 24.3160 9.5070 22.3893 31.9798 26.6291 10.9708 30.3888 49.0711 20.6783 14.3343</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="38">7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
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               <formula convention="iupac:inchi"
                        inline="InChI=1S/C16H19N3/c1-12-6-8-13(9-7-12)17-10-14-11-18-15-4-2-3-5-16(15)19-14/h2-9,14,17-19H,10-11H2,1H3">
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         </module>
      </module>
   </module>
</module>
