<?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-KIMIK2028</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000223738</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">3-Dec-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#popt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInputnosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="N"
                        id="a1"
                        x3="-0.95143"
                        y3="-1.20335"
                        z3="-0.52305"/>
                  <atom elementType="N"
                        id="a2"
                        x3="2.90766"
                        y3="1.46741"
                        z3="0.16981"/>
                  <atom elementType="N"
                        id="a3"
                        x3="1.14516"
                        y3="-2.23313"
                        z3="-0.12071"/>
                  <atom elementType="N"
                        id="a4"
                        x3="1.84642"
                        y3="2.32686"
                        z3="0.01429"/>
                  <atom elementType="N"
                        id="a5"
                        x3="3.23874"
                        y3="-1.01091"
                        z3="0.19922"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.40044"
                        y3="-1.07865"
                        z3="-0.22098"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.05862"
                        y3="0.18222"
                        z3="-0.10253"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.59139"
                        y3="-2.55412"
                        z3="-0.61513"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.48858"
                        y3="0.14288"
                        z3="0.10381"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.86276"
                        y3="-0.09694"
                        z3="-0.29098"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.7320"
                        y3="1.58008"
                        z3="-0.15329"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.96871"
                        y3="-3.11557"
                        z3="0.75155"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.55768"
                        y3="0.4299"
                        z3="-1.39121"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.05906"
                        y3="0.41718"
                        z3="1.00173"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.2739"
                        y3="1.9665"
                        z3="0.37269"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.50471"
                        y3="-2.13882"
                        z3="0.0717"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.45476"
                        y3="1.48144"
                        z3="-1.18747"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.95736"
                        y3="1.47046"
                        z3="1.18511"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.6554"
                        y3="2.00199"
                        z3="0.09512"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-2.48956"
                        y3="-2.45361"
                        z3="-1.26421"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.87978"
                        y3="-3.24281"
                        z3="-1.13266"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.24403"
                        y3="2.01871"
                        z3="-0.30382"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-1.07691"
                        y3="-3.2585"
                        z3="1.37945"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-2.65651"
                        y3="-2.45814"
                        z3="1.29511"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.45214"
                        y3="-4.09447"
                        z3="0.65256"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.39153"
                        y3="0.02787"
                        z3="-2.39013"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-1.5104"
                        y3="0.00382"
                        z3="1.84746"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.3324"
                        y3="2.58026"
                        z3="1.29075"/>
                  <atom elementType="H"
                        id="a29"
                        x3="4.97447"
                        y3="1.11362"
                        z3="0.46716"/>
                  <atom elementType="H"
                        id="a30"
                        x3="4.5897"
                        y3="2.59443"
                        z3="-0.48132"/>
                  <atom elementType="H"
                        id="a31"
                        x3="3.04066"
                        y3="-3.10127"
                        z3="0.13526"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-3.99773"
                        y3="1.89891"
                        z3="-2.03546"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-3.11439"
                        y3="1.87863"
                        z3="2.18366"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-4.3549"
                        y3="2.82293"
                        z3="0.24572"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
                  <bond atomRefs2="a16 a31" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a32" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a33" order="S"/>
                  <bond atomRefs2="a19 a34" order="S"/>
               </bondArray>
               <formula concise="C14H15N5"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">238.18329999999986</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/C14H15N5/c1-3-19(11-7-5-4-6-8-11)14-12-9-17-18(2)13(12)15-10-16-14/h4-10H,3H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,15,8,19,17,18,13,14,11,16,10,7,9,6,5,3,4,2,1/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2,17.2/rA:34NNN2N2N2C3C3CC3C3C3CC3C3CC3C3C3C3HHHHHHHHHHHHHHH/rB:;;s2;;s1s3;s6;s1;s2s5s7;s1;s4s7;s8;s10;s10;s2;s3s5;s13;s14;s17s18;s8;s8;s11;s12;s12;s12;s13;s14;s15;s15;s15;s16;s17;s18;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-21330.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=000223738.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">000223738</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="34">14.0030740 14.0030740 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 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="34">2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="34">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="36">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="36">1 1 1 2 2 2 3 3 4 5 5 6 7 7 8 8 8 10 10 11 12 12 12 13 13 14 14 15 15 15 16 17 17 18 18 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="36">6 8 10 4 9 15 6 16 11 9 16 7 9 11 12 20 21 13 14 22 23 24 25 17 26 18 27 28 29 30 31 19 32 19 33 34</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="36">1.3908 1.4975 1.4521 1.3744 1.3908 1.4686 1.3775 1.3763 1.3519 1.3795 1.3518 1.4272 1.4453 1.4364 1.5249 1.1127 1.1174 1.4039 1.405 1.0806 1.1 1.0958 1.0962 1.3971 1.0895 1.3964 1.0896 1.1059 1.1078 1.1061 1.1034 1.3987 1.09 1.3992 1.0901 1.089</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="36">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="60">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="60">6 6 8 4 4 9 6 2 9 1 1 3 6 6 9 1 1 1 12 12 20 2 2 5 1 1 13 4 4 7 8 8 8 23 23 24 10 10 17 10 10 18 2 2 2 28 28 29 3 3 5 13 13 19 14 14 19 17 17 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="60">1 1 1 2 2 2 3 4 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="60">8 10 10 9 15 15 16 11 16 3 7 7 9 11 11 12 20 21 20 21 21 5 7 7 13 14 14 7 22 22 23 24 25 24 25 25 17 26 26 18 27 27 28 29 30 29 30 30 5 31 31 19 32 32 19 33 33 18 34 34</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="60">120.6375 120.4648 115.3975 110.9454 121.428 127.6266 119.1293 107.764 113.3316 117.7854 123.0574 119.0156 116.3632 138.7577 104.8629 112.5033 107.4178 108.1958 110.8751 110.228 107.4309 129.0036 106.1991 124.7959 118.1212 120.9014 120.9697 110.227 122.5205 127.2523 111.028 112.271 110.9138 107.6792 107.0398 107.6812 119.0765 120.3022 120.6194 119.1256 120.3309 120.5415 110.6402 109.7834 110.6025 108.8478 108.1078 108.8066 127.3563 115.3451 117.2965 120.3941 119.6461 119.9596 120.3411 119.6945 119.9644 120.0926 119.9678 119.9395</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="60">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="81">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="81">8 8 10 10 6 6 6 10 10 10 6 6 8 8 9 15 4 4 15 15 4 4 4 9 9 9 16 16 6 6 2 2 16 16 9 9 1 1 3 3 6 6 11 11 6 6 9 9 1 1 1 20 20 20 21 21 21 1 1 14 14 1 1 13 13 10 10 26 26 10 10 27 27 13 13 32 32 14 14 33 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="81">1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="81">6 6 6 6 8 8 8 8 8 8 10 10 10 10 4 4 9 9 9 9 15 15 15 15 15 15 6 6 16 16 11 11 9 9 16 16 7 7 7 7 9 9 9 9 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="81">3 7 3 7 12 20 21 12 20 21 13 14 13 14 11 11 5 7 5 7 28 29 30 28 29 30 1 7 5 31 7 22 2 7 3 31 9 11 9 11 2 5 2 5 4 22 4 22 23 24 25 23 24 25 23 24 25 17 26 17 26 18 27 18 27 19 32 19 32 19 33 19 33 18 34 18 34 17 34 17 34</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="81">5.2462 -179.1274 163.1745 -21.1991 81.5958 -156.1143 -40.4183 -77.3937 44.8962 160.5923 119.8802 -61.1188 -81.0912 97.9098 0.0119 179.9329 179.3121 -0.2565 -0.6027 179.8287 60.2637 -179.5804 -59.4996 -119.8296 0.3263 120.4071 174.893 -0.9156 1.0068 -179.5422 0.2449 -179.5897 -179.103 0.3925 -0.7037 179.8546 -174.9341 3.3229 0.6412 178.8981 179.1934 -0.3983 0.3822 -179.2095 -178.7772 1.0476 -0.393 179.4318 -62.2375 58.3609 178.8817 177.4469 -61.9547 58.5662 58.6178 179.2162 -60.2629 179.0454 -1.4586 0.0451 179.5411 -179.1726 1.3413 -0.2001 -179.6863 0.0763 179.8745 -179.4181 0.3801 0.2351 -179.8033 179.7201 -0.3183 -0.0411 179.8845 -179.8387 0.0869 -0.1171 179.9573 179.9214 -0.0042</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="81">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-06</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">187</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">204</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">34</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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= 10440 NPrTT= 53745 LenC2= 9494 LenP2D= 31227.</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= 220 RedAO= T EigKep= 8.83D-04 NBF= 220</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220</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 10 out of a maximum of 187</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="96">0.00212 0.00402 0.00433 0.00784 0.00803 0.01295 0.01627 0.01671 0.01725 0.01803 0.01865 0.01895 0.02030 0.02052 0.02071 0.02091 0.02101 0.02105 0.02110 0.02117 0.02121 0.02173 0.02516 0.03905 0.04179 0.05017 0.05259 0.05512 0.05755 0.07415 0.07704 0.09233 0.12769 0.14051 0.15647 0.15935 0.15999 0.15999 0.16000 0.16000 0.16001 0.16014 0.16043 0.16074 0.16115 0.16207 0.21145 0.21959 0.21971 0.22678 0.23485 0.23785 0.24165 0.24292 0.24583 0.24895 0.25032 0.25765 0.29499 0.29698 0.32045 0.32279 0.32454 0.32884 0.33025 0.33057 0.33334 0.33711 0.34060 0.34377 0.34803 0.34832 0.34859 0.34916 0.35118 0.35194 0.35944 0.36401 0.37182 0.38008 0.39139 0.41436 0.41711 0.43840 0.45080 0.45280 0.45546 0.46040 0.46121 0.47955 0.48409 0.48913 0.50676 0.52189 0.52432 0.54460</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.12943592D-07.</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">0.00135134 0.00000090</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000048 0.00000014</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="177">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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="177">2.61868 2.82102 2.72984 2.64736 2.61058 2.75908 2.60209 2.58536 2.57351 2.58762 2.56951 2.72293 2.71750 2.71695 2.91364 2.08785 2.08154 2.67712 2.67876 2.05359 2.08402 2.08828 2.08928 2.66932 2.07031 2.66883 2.06941 2.08437 2.08091 2.08419 2.06822 2.67384 2.07020 2.67376 2.07011 2.06987 2.08962 2.13365 2.05030 1.94731 2.11038 2.22547 2.08050 1.84287 1.95234 2.03814 2.16992 2.07445 2.01037 2.44693 1.82516 1.96503 1.87061 1.87685 1.92927 1.91586 1.90437 2.20431 1.86430 2.21432 2.08947 2.10175 2.09121 1.94511 2.07428 2.26379 1.91845 1.94347 1.91970 1.90400 1.89074 1.88642 2.09469 2.08409 2.10423 2.09359 2.08401 2.10558 1.92613 1.87802 1.92551 1.91577 1.90283 1.91554 2.23432 2.01790 2.03096 2.09826 2.08912 2.09574 2.09919 2.08787 2.09609 2.08933 2.09703 2.09683 -0.06678 3.03468 2.92249 -0.25923 1.52915 -2.62895 -0.58344 -1.46730 0.65779 2.70331 2.10777 -1.07540 -1.18289 1.91713 0.00229 3.13647 3.11222 -0.00628 -0.02136 -3.13986 1.06039 -3.13283 -1.04351 -2.08989 0.00007 2.08940 3.10691 0.00315 0.00756 -3.13903 0.00273 3.14158 -3.10340 0.01056 -0.01379 3.13284 -3.10621 -0.01373 -0.00552 3.08696 3.11654 -0.00178 0.00743 -3.11090 -3.10207 0.04265 -0.00640 3.13832 -1.10121 1.01082 3.10161 3.09052 -1.08063 1.01015 0.98892 3.10095 -1.09145 3.10523 -0.05647 0.00496 3.12644 -3.11454 0.03216 -0.01456 3.13213 0.00524 3.13442 -3.11601 0.01317 0.01402 -3.13638 -3.13273 0.00005 -0.00583 3.13568 -3.13496 0.00655 -0.00383 3.13785 -3.13656 0.00511</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="177">-0.00001 0.00000 -0.00001 0.00004 0.00005 0.00002 -0.00006 0.00002 0.00006 0.00004 0.00001 0.00004 -0.00003 -0.00005 0.00001 0.00000 0.00004 0.00000 -0.00005 -0.00001 -0.00003 -0.00004 0.00000 -0.00006 -0.00001 -0.00004 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00004 -0.00002 -0.00006 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00003 -0.00003 0.00000 -0.00004 0.00000 -0.00001 -0.00003 0.00004 -0.00004 0.00002 0.00001 0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00002 0.00000 0.00003 -0.00006 0.00002 0.00001 0.00002 -0.00003 0.00000 0.00001 0.00000 0.00001 -0.00002 0.00002 -0.00001 0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="177">-0.00001 0.00008 -0.00010 0.00018 0.00007 0.00004 -0.00004 0.00001 0.00012 -0.00002 0.00007 0.00008 -0.00008 -0.00007 0.00007 0.00000 0.00005 0.00001 -0.00004 -0.00002 -0.00008 -0.00006 0.00002 -0.00009 0.00001 -0.00007 -0.00001 0.00000 0.00003 0.00000 0.00000 -0.00006 -0.00003 -0.00006 -0.00003 -0.00001 -0.00005 0.00001 0.00006 -0.00001 0.00007 -0.00006 0.00002 -0.00013 -0.00005 0.00000 -0.00006 0.00005 -0.00012 0.00012 0.00000 0.00003 0.00012 -0.00010 -0.00009 -0.00012 0.00018 -0.00019 0.00005 0.00015 0.00000 0.00007 -0.00007 0.00010 -0.00031 0.00021 0.00001 0.00004 -0.00028 0.00014 0.00010 -0.00001 0.00008 -0.00011 0.00002 -0.00001 0.00005 -0.00004 -0.00003 -0.00011 -0.00002 0.00006 0.00004 0.00007 -0.00004 0.00005 -0.00001 -0.00005 0.00002 0.00003 0.00004 -0.00004 -0.00001 0.00001 0.00001 -0.00002 -0.00062 -0.00094 -0.00043 -0.00075 0.00054 0.00052 0.00074 0.00036 0.00034 0.00056 0.00134 0.00147 0.00151 0.00164 -0.00005 0.00000 0.00005 -0.00005 -0.00001 -0.00010 -0.00004 -0.00005 -0.00006 0.00002 0.00001 0.00001 -0.00032 -0.00001 0.00000 0.00007 0.00013 0.00001 -0.00009 0.00003 -0.00001 -0.00007 0.00036 0.00025 0.00003 -0.00008 0.00005 -0.00004 0.00012 0.00003 -0.00006 0.00008 -0.00016 -0.00002 0.00013 0.00033 0.00016 0.00002 0.00023 0.00005 -0.00006 0.00014 -0.00003 0.00002 -0.00019 -0.00011 -0.00032 -0.00002 -0.00003 0.00011 0.00010 0.00000 0.00001 0.00021 0.00022 -0.00001 -0.00006 0.00001 -0.00005 0.00011 0.00011 0.00010 0.00010 -0.00011 -0.00011 -0.00005 -0.00006</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="177">0.00006 -0.00003 0.00006 -0.00004 0.00006 0.00005 -0.00010 0.00005 0.00005 0.00007 -0.00003 0.00006 -0.00001 -0.00009 0.00000 -0.00001 0.00003 0.00003 -0.00004 0.00000 -0.00002 -0.00004 -0.00001 -0.00005 -0.00001 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00002 0.00001 -0.00002 -0.00005 0.00000 -0.00001 -0.00007 -0.00004 -0.00006 -0.00003 0.00011 -0.00008 0.00002 0.00003 0.00007 0.00002 -0.00008 0.00007 -0.00006 0.00003 0.00005 0.00010 -0.00006 -0.00006 0.00001 -0.00003 0.00003 0.00005 -0.00002 -0.00002 -0.00011 0.00009 0.00002 -0.00003 -0.00005 0.00008 0.00005 0.00011 -0.00011 0.00000 -0.00004 -0.00001 0.00000 -0.00007 0.00007 -0.00004 0.00010 -0.00006 0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00007 -0.00002 0.00009 -0.00002 0.00001 0.00000 0.00003 0.00000 -0.00002 0.00001 0.00002 -0.00003 -0.00006 0.00042 -0.00144 -0.00096 -0.00041 -0.00037 -0.00039 0.00090 0.00094 0.00092 0.00074 0.00068 -0.00061 -0.00067 0.00019 0.00022 0.00014 -0.00022 0.00010 -0.00025 -0.00002 -0.00001 -0.00001 0.00002 0.00003 0.00003 0.00003 -0.00042 0.00019 -0.00021 -0.00009 -0.00009 -0.00065 -0.00023 0.00013 0.00053 -0.00016 0.00017 0.00033 0.00066 0.00037 0.00001 0.00015 -0.00021 -0.00034 -0.00034 -0.00004 -0.00004 0.00024 0.00034 0.00033 0.00023 0.00034 0.00032 0.00020 0.00031 0.00029 -0.00006 0.00000 0.00000 0.00005 0.00003 0.00001 -0.00003 -0.00005 0.00004 0.00000 -0.00001 -0.00005 0.00002 0.00004 0.00004 0.00006 -0.00005 0.00000 -0.00001 0.00004 0.00002 -0.00003 0.00000 -0.00005</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="177">0.00005 0.00005 -0.00004 0.00014 0.00013 0.00009 -0.00014 0.00006 0.00017 0.00006 0.00004 0.00014 -0.00008 -0.00016 0.00007 -0.00001 0.00008 0.00004 -0.00007 -0.00002 -0.00010 -0.00011 0.00002 -0.00014 -0.00001 -0.00007 -0.00003 0.00001 0.00003 0.00000 0.00002 -0.00006 -0.00005 -0.00011 -0.00003 -0.00002 -0.00012 -0.00003 0.00000 -0.00005 0.00018 -0.00014 0.00004 -0.00010 0.00001 0.00003 -0.00014 0.00012 -0.00018 0.00015 0.00004 0.00013 0.00006 -0.00016 -0.00008 -0.00016 0.00021 -0.00014 0.00003 0.00013 -0.00011 0.00016 -0.00005 0.00007 -0.00036 0.00029 0.00006 0.00015 -0.00038 0.00014 0.00006 -0.00002 0.00008 -0.00018 0.00010 -0.00005 0.00015 -0.00010 -0.00001 -0.00011 -0.00003 0.00005 0.00003 0.00007 -0.00012 0.00004 0.00008 -0.00007 0.00003 0.00004 0.00007 -0.00004 -0.00003 0.00001 0.00004 -0.00005 -0.00068 -0.00052 -0.00187 -0.00171 0.00013 0.00015 0.00035 0.00126 0.00129 0.00149 0.00208 0.00215 0.00090 0.00097 0.00014 0.00022 0.00019 -0.00026 0.00010 -0.00036 -0.00006 -0.00006 -0.00007 0.00004 0.00004 0.00003 -0.00029 -0.00043 0.00019 -0.00014 0.00004 -0.00007 -0.00074 -0.00020 0.00012 0.00046 0.00019 0.00042 0.00035 0.00057 0.00042 -0.00003 0.00027 -0.00018 -0.00040 -0.00027 -0.00020 -0.00006 0.00036 0.00067 0.00048 0.00025 0.00056 0.00037 0.00014 0.00045 0.00026 -0.00004 -0.00019 -0.00011 -0.00027 0.00002 -0.00001 0.00009 0.00005 0.00004 0.00001 0.00020 0.00017 0.00001 -0.00002 0.00005 0.00001 0.00006 0.00011 0.00009 0.00014 -0.00008 -0.00014 -0.00005 -0.00011</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="177">2.61873 2.82108 2.72980 2.64751 2.61072 2.75917 2.60194 2.58541 2.57367 2.58768 2.56955 2.72307 2.71741 2.71679 2.91371 2.08784 2.08162 2.67715 2.67868 2.05356 2.08392 2.08817 2.08930 2.66918 2.07030 2.66876 2.06938 2.08438 2.08094 2.08419 2.06824 2.67378 2.07015 2.67365 2.07008 2.06984 2.08950 2.13362 2.05030 1.94726 2.11056 2.22534 2.08054 1.84277 1.95235 2.03816 2.16978 2.07457 2.01019 2.44708 1.82520 1.96516 1.87067 1.87669 1.92919 1.91571 1.90458 2.20417 1.86432 2.21445 2.08936 2.10191 2.09117 1.94518 2.07392 2.26408 1.91852 1.94362 1.91931 1.90414 1.89080 1.88639 2.09477 2.08391 2.10432 2.09354 2.08415 2.10548 1.92612 1.87791 1.92548 1.91582 1.90285 1.91561 2.23420 2.01794 2.03103 2.09819 2.08916 2.09577 2.09926 2.08783 2.09606 2.08934 2.09706 2.09678 -0.06746 3.03416 2.92062 -0.26094 1.52928 -2.62880 -0.58308 -1.46603 0.65908 2.70479 2.10985 -1.07325 -1.18199 1.91810 0.00243 3.13670 3.11241 -0.00654 -0.02126 -3.14021 1.06033 -3.13290 -1.04357 -2.08985 0.00011 2.08943 3.10661 0.00272 0.00776 -3.13917 0.00278 3.14151 -3.10414 0.01036 -0.01366 3.13330 -3.10601 -0.01332 -0.00517 3.08753 3.11697 -0.00181 0.00770 -3.11108 -3.10247 0.04238 -0.00660 3.13825 -1.10085 1.01150 3.10209 3.09077 -1.08007 1.01052 0.98906 3.10141 -1.09119 3.10519 -0.05667 0.00485 3.12618 -3.11452 0.03214 -0.01448 3.13219 0.00528 3.13443 -3.11581 0.01334 0.01404 -3.13640 -3.13269 0.00006 -0.00577 3.13580 -3.13487 0.00670 -0.00391 3.13771 -3.13662 0.00500</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">0.000064 0.000018 0.005201 0.001351</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">-1.729968e-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="36">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="36">1 1 1 2 2 2 3 3 4 5 5 6 7 7 8 8 8 10 10 11 12 12 12 13 13 14 14 15 15 15 16 17 17 18 18 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="36">6 8 10 4 9 15 6 16 11 9 16 7 9 11 12 20 21 13 14 22 23 24 25 17 26 18 27 28 29 30 31 19 32 19 33 34</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="36">1.3857 1.4928 1.4446 1.4009 1.3815 1.46 1.377 1.3681 1.3618 1.3693 1.3597 1.4409 1.438 1.4377 1.5418 1.1048 1.1015 1.4167 1.4175 1.0867 1.1028 1.1051 1.1056 1.4125 1.0956 1.4123 1.0951 1.103 1.1012 1.1029 1.0945 1.4149 1.0955 1.4149 1.0955 1.0953</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="36">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="60">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="60">6 6 8 4 4 9 6 2 9 1 1 3 6 6 9 1 1 1 12 12 20 2 2 5 1 1 13 4 4 7 8 8 8 23 23 24 10 10 17 10 10 18 2 2 2 28 28 29 3 3 5 13 13 19 14 14 19 17 17 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="60">1 1 1 2 2 2 3 4 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="60">8 10 10 9 15 15 16 11 16 3 7 7 9 11 11 12 20 21 20 21 21 5 7 7 13 14 14 7 22 22 23 24 25 24 25 25 17 26 26 18 27 27 28 29 30 29 30 30 5 31 31 19 32 32 19 33 33 18 34 34</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="60">119.7265 122.2492 117.4738 111.5725 120.9158 127.5101 119.2037 105.5887 111.8608 116.7766 124.3275 118.8571 115.1857 140.1989 104.574 112.5877 107.1779 107.5355 110.5391 109.771 109.1124 126.2979 106.8163 126.8711 119.718 120.4216 119.8176 111.4467 118.8475 129.7056 109.9192 111.3528 109.9904 109.0913 108.3317 108.0836 120.0167 119.4098 120.5634 119.9538 119.4048 120.6408 110.3589 107.6027 110.3237 109.7656 109.0238 109.7523 128.0171 115.6172 116.3652 120.2212 119.698 120.0769 120.275 119.6261 120.097 119.7099 120.1508 120.1393</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="60">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="80">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="80">8 8 10 10 6 6 6 10 10 10 6 6 8 8 9 15 4 4 15 15 4 4 4 9 9 9 16 16 6 6 2 2 16 16 9 9 1 1 3 3 6 6 11 11 6 6 9 9 1 1 1 20 20 20 21 21 21 1 1 14 14 1 1 13 13 10 10 26 26 10 10 27 27 13 13 32 32 14 14 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="80">1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="80">6 6 6 6 8 8 8 8 8 8 10 10 10 10 4 4 9 9 9 9 15 15 15 15 15 15 6 6 16 16 11 11 9 9 16 16 7 7 7 7 9 9 9 9 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="80">3 7 3 7 12 20 21 12 20 21 13 14 13 14 11 11 5 7 5 7 28 29 30 28 29 30 1 7 5 31 7 22 2 7 3 31 9 11 9 11 2 5 2 5 4 22 4 22 23 24 25 23 24 25 23 24 25 17 26 17 26 18 27 18 27 19 32 19 32 19 33 19 33 18 34 18 34 17 34 17</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="80">-3.8262 173.8746 167.4464 -14.8528 87.6137 -150.628 -33.4284 -84.0699 37.6884 154.888 120.7663 -61.6159 -67.7746 109.8432 0.1311 179.7066 178.3173 -0.3597 -1.2236 -179.9006 60.7557 -179.4982 -59.7885 -119.7419 0.0042 119.7138 178.0126 0.1805 0.4334 -179.8531 0.1567 179.9994 -177.8116 0.6053 -0.7899 179.4984 -177.9725 -0.7868 -0.3162 176.8695 178.5649 -0.1023 0.4258 -178.2413 -177.7356 2.4435 -0.3668 179.8122 -63.0947 57.9158 177.7089 177.0736 -61.9158 57.8773 56.661 177.6716 -62.5353 177.9165 -3.2356 0.2841 179.1321 -178.4498 1.8424 -0.8343 179.4579 0.3004 179.589 -178.5341 0.7545 0.8035 -179.7014 -179.4923 0.0027 -0.3339 179.6614 -179.6198 0.3755 -0.2193 179.7854 -179.7119</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="80">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="N"
                                 id="a1"
                                 x3="-0.95143"
                                 y3="-1.203346"
                                 z3="-0.523054">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="2.907664"
                                 y3="1.467407"
                                 z3="0.169808">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="1.145155"
                                 y3="-2.233133"
                                 z3="-0.120709">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="1.846418"
                                 y3="2.326861"
                                 z3="0.014293">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="3.238741"
                                 y3="-1.010912"
                                 z3="0.199224">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.400437"
                                 y3="-1.078646"
                                 z3="-0.220984">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.058619"
                                 y3="0.182219"
                                 z3="-0.102534">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.591389"
                                 y3="-2.554115"
                                 z3="-0.615127">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.488576"
                                 y3="0.142875"
                                 z3="0.103812">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.862764"
                                 y3="-0.096943"
                                 z3="-0.290981">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.7320"
                                 y3="1.580084"
                                 z3="-0.153285">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.968706"
                                 y3="-3.115568"
                                 z3="0.751548">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.557683"
                                 y3="0.429896"
                                 z3="-1.391212">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.059065"
                                 y3="0.417184"
                                 z3="1.001727">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.273902"
                                 y3="1.966499"
                                 z3="0.37269">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.504706"
                                 y3="-2.138817"
                                 z3="0.071701">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.45476"
                                 y3="1.48144"
                                 z3="-1.187472">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.957361"
                                 y3="1.470462"
                                 z3="1.18511">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.655397"
                                 y3="2.001992"
                                 z3="0.095124">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.489557"
                                 y3="-2.453606"
                                 z3="-1.264209">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.87978"
                                 y3="-3.242807"
                                 z3="-1.132664">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.244027"
                                 y3="2.018714"
                                 z3="-0.303819">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.07691"
                                 y3="-3.258505"
                                 z3="1.379446">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.656514"
                                 y3="-2.458144"
                                 z3="1.295113">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.452144"
                                 y3="-4.094467"
                                 z3="0.652562">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.391534"
                                 y3="0.027868"
                                 z3="-2.390133">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.510403"
                                 y3="0.003816"
                                 z3="1.847455">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.332396"
                                 y3="2.580257"
                                 z3="1.29075">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.974471"
                                 y3="1.113615"
                                 z3="0.46716">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.589704"
                                 y3="2.594429"
                                 z3="-0.481322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.040662"
                                 y3="-3.101268"
                                 z3="0.13526">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.997733"
                                 y3="1.898907"
                                 z3="-2.035458">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-3.114389"
                                 y3="1.878626"
                                 z3="2.18366">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-4.354903"
                                 y3="2.822926"
                                 z3="0.245717">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                           <bond atomRefs2="a16 a31" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a32" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a33" order="S"/>
                           <bond atomRefs2="a19 a34" order="S"/>
                        </bondArray>
                        <formula concise="C14H15N5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">238.18329999999986</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H15N5/c1-3-19(11-7-5-4-6-8-11)14-12-9-17-18(2)13(12)15-10-16-14/h4-10H,3H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,15,8,19,17,18,13,14,11,16,10,7,9,6,5,3,4,2,1/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2,17.2/rA:34NNN2N2N2C3C3CC3C3C3CC3C3CC3C3C3C3HHHHHHHHHHHHHHH/rB:;;s2;;s1s3;s6;s1;s2s5s7;s1;s4s7;s8;s10;s10;s2;s3s5;s13;s14;s17s18;s8;s8;s11;s12;s12;s12;s13;s14;s15;s15;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="595">0.000000 4.744005 0.000000 2.370234 4.109116 0.000000 4.536415 1.374441 4.615576 0.000000 4.256319 2.500508 2.445257 3.621256 0.000000 1.390806 3.594620 1.377498 3.707249 2.870040 0.000000 2.477282 2.268225 2.416970 2.287742 2.503508 1.427240 0.000000 1.497532 6.085248 2.799313 6.003217 5.135640 2.509926 3.843542 0.000000 3.746854 1.390818 2.738723 2.278196 1.379520 2.440887 1.445304 4.943353 0.000000 1.452073 5.041478 3.693220 4.441402 5.205861 2.467938 2.940735 2.493273 4.375790 0.000000 3.273858 2.202408 3.835672 1.351919 3.622330 2.680180 1.436413 4.764770 2.284125 3.092601 0.000000 2.513176 6.717222 3.351963 6.687208 5.643770 3.272263 4.557362 1.524926 5.559170 3.195338 5.491965 0.000000 2.449740 5.777822 4.734650 4.997002 6.180934 3.520739 3.847035 3.231154 5.270883 1.403916 3.698298 4.184331 0.000000 2.485544 5.144264 4.307095 4.458104 5.545288 3.127568 3.315804 3.414902 4.643548 1.404975 3.236732 3.542752 2.444369 0.000000 6.176922 1.468625 5.260172 2.480118 3.156996 4.962770 3.707767 7.470835 2.566182 6.508220 3.601532 8.058604 7.221015 6.550003 0.000000 3.629561 3.629993 1.376334 4.514302 1.351754 2.374358 2.740207 4.173991 2.281975 4.834830 4.125934 4.629001 5.862268 5.312824 4.480432 0.000000 3.730441 6.505601 6.007933 5.501042 7.275830 4.727651 4.820338 4.481678 6.227553 2.414423 4.313726 5.205827 1.397141 2.805922 7.899469 7.085691 0.000000 3.753776 5.952257 5.679121 5.018020 6.746915 4.444081 4.409727 4.615621 5.708758 2.415315 3.926156 4.711378 2.807126 1.396410 7.293644 6.640840 2.424185 0.000000 4.238841 6.585220 6.405323 5.511991 7.524465 5.102945 5.056935 5.051999 6.419096 2.787138 4.414631 5.428189 2.426037 2.425247 7.934235 7.422514 1.398672 1.399231 0.000000 2.116198 6.823543 3.816717 6.579370 6.085754 3.366140 4.570188 1.112706 5.778841 2.625624 5.280458 2.184664 2.887101 3.682557 8.243855 5.179422 4.052418 4.649335 4.802012 0.000000 2.129826 6.182821 2.478680 6.306256 4.870061 2.674642 4.068091 1.117376 4.933309 3.401639 5.178542 2.179955 4.046103 4.397940 7.480869 3.758196 5.380710 5.648303 6.059656 1.797644 0.000000 3.306078 3.234412 4.476780 2.136846 4.643421 3.164780 2.260557 4.777349 3.339469 2.663922 1.080595 5.518077 3.009945 2.750220 4.568596 4.998161 3.373175 3.143194 3.434659 5.095724 5.364212 0.000000 2.803378 6.298754 2.870440 6.450256 5.006939 3.081512 4.312230 2.176965 5.090120 3.661061 5.388262 1.099994 4.844950 3.823348 7.546218 3.973899 5.891546 5.092837 5.997575 3.103602 2.519882 5.601439 0.000000 2.790620 6.901908 4.062988 6.694264 6.168426 3.680559 4.767300 2.189228 5.886973 2.953135 5.466916 1.095787 3.945489 2.951361 8.273995 5.313840 4.724484 3.941644 4.725522 2.564766 3.109113 5.330941 1.772805 0.000000 3.463062 7.739188 4.123478 7.753611 6.488451 4.242108 5.584413 2.172699 6.531991 4.149439 6.556576 1.096245 4.965683 4.542183 9.058329 5.360255 5.956652 5.613135 6.239020 2.523457 2.526793 6.569736 1.765917 1.769800 0.000000 2.660032 6.058636 4.771853 5.387659 6.283616 3.704684 4.142522 3.233808 5.481648 2.168321 4.143589 4.464318 1.089530 3.430279 7.471246 5.893074 2.165575 3.896614 3.416287 2.726725 3.816273 3.595547 5.170900 4.453258 5.123994 0.000000 2.718272 4.947314 3.991190 4.474960 5.128421 3.016865 3.230195 3.551602 4.364798 2.169613 3.393516 3.337905 3.430350 1.089568 6.283728 4.885210 3.895469 2.164125 3.415314 4.084130 4.451893 3.208037 3.324107 2.771263 4.371564 4.328293 0.000000 6.747174 2.127159 5.943016 2.806000 3.909476 5.579714 4.290623 8.067551 3.278616 6.931759 4.006050 8.510996 7.700010 6.753754 1.105873 5.205400 8.245531 7.374508 8.097453 8.854752 8.182163 4.878691 7.959874 8.615705 9.538826 8.079284 6.409857 0.000000 6.439343 2.117848 5.119568 3.385524 2.756477 5.118724 4.065212 7.598296 2.693331 6.984842 4.312900 8.134775 7.788091 7.088117 1.107760 4.102980 8.597967 7.972249 8.683447 8.451888 7.470616 5.352227 7.521098 8.466103 9.072657 7.975023 6.722385 1.800444 0.000000 6.717812 2.126830 5.941407 2.800508 3.909824 5.577563 4.293111 8.045578 3.281347 6.993858 4.002297 8.782754 7.523180 7.151640 1.106058 5.201603 8.151736 7.810153 8.286432 8.729920 8.025760 4.871130 8.356423 9.010654 9.778274 7.679094 7.024655 1.790711 1.800132 0.000000 4.469036 4.570741 2.100506 5.559266 2.100694 3.344951 3.842698 4.724230 3.290935 5.766389 5.227641 5.047156 6.792695 6.255996 5.221065 1.103449 8.058619 7.614406 8.419150 5.741193 4.122806 6.098868 4.304314 5.849503 5.605797 6.758539 5.769346 5.939988 4.649195 5.934700 0.000000 4.603401 7.261811 6.869448 6.207957 8.113409 5.612668 5.678900 5.257113 7.052115 3.403632 5.100451 6.085172 2.155641 3.895950 8.615317 7.938832 1.090036 3.411451 2.160370 4.670523 6.080616 4.135606 6.840444 5.645836 6.747950 2.491276 4.985498 8.995496 9.347739 8.754608 8.902403 0.000000 4.637159 6.363161 6.352983 5.432925 7.256010 5.184763 5.051581 5.459114 6.223489 3.404891 4.510560 5.320292 3.897236 2.155571 7.607508 7.223188 3.411472 1.090118 2.160993 5.571934 6.497735 3.800810 5.584639 4.450476 6.201667 4.986723 2.490124 7.532873 8.304292 8.183370 8.178016 4.310646 0.000000 5.327805 7.388374 7.479882 6.225433 8.506698 6.168738 6.033310 6.106606 7.350919 3.876137 5.251708 6.419931 3.411177 3.410281 8.672132 8.467787 2.159600 2.159801 1.088999 5.796653 7.125274 4.224695 7.001027 5.645835 7.185843 4.314496 4.313250 8.753293 9.487255 8.977015 9.476426 2.486994 2.487207 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5863228 0.3049155 0.2203608</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="62">-9.98989 -9.97199 -9.95828 -9.95698 -9.93538 -9.93536 -9.92621 -9.91989 -9.91982 -9.91949 -9.91941 -9.91848 -9.91738 -9.88323 -0.97444 -0.90827 -0.87525 -0.80852 -0.78863 -0.77026 -0.72530 -0.70002 -0.69761 -0.67686 -0.64691 -0.60988 -0.58828 -0.57113 -0.56522 -0.55717 -0.51938 -0.50282 -0.47644 -0.46646 -0.45355 -0.43402 -0.42955 -0.42713 -0.40965 -0.40137 -0.39617 -0.39410 -0.38735 -0.38416 -0.37772 -0.36347 -0.35517 -0.34278 -0.33702 -0.33285 -0.32372 -0.32084 -0.30501 -0.29882 -0.24930 -0.24710 -0.24601 -0.23949 -0.22770 -0.22166 -0.19981 -0.18821</array>
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                               id="mol.l202.orient"
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                                 y3="-2.189357"
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                                 x3="1.935648"
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.393626"
                                 y3="-1.029752"
                                 z3="-0.169227">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.072996"
                                 y3="0.236115"
                                 z3="-0.058487">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.541299"
                                 y3="-2.52715"
                                 z3="-0.632064">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.495364"
                                 y3="0.15233"
                                 z3="0.135928">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.891079"
                                 y3="-0.071481"
                                 z3="-0.241673">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.799028"
                                 y3="1.646067"
                                 z3="-0.122466">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.936771"
                                 y3="-3.235859"
                                 z3="0.678884">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.672818"
                                 y3="0.35162"
                                 z3="-1.344769">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.057916"
                                 y3="0.551411"
                                 z3="1.0207">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.350871"
                                 y3="1.884528"
                                 z3="0.366254">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.485114"
                                 y3="-2.107886"
                                 z3="0.094181">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.61121"
                                 y3="1.395535"
                                 z3="-1.186848">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.98912"
                                 y3="1.602537"
                                 z3="1.170802">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.769925"
                                 y3="2.026467"
                                 z3="0.069646">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.423261"
                                 y3="-2.399893"
                                 z3="-1.285227">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.782068"
                                 y3="-3.122748"
                                 z3="-1.16323">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.145899"
                                 y3="2.163996"
                                 z3="-0.263187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.0411"
                                 y3="-3.404538"
                                 z3="1.299788">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.668106"
                                 y3="-2.639474"
                                 z3="1.253906">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.394443"
                                 y3="-4.217044"
                                 z3="0.454914">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.528311"
                                 y3="-0.124635"
                                 z3="-2.320757">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.456438"
                                 y3="0.212974"
                                 z3="1.870935">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.443566"
                                 y3="2.498338"
                                 z3="1.277986">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.97486"
                                 y3="0.982059"
                                 z3="0.459881">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.682179"
                                 y3="2.478312"
                                 z3="-0.50211">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.014087"
                                 y3="-3.064622"
                                 z3="0.145892">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.208176"
                                 y3="1.723129"
                                 z3="-2.045006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-3.110179"
                                 y3="2.083389"
                                 z3="2.14761">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-4.493987"
                                 y3="2.839563"
                                 z3="0.18943">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a16 a31" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a32" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a33" order="S"/>
                           <bond atomRefs2="a19 a34" order="S"/>
                        </bondArray>
                        <formula concise="C14H15N5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">238.18329999999986</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H15N5/c1-3-19(11-7-5-4-6-8-11)14-12-9-17-18(2)13(12)15-10-16-14/h4-10H,3H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,15,8,19,17,18,13,14,11,16,10,7,9,6,5,3,4,2,1/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2,17.2/rA:34NNN2N2N2C3C3CC3C3C3CC3C3CC3C3C3C3HHHHHHHHHHHHHHH/rB:;;s2;;s1s3;s6;s1;s2s5s7;s1;s4s7;s8;s10;s10;s2;s3s5;s13;s14;s17s18;s8;s8;s11;s12;s12;s12;s13;s14;s15;s15;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="595">0.000000 4.762553 0.000000 2.352784 4.085257 0.000000 4.605248 1.400925 4.642336 0.000000 4.262180 2.454200 2.451946 3.621904 0.000000 1.385746 3.592115 1.376965 3.748582 2.880387 0.000000 2.499705 2.264033 2.426398 2.313773 2.511167 1.440912 0.000000 1.492822 6.068119 2.748428 6.051105 5.101442 2.490051 3.846967 0.000000 3.743402 1.381462 2.719115 2.300909 1.369309 2.430585 1.438037 4.905514 0.000000 1.444570 5.110328 3.694186 4.553245 5.239784 2.478590 2.985618 2.510988 4.408351 0.000000 3.334510 2.200588 3.849981 1.361841 3.613196 2.706759 1.437747 4.811711 2.274988 3.193879 0.000000 2.524660 6.801435 3.332247 6.853889 5.667490 3.319179 4.653710 1.541834 5.605216 3.295876 5.653314 0.000000 2.474417 5.947820 4.744100 5.218858 6.269135 3.562747 3.962194 3.174208 5.379803 1.416669 3.901709 4.184130 0.000000 2.483942 5.174365 4.349872 4.504135 5.580544 3.150564 3.326659 3.532146 4.655582 1.417538 3.266072 3.804593 2.452237 0.000000 6.178992 1.460043 5.212145 2.489195 3.081672 4.943638 3.693527 7.428136 2.548817 6.569436 3.593230 8.114835 7.389832 6.578605 0.000000 3.610009 3.590913 1.368111 4.523309 1.359728 2.367716 2.740753 4.112811 2.260625 4.838472 4.120920 4.600790 5.892708 5.345036 4.415252 0.000000 3.768166 6.722037 6.045775 5.762822 7.396605 4.791271 4.955727 4.469873 6.370678 2.450375 4.543773 5.266356 1.412543 2.828168 8.126867 7.147038 0.000000 3.773950 6.041066 5.740391 5.115758 6.818591 4.490834 4.458592 4.732951 5.766596 2.450126 4.003062 4.975892 2.827179 1.412282 7.389336 6.700268 2.447113 0.000000 4.277577 6.764660 6.467390 5.716771 7.638608 5.170367 5.164848 5.118066 6.539926 2.833438 4.588785 5.605685 2.451393 2.451790 8.127451 7.497932 1.414936 1.414892 0.000000 2.103192 6.786347 3.756550 6.601494 6.034867 3.325296 4.547223 1.104841 5.720699 2.606477 5.301411 2.189348 2.763448 3.763106 8.183674 5.106875 3.978212 4.729876 4.820980 0.000000 2.105397 6.065596 2.384499 6.252639 4.765620 2.598255 3.992954 1.101502 4.812017 3.374819 5.130756 2.177044 3.959687 4.460580 7.332067 3.644928 5.330992 5.713764 6.079612 1.797475 0.000000 3.435622 3.227265 4.540316 2.112729 4.657156 3.240361 2.290050 4.908163 3.344004 2.836103 1.086711 5.766555 3.292393 2.811513 4.549202 5.029803 3.667705 3.233492 3.641876 5.201925 5.400412 0.000000 2.808242 6.393829 2.851523 6.630323 5.037112 3.139435 4.423649 2.179923 5.149025 3.769329 5.560350 1.102815 4.874927 4.094061 7.610457 3.945754 5.985777 5.374219 6.201255 3.098707 2.492581 5.852594 0.000000 2.791107 7.045266 4.055853 6.921849 6.226115 3.740416 4.897676 2.199817 5.975405 3.071663 5.681662 1.105069 3.962294 3.257063 8.397652 5.308787 4.809160 4.254952 4.938368 2.562137 3.103746 5.633509 1.798494 0.000000 3.472322 7.806724 4.104171 7.904008 6.503333 4.280386 5.667216 2.182915 6.565317 4.233710 6.701320 1.105599 4.918235 4.813681 9.095950 5.328109 5.973018 5.893527 6.404828 2.516139 2.532908 6.803623 1.790395 1.789416 0.000000 2.688295 6.243269 4.757675 5.631479 6.370226 3.739791 4.268187 3.098056 5.599047 2.175196 4.363377 4.362050 1.095560 3.441459 7.653752 5.907591 2.183881 3.922557 3.447154 2.502030 3.657583 3.891955 5.106653 4.372890 4.946724 0.000000 2.702685 4.894293 4.039484 4.428637 5.125437 3.021484 3.181390 3.712208 4.316326 2.175533 3.333846 3.680510 3.440866 1.095087 6.227600 4.907044 3.923204 2.184075 3.447553 4.209891 4.559383 3.174662 3.685799 3.159956 4.744474 4.339720 0.000000 6.747354 2.113971 5.900299 2.805578 3.834351 5.562721 4.273706 8.045025 3.256308 7.002933 3.996284 8.599340 7.882269 6.791611 1.103001 5.143368 8.495351 7.487240 8.315298 8.815670 8.053782 4.852853 8.057666 8.773458 9.619364 8.272727 6.354882 0.000000 6.376389 2.077672 5.012839 3.373928 2.631958 5.042902 4.006205 7.481124 2.634634 6.981636 4.268208 8.099965 7.882968 7.068232 1.101171 3.985014 8.752329 8.019687 8.815573 8.319567 7.254388 5.304900 7.492626 8.494758 9.018720 8.078013 6.629039 1.802962 0.000000 6.724383 2.113459 5.878848 2.798486 3.822701 5.550587 4.272055 7.987692 3.255679 7.055282 3.989439 8.823662 7.702524 7.173617 1.102905 5.120144 8.391756 7.900281 8.483462 8.654331 7.852831 4.844194 8.403017 9.126994 9.788885 7.878705 6.960296 1.796129 1.802737 0.000000 4.441536 4.514117 2.089097 5.553077 2.090083 3.332689 3.834641 4.652487 3.258520 5.759319 5.212398 4.982409 6.799535 6.290166 5.131241 1.094455 8.097145 7.672765 8.482207 5.661689 4.015965 6.123014 4.229842 5.804806 5.538571 6.741369 5.805515 5.854193 4.507643 5.824651 0.000000 4.646574 7.520796 6.902559 6.516761 8.251306 5.680975 5.835087 5.212821 7.222280 3.441158 5.364158 6.096755 2.174556 3.923658 8.893678 8.003307 1.095501 3.441230 2.180786 4.556588 5.999855 4.457728 6.892822 5.682159 6.695139 2.512412 5.018687 9.300315 9.547344 9.054791 8.937767 0.000000 4.654592 6.419485 6.423418 5.481899 7.317237 5.228387 5.077227 5.607587 6.260828 3.440689 4.541629 5.641670 3.922629 2.173509 7.673334 7.286334 3.441335 1.095457 2.180926 5.688237 6.594363 3.821701 5.925980 4.826962 6.562998 5.017992 2.511943 7.614952 8.332419 8.240014 8.247153 4.348955 0.000000 5.372879 7.591470 7.551122 6.448014 8.635693 6.244116 6.150666 6.180196 7.488331 3.928760 5.434861 6.609816 3.443876 3.443993 8.898026 8.555359 2.181434 2.181272 1.095325 5.823609 7.152424 4.423474 7.221089 5.872545 7.367107 4.353319 4.353519 9.010063 9.653109 9.209275 9.551569 2.514124 2.514198 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5852837 0.2962356 0.2144876</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= 214 214 214 214 215 MxSgAt= 34 MxSgA2= 34.</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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= 10440 NPrTT= 53745 LenC2= 9461 LenP2D= 31079.</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= 220 RedAO= T EigKep= 9.32D-04 NBF= 220</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220</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= 214 214 214 214 214 MxSgAt= 34 MxSgA2= 34.</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">-814.885410758712</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-814.929079146223</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.043668387510</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-815.094720771560</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.165641625337</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-815.114432607311</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.019711835751</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-815.144838085544</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.030405478233</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-815.147167740481</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002329654937</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-815.147352335347</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000184594866</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-815.147383370089</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000031034741</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-815.147393049772</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009679683</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-815.147485519063</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000092469291</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-815.147485849510</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000330447</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-815.147485836495</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000013015</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-815.147485961467</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000124972</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-815.147485980873</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000019407</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-815.147485982222</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001348</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-815.147485982305</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000083</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-815.147485982349</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000044</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">-815.147485982</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">8.114270171082e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.665846515955e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.654181422790e+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=301063483.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      166458 IEndB=      166458 NGot=   939524096 MDV=   643857434</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   643857434 LenY=   643808593</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=  24310 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">-1.18793002e+00 2.67657347e-01 4.54112999e-02</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="34">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="34">7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001452142 -0.002814972 0.007892323</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012340587 -0.018831084 0.001678599</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000535602 -0.001572792 -0.000618635</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005901408 0.025020912 -0.001227812</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006971110 0.014089527 0.000509131</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001129455 -0.010253222 -0.005026868</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008625939 0.007349412 0.001934158</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006877151 -0.003095912 -0.014349605</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006630102 -0.012152674 0.000167203</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011093732 -0.011522445 -0.007205983</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003502192 -0.012411703 -0.000179735</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002173675 -0.003297042 0.007407344</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000317040 -0.002867442 -0.002929225</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003611843 -0.004623493 0.003242078</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002245930 0.001678868 0.000136520</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008815488 -0.003461086 -0.000356859</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006908513 0.004283176 -0.009930750</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002027632 0.004801894 0.010666756</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007077054 0.008621613 0.002009194</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003368644 0.001419210 0.003011859</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003905995 0.006880180 0.005294237</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000362669 0.007288528 0.000028727</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003503157 0.000096571 -0.000352030</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004661037 0.004161727 0.001313450</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003214920 -0.005087099 -0.002099841</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001999104 -0.002034664 -0.002479465</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002322207 -0.002068318 0.001880960</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001759372 -0.001215516 -0.000907045</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006334601 0.000687073 -0.000862982</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002053242 -0.001295907 0.000479498</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002096407 0.005748560 -0.000167406</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001856511 0.001741952 -0.002870482</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000567574 0.001376801 0.003336327</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002733791 0.003359369 0.000576361</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.025020912</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.006084808</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">-815.153093108672</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-815.153112240202</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000019131530</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-815.153111987928</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000252273</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-815.153112342493</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000354564</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-815.153112365027</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000022534</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-815.153112374404</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000009378</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-815.153112374755</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000350</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-815.153112374763</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000008</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-815.153112374780</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000017</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">-815.153112375</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">8.112051490153e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.648437695426e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.645593684750e+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=301063483.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      166458 IEndB=      166458 NGot=   939524096 MDV=   643857434</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   643857434 LenY=   643808593</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=  24310 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="220">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="220">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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="220">-14.072230 -14.043250 -14.028383 -13.997510 -13.991757 -9.993826 -9.971098 -9.960940 -9.958442 -9.934581 -9.931236 -9.928405 -9.923613 -9.923215 -9.922839 -9.922068 -9.921833 -9.920804 -9.885703 -0.967054 -0.911708 -0.877850 -0.810341 -0.784339 -0.770085 -0.725848 -0.699411 -0.692488 -0.676196 -0.644696 -0.611015 -0.588147 -0.571022 -0.565137 -0.555337 -0.517502 -0.501236 -0.476289 -0.466145 -0.453774 -0.432542 -0.429917 -0.425012 -0.410178 -0.400367 -0.394498 -0.391456 -0.386337 -0.384331 -0.380904 -0.360850 -0.352298 -0.341568 -0.335461 -0.331158 -0.324114 -0.320559 -0.308379 -0.299499 -0.251786 -0.250544 -0.243867 -0.239305 -0.232971 -0.219952 -0.203816 -0.188262 -0.072076 -0.055866 -0.049720 -0.031532 -0.000195 0.073198 0.077402 0.085499 0.094664 0.096299 0.101204 0.105732 0.112065 0.118152 0.124385 0.127579 0.130970 0.134437 0.141200 0.146298 0.155646 0.157727 0.165328 0.169093 0.170805 0.175071 0.180640 0.188752 0.200187 0.205888 0.211900 0.214893 0.227179 0.229234 0.242076 0.243460 0.248398 0.253696 0.263356 0.271827 0.279190 0.283199 0.288488 0.289501 0.291444 0.296528 0.305644 0.315833 0.318471 0.330914 0.336709 0.337903 0.338991 0.350893 0.360372 0.363299 0.373901 0.382662 0.389553 0.394852 0.401912 0.411865 0.418218 0.430919 0.433001 0.433928 0.439869 0.451458 0.465300 0.467911 0.481748 0.489787 0.491937 0.517922 0.530426 0.537575 0.552597 0.566503 0.577443 0.585324 0.589268 0.604119 0.611650 0.616843 0.629671 0.633705 0.651186 0.671069 0.673606 0.695202 0.713274 0.721857 0.726173 0.738960 0.765505 0.788206 0.811089 0.845675 0.864478 0.885777 0.889154 0.902206 0.911759 0.917668 0.952472 0.960083 0.988776 1.002324 1.014504 1.033140 1.041144 1.054851 1.064902 1.077537 1.093336 1.099516 1.107722 1.121810 1.125884 1.157500 1.169063 1.181604 1.209757 1.227443 1.239057 1.255651 1.326810 1.363721 1.381988 1.447393 1.474296 1.489911 1.517033 1.606396 22.292088 22.369297 22.487772 22.518418 22.539857 22.546793 22.551924 22.579564 22.616328 22.625208 22.647202 22.660090 22.730272 22.756970 31.454365 31.504442 31.534628 31.546640 31.597781</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="220">22.045303 22.045233 22.048518 22.046090 22.045450 15.956485 15.953085 15.956097 15.956089 15.958613 15.956901 15.953567 15.955505 15.954918 15.955806 15.954410 15.956313 15.952019 15.956958 1.885734 1.835207 1.880158 1.971259 1.619842 1.893293 1.839435 1.568094 1.613248 1.687568 1.637561 1.751397 1.560860 1.531550 1.597471 1.524543 1.460764 1.333778 1.570914 1.446018 1.501924 1.310248 1.332828 1.277424 1.256898 1.444150 1.338602 1.177226 1.180326 1.398708 1.257580 1.226487 1.246558 1.095329 1.253655 1.282493 1.278459 1.350362 1.137092 1.340762 1.341310 1.955861 1.175457 1.426966 1.976244 1.552583 1.883768 1.787221 1.722124 1.412440 1.603686 1.868562 1.896671 1.652903 1.360533 1.754536 1.541888 1.229004 1.791696 1.484737 1.619956 1.212603 1.205840 1.669786 1.222365 1.200124 1.312932 1.492967 1.536827 1.764816 1.286384 1.084568 1.194159 0.937037 1.541189 1.104988 1.384853 1.524190 1.170482 1.221934 1.434797 1.444058 1.471532 1.171547 1.776198 1.835195 1.547218 1.277807 1.440563 1.567299 1.659829 1.633385 1.906863 1.374860 1.457726 1.944457 2.010280 1.872109 1.526602 2.147802 1.893549 1.681187 1.603783 1.627856 1.759980 1.909368 1.572675 2.234833 2.044635 2.398798 1.864777 2.014639 1.886285 2.249675 2.177844 2.584884 1.962998 2.197671 1.974553 2.677889 2.223508 2.138589 2.193487 1.821663 2.727791 2.003335 2.076537 2.279906 3.010064 2.769006 2.224876 2.387196 2.432439 2.142541 1.967034 2.144533 2.505028 2.812530 2.313751 2.134621 2.193626 2.383202 2.310166 2.312895 2.361930 2.780845 2.624496 2.849051 2.886684 2.864022 2.805478 2.899244 2.984239 2.810895 2.675493 2.959555 2.803690 2.906345 2.942106 2.670344 2.537534 2.801912 2.698252 2.630173 2.608083 2.596336 2.599774 2.621060 2.822232 2.717084 2.751172 2.914778 2.775656 2.904013 2.988133 3.791024 3.033646 3.645016 4.003863 3.257648 3.758182 4.381812 57.408268 57.410782 57.398045 57.405662 57.408161 57.405298 57.393212 57.407438 57.388863 57.401003 57.386278 57.396963 57.391406 57.382169 80.090453 80.050151 80.069129 80.069394 80.070743</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">8.112051490153D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT2935S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sun Dec  3 06:33:56 2017</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="34">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="34">N N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="34">-0.237720 -0.152119 -0.108615 -0.022027 -0.036317 0.192048 0.008775 -0.357342 0.103273 0.373013 -0.376272 -0.689581 -0.381986 -0.344776 -0.609222 -0.382770 -0.207046 -0.223366 -0.243561 0.217648 0.252781 0.283583 0.254215 0.228822 0.221862 0.263279 0.273525 0.244378 0.260248 0.245324 0.239322 0.235802 0.237009 0.237811</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="62">-9.99383 -9.97110 -9.96094 -9.95844 -9.93458 -9.93124 -9.92841 -9.92361 -9.92321 -9.92284 -9.92207 -9.92183 -9.92080 -9.88570 -0.96705 -0.91171 -0.87785 -0.81034 -0.78434 -0.77008 -0.72585 -0.69941 -0.69249 -0.67620 -0.64470 -0.61102 -0.58815 -0.57102 -0.56514 -0.55534 -0.51750 -0.50124 -0.47629 -0.46615 -0.45377 -0.43254 -0.42992 -0.42501 -0.41018 -0.40037 -0.39450 -0.39146 -0.38634 -0.38433 -0.38090 -0.36085 -0.35230 -0.34157 -0.33546 -0.33116 -0.32411 -0.32056 -0.30838 -0.29950 -0.25179 -0.25054 -0.24387 -0.23931 -0.23297 -0.21995 -0.20382 -0.18826</array>
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="220">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</array>
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                     </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="34">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="34">N N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="34">-0.245500 -0.168544 -0.112318 -0.028439 -0.046913 0.194457 0.025639 -0.350532 0.125260 0.399949 -0.375016 -0.673889 -0.375606 -0.354227 -0.612825 -0.388605 -0.208008 -0.217225 -0.241161 0.217538 0.255356 0.280607 0.252839 0.219395 0.216522 0.251555 0.267727 0.243069 0.262613 0.244020 0.242679 0.231356 0.233911 0.234316</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.20159636e+00 1.70091697e-01 -5.36084103e-02</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">
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                     <scalar dataType="xsd:double" dictRef="x:dipole">3.0876</scalar>
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            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
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                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-815.1531124</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">5.644E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">3.432E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">4.258583,-4.5195232,0.2609401,0.6489056,2.2865901,1.913446</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C14H15N5)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-1.2015964 0.1700917 -0.0536084</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
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               <atomArray>
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                        x3="-0.96577662"
                        y3="-1.16960206"
                        z3="-0.39891942">
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000055662 -0.000111873 0.000021148</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000001336 0.000124383 -0.000012305</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000026600 0.000019092 -0.000015443</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000063910 -0.000040215 -0.000044756</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000009365 0.000008979 0.000068452</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000040878 -0.000144236 0.000001905</array>
                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000054379 0.000048589 0.000000408</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000001949 -0.000005567 -0.000028223</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000025182 0.000004305 0.000007285</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000020424 -0.000018013 0.000010574</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000021873 -0.000025650 -0.000000878</array>
                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000034958 -0.000032346 0.000003988</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000008873 -0.000002723 0.000011332</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000040323 -0.000023307 0.000007574</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000029380 0.000026821 -0.000003298</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000021112 0.000005041 -0.000009495</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000019782 -0.000028153 -0.000014295</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000006238 0.000004995 -0.000011870</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000016001 -0.000011274 0.000010471</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000012489 0.000015182 -0.000004186</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000003784 0.000010662 0.000001524</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000001290 -0.000009416 0.000001856</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000006484 0.000006481 -0.000006239</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000004764 -0.000008661 0.000011249</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000009123 -0.000012069 0.000009479</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000001134 -0.000002578 -0.000018545</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">0.000002389 -0.000013909 -0.000003964</array>
                     </property>
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                        id="a2"
                        x3="2.96905674"
                        y3="1.44909815"
                        z3="0.18537791"/>
                  <atom elementType="N"
                        id="a3"
                        x3="1.13194914"
                        y3="-2.18935737"
                        z3="-0.09031109"/>
                  <atom elementType="N"
                        id="a4"
                        x3="1.93564797"
                        y3="2.38140504"
                        z3="0.02581084"/>
                  <atom elementType="N"
                        id="a5"
                        x3="3.24653971"
                        y3="-0.98903339"
                        z3="0.22555273"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.39362579"
                        y3="-1.02975197"
                        z3="-0.16922702"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.07299556"
                        y3="0.2361151"
                        z3="-0.05848719"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.54129912"
                        y3="-2.52714959"
                        z3="-0.63206404"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.495364"
                        y3="0.15233019"
                        z3="0.13592778"/>
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                        id="a10"
                        x3="-1.89107937"
                        y3="-0.07148116"
                        z3="-0.24167315"/>
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                        id="a11"
                        x3="0.79902833"
                        y3="1.6460672"
                        z3="-0.12246579"/>
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                        id="a12"
                        x3="-1.93677116"
                        y3="-3.23585898"
                        z3="0.67888444"/>
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                        x3="-2.67281803"
                        y3="0.3516197"
                        z3="-1.34476916"/>
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                        x3="-2.05791553"
                        y3="0.5514106"
                        z3="1.02069967"/>
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                        id="a15"
                        x3="4.35087117"
                        y3="1.8845282"
                        z3="0.36625404"/>
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                        id="a16"
                        x3="2.48511354"
                        y3="-2.10788614"
                        z3="0.09418059"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.61120972"
                        y3="1.39553478"
                        z3="-1.18684795"/>
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                        id="a18"
                        x3="-2.98911993"
                        y3="1.60253737"
                        z3="1.17080235"/>
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                        id="a19"
                        x3="-3.76992499"
                        y3="2.02646734"
                        z3="0.06964564"/>
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                        id="a20"
                        x3="-2.42326086"
                        y3="-2.39989307"
                        z3="-1.28522698"/>
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                        id="a21"
                        x3="-0.78206835"
                        y3="-3.12274782"
                        z3="-1.16323003"/>
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                        id="a22"
                        x3="-0.14589869"
                        y3="2.16399618"
                        z3="-0.26318735"/>
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                        id="a23"
                        x3="-1.04109962"
                        y3="-3.40453823"
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                        id="a24"
                        x3="-2.6681064"
                        y3="-2.63947366"
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                        x3="-2.39444263"
                        y3="-4.21704387"
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                        id="a26"
                        x3="-2.52831143"
                        y3="-0.12463532"
                        z3="-2.32075666"/>
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                        id="a27"
                        x3="-1.45643794"
                        y3="0.2129743"
                        z3="1.87093511"/>
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                        id="a28"
                        x3="4.44356578"
                        y3="2.49833825"
                        z3="1.27798636"/>
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                        id="a29"
                        x3="4.97485963"
                        y3="0.9820592"
                        z3="0.45988058"/>
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                        id="a30"
                        x3="4.68217917"
                        y3="2.47831237"
                        z3="-0.50210968"/>
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                        id="a31"
                        x3="3.01408746"
                        y3="-3.06462189"
                        z3="0.14589207"/>
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                        id="a32"
                        x3="-4.20817579"
                        y3="1.72312908"
                        z3="-2.0450059"/>
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                        id="a33"
                        x3="-3.11017923"
                        y3="2.08338865"
                        z3="2.14760995"/>
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                        id="a34"
                        x3="-4.49398657"
                        y3="2.83956282"
                        z3="0.18943044"/>
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               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a16 a31" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a32" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a33" order="S"/>
                  <bond atomRefs2="a19 a34" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">238.18329999999986</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C14H15N5/c1-3-19(11-7-5-4-6-8-11)14-12-9-17-18(2)13(12)15-10-16-14/h4-10H,3H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,15,8,19,17,18,13,14,11,16,10,7,9,6,5,3,4,2,1/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2,17.2/rA:34NNN2N2N2C3C3CC3C3C3CC3C3CC3C3C3C3HHHHHHHHHHHHHHH/rB:;;s2;;s1s3;s6;s1;s2s5s7;s1;s4s7;s8;s10;s10;s2;s3s5;s13;s14;s17s18;s8;s8;s11;s12;s12;s12;s13;s14;s15;s15;s15;s16;s17;s18;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-KIMIK2031</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000223738</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">3-Dec-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">96</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C14H15N5)]</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>
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                        id="a1"
                        x3="-0.96578"
                        y3="-1.1696"
                        z3="-0.39892"/>
                  <atom elementType="N"
                        id="a2"
                        x3="2.96906"
                        y3="1.4491"
                        z3="0.18538"/>
                  <atom elementType="N"
                        id="a3"
                        x3="1.13195"
                        y3="-2.18936"
                        z3="-0.09031"/>
                  <atom elementType="N"
                        id="a4"
                        x3="1.93565"
                        y3="2.3814"
                        z3="0.02581"/>
                  <atom elementType="N"
                        id="a5"
                        x3="3.24654"
                        y3="-0.98903"
                        z3="0.22555"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.39363"
                        y3="-1.02975"
                        z3="-0.16923"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.0730"
                        y3="0.23612"
                        z3="-0.05849"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.5413"
                        y3="-2.52715"
                        z3="-0.63206"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.49536"
                        y3="0.15233"
                        z3="0.13593"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.89108"
                        y3="-0.07148"
                        z3="-0.24167"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.79903"
                        y3="1.64607"
                        z3="-0.12247"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.93677"
                        y3="-3.23586"
                        z3="0.67888"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.67282"
                        y3="0.35162"
                        z3="-1.34477"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.05792"
                        y3="0.55141"
                        z3="1.0207"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.35087"
                        y3="1.88453"
                        z3="0.36625"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.48511"
                        y3="-2.10789"
                        z3="0.09418"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.61121"
                        y3="1.39554"
                        z3="-1.18685"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.98912"
                        y3="1.60254"
                        z3="1.1708"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.76993"
                        y3="2.02647"
                        z3="0.06965"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-2.42326"
                        y3="-2.39989"
                        z3="-1.28523"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.78207"
                        y3="-3.12275"
                        z3="-1.16323"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.1459"
                        y3="2.1640"
                        z3="-0.26319"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-1.0411"
                        y3="-3.40454"
                        z3="1.29979"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-2.66811"
                        y3="-2.63947"
                        z3="1.25391"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.39444"
                        y3="-4.21704"
                        z3="0.45491"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.52831"
                        y3="-0.12464"
                        z3="-2.32076"/>
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                        id="a27"
                        x3="-1.45644"
                        y3="0.21297"
                        z3="1.87094"/>
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                        id="a28"
                        x3="4.44357"
                        y3="2.49834"
                        z3="1.27799"/>
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                        id="a29"
                        x3="4.97486"
                        y3="0.98206"
                        z3="0.45988"/>
                  <atom elementType="H"
                        id="a30"
                        x3="4.68218"
                        y3="2.47831"
                        z3="-0.50211"/>
                  <atom elementType="H"
                        id="a31"
                        x3="3.01409"
                        y3="-3.06462"
                        z3="0.14589"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-4.20818"
                        y3="1.72313"
                        z3="-2.04501"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-3.11018"
                        y3="2.08339"
                        z3="2.14761"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-4.49399"
                        y3="2.83956"
                        z3="0.18943"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a16 a31" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a32" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a33" order="S"/>
                  <bond atomRefs2="a19 a34" order="S"/>
               </bondArray>
               <formula concise="C14H15N5"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">238.18329999999986</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/C14H15N5/c1-3-19(11-7-5-4-6-8-11)14-12-9-17-18(2)13(12)15-10-16-14/h4-10H,3H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,15,8,19,17,18,13,14,11,16,10,7,9,6,5,3,4,2,1/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2,17.2/rA:34NNN2N2N2C3C3CC3C3C3CC3C3CC3C3C3C3HHHHHHHHHHHHHHH/rB:;;s2;;s1s3;s6;s1;s2s5s7;s1;s4s7;s8;s10;s10;s2;s3s5;s13;s14;s17s18;s8;s8;s11;s12;s12;s12;s13;s14;s15;s15;s15;s16;s17;s18;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-26335.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=000223738-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">000223738</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="34">14.0030740 14.0030740 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 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="34">2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="34">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">0.000174 0.000047 0.024069 0.008633</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">-1.924307e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1376.4857543706</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">220</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">516</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">220</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">67</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">67</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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="-0.965777"
                                 y3="-1.169602"
                                 z3="-0.398919">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="2.969057"
                                 y3="1.449098"
                                 z3="0.185378">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="1.131949"
                                 y3="-2.189357"
                                 z3="-0.090311">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="1.935648"
                                 y3="2.381405"
                                 z3="0.025811">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="3.24654"
                                 y3="-0.989033"
                                 z3="0.225553">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.393626"
                                 y3="-1.029752"
                                 z3="-0.169227">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.072996"
                                 y3="0.236115"
                                 z3="-0.058487">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.541299"
                                 y3="-2.52715"
                                 z3="-0.632064">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.495364"
                                 y3="0.15233"
                                 z3="0.135928">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.891079"
                                 y3="-0.071481"
                                 z3="-0.241673">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.799028"
                                 y3="1.646067"
                                 z3="-0.122466">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.936771"
                                 y3="-3.235859"
                                 z3="0.678884">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.672818"
                                 y3="0.35162"
                                 z3="-1.344769">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.057916"
                                 y3="0.551411"
                                 z3="1.0207">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.350871"
                                 y3="1.884528"
                                 z3="0.366254">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.485114"
                                 y3="-2.107886"
                                 z3="0.094181">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.61121"
                                 y3="1.395535"
                                 z3="-1.186848">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.98912"
                                 y3="1.602537"
                                 z3="1.170802">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.769925"
                                 y3="2.026467"
                                 z3="0.069646">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.423261"
                                 y3="-2.399893"
                                 z3="-1.285227">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.782068"
                                 y3="-3.122748"
                                 z3="-1.16323">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.145899"
                                 y3="2.163996"
                                 z3="-0.263187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.0411"
                                 y3="-3.404538"
                                 z3="1.299788">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.668106"
                                 y3="-2.639474"
                                 z3="1.253906">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.394443"
                                 y3="-4.217044"
                                 z3="0.454914">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.528311"
                                 y3="-0.124635"
                                 z3="-2.320757">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.456438"
                                 y3="0.212974"
                                 z3="1.870935">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.443566"
                                 y3="2.498338"
                                 z3="1.277986">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.97486"
                                 y3="0.982059"
                                 z3="0.459881">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.682179"
                                 y3="2.478312"
                                 z3="-0.50211">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.014087"
                                 y3="-3.064622"
                                 z3="0.145892">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.208176"
                                 y3="1.723129"
                                 z3="-2.045006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-3.110179"
                                 y3="2.083389"
                                 z3="2.14761">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-4.493987"
                                 y3="2.839563"
                                 z3="0.18943">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a16 a31" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a32" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a33" order="S"/>
                           <bond atomRefs2="a19 a34" order="S"/>
                        </bondArray>
                        <formula concise="C14H15N5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">238.18329999999986</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H15N5/c1-3-19(11-7-5-4-6-8-11)14-12-9-17-18(2)13(12)15-10-16-14/h4-10H,3H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,15,8,19,17,18,13,14,11,16,10,7,9,6,5,3,4,2,1/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2,17.2/rA:34NNN2N2N2C3C3CC3C3C3CC3C3CC3C3C3C3HHHHHHHHHHHHHHH/rB:;;s2;;s1s3;s6;s1;s2s5s7;s1;s4s7;s8;s10;s10;s2;s3s5;s13;s14;s17s18;s8;s8;s11;s12;s12;s12;s13;s14;s15;s15;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="595">0.000000 4.762553 0.000000 2.352784 4.085257 0.000000 4.605248 1.400925 4.642336 0.000000 4.262181 2.454199 2.451947 3.621904 0.000000 1.385746 3.592115 1.376965 3.748582 2.880387 0.000000 2.499706 2.264033 2.426397 2.313773 2.511167 1.440912 0.000000 1.492822 6.068119 2.748428 6.051105 5.101442 2.490051 3.846968 0.000000 3.743403 1.381462 2.719114 2.300909 1.369309 2.430584 1.438036 4.905515 0.000000 1.444569 5.110328 3.694186 4.553245 5.239783 2.478590 2.985618 2.510988 4.408351 0.000000 3.334510 2.200589 3.849980 1.361842 3.613196 2.706759 1.437747 4.811711 2.274989 3.193878 0.000000 2.524660 6.801435 3.332247 6.853889 5.667491 3.319179 4.653710 1.541834 5.605216 3.295876 5.653314 0.000000 2.474417 5.947820 4.744100 5.218858 6.269136 3.562747 3.962195 3.174209 5.379803 1.416669 3.901709 4.184130 0.000000 2.483943 5.174366 4.349873 4.504135 5.580545 3.150565 3.326660 3.532147 4.655582 1.417538 3.266072 3.804593 2.452237 0.000000 6.178992 1.460043 5.212144 2.489195 3.081671 4.943638 3.693526 7.428136 2.548817 6.569436 3.593230 8.114835 7.389832 6.578606 0.000000 3.610010 3.590913 1.368112 4.523309 1.359728 2.367716 2.740753 4.112811 2.260625 4.838472 4.120920 4.600790 5.892708 5.345037 4.415251 0.000000 3.768166 6.722037 6.045775 5.762822 7.396606 4.791271 4.955728 4.469874 6.370678 2.450376 4.543773 5.266357 1.412543 2.828168 8.126867 7.147039 0.000000 3.773950 6.041066 5.740390 5.115758 6.818591 4.490834 4.458592 4.732951 5.766596 2.450126 4.003062 4.975892 2.827178 1.412281 7.389336 6.700268 2.447112 0.000000 4.277576 6.764660 6.467390 5.716771 7.638608 5.170367 5.164849 5.118066 6.539926 2.833437 4.588784 5.605685 2.451393 2.451789 8.127450 7.497932 1.414936 1.414891 0.000000 2.103192 6.786347 3.756550 6.601494 6.034867 3.325296 4.547224 1.104841 5.720699 2.606478 5.301410 2.189348 2.763449 3.763107 8.183674 5.106876 3.978213 4.729875 4.820980 0.000000 2.105398 6.065596 2.384499 6.252639 4.765621 2.598255 3.992954 1.101502 4.812017 3.374819 5.130755 2.177043 3.959687 4.460581 7.332066 3.644929 5.330993 5.713764 6.079612 1.797475 0.000000 3.435622 3.227265 4.540315 2.112729 4.657156 3.240361 2.290051 4.908163 3.344004 2.836102 1.086711 5.766555 3.292392 2.811513 4.549202 5.029803 3.667705 3.233491 3.641875 5.201925 5.400412 0.000000 2.808241 6.393829 2.851523 6.630323 5.037112 3.139435 4.423649 2.179922 5.149025 3.769328 5.560350 1.102815 4.874926 4.094061 7.610457 3.945755 5.985777 5.374218 6.201254 3.098707 2.492581 5.852593 0.000000 2.791107 7.045266 4.055853 6.921849 6.226115 3.740416 4.897676 2.199817 5.975405 3.071663 5.681662 1.105068 3.962294 3.257064 8.397652 5.308787 4.809160 4.254952 4.938368 2.562137 3.103746 5.633509 1.798493 0.000000 3.472322 7.806724 4.104172 7.904008 6.503334 4.280387 5.667216 2.182915 6.565317 4.233710 6.701320 1.105599 4.918236 4.813681 9.095950 5.328110 5.973018 5.893527 6.404827 2.516140 2.532909 6.803623 1.790395 1.789415 0.000000 2.688295 6.243269 4.757675 5.631478 6.370226 3.739791 4.268187 3.098057 5.599046 2.175197 4.363376 4.362050 1.095561 3.441460 7.653751 5.907592 2.183881 3.922557 3.447154 2.502031 3.657583 3.891955 5.106653 4.372891 4.946724 0.000000 2.702684 4.894294 4.039484 4.428637 5.125437 3.021484 3.181390 3.712208 4.316326 2.175532 3.333846 3.680510 3.440865 1.095087 6.227599 4.907044 3.923204 2.184075 3.447553 4.209891 4.559383 3.174662 3.685798 3.159956 4.744473 4.339720 0.000000 6.747354 2.113971 5.900299 2.805578 3.834350 5.562720 4.273705 8.045025 3.256308 7.002932 3.996284 8.599339 7.882269 6.791612 1.103001 5.143367 8.495352 7.487240 8.315298 8.815670 8.053781 4.852854 8.057666 8.773458 9.619364 8.272727 6.354882 0.000000 6.376390 2.077672 5.012839 3.373929 2.631958 5.042902 4.006205 7.481124 2.634634 6.981636 4.268209 8.099965 7.882969 7.068233 1.101171 3.985013 8.752330 8.019687 8.815573 8.319567 7.254388 5.304901 7.492626 8.494758 9.018721 8.078013 6.629039 1.802962 0.000000 6.724383 2.113459 5.878847 2.798486 3.822700 5.550587 4.272055 7.987692 3.255679 7.055281 3.989439 8.823661 7.702524 7.173617 1.102905 5.120144 8.391756 7.900281 8.483462 8.654330 7.852831 4.844194 8.403016 9.126994 9.788885 7.878704 6.960296 1.796129 1.802737 0.000000 4.441535 4.514117 2.089096 5.553077 2.090084 3.332688 3.834641 4.652487 3.258520 5.759319 5.212398 4.982409 6.799534 6.290167 5.131241 1.094454 8.097145 7.672764 8.482206 5.661689 4.015965 6.123014 4.229842 5.804805 5.538571 6.741369 5.805515 5.854193 4.507643 5.824651 0.000000 4.646574 7.520796 6.902559 6.516762 8.251306 5.680975 5.835087 5.212822 7.222280 3.441159 5.364158 6.096755 2.174556 3.923658 8.893678 8.003307 1.095501 3.441230 2.180787 4.556588 5.999856 4.457728 6.892821 5.682160 6.695139 2.512413 5.018687 9.300315 9.547345 9.054791 8.937767 0.000000 4.654591 6.419485 6.423418 5.481899 7.317237 5.228387 5.077227 5.607588 6.260828 3.440689 4.541629 5.641670 3.922629 2.173509 7.673333 7.286334 3.441335 1.095458 2.180926 5.688237 6.594363 3.821701 5.925979 4.826963 6.562999 5.017992 2.511944 7.614952 8.332419 8.240014 8.247153 4.348955 0.000000 5.372879 7.591471 7.551122 6.448014 8.635694 6.244117 6.150667 6.180196 7.488332 3.928760 5.434862 6.609816 3.443876 3.443994 8.898026 8.555359 2.181434 2.181272 1.095326 5.823609 7.152425 4.423474 7.221089 5.872546 7.367107 4.353320 4.353520 9.010063 9.653110 9.209275 9.551569 2.514124 2.514198 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C14H15N5</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="1.019937"
                                 y3="1.108021"
                                 z3="-0.323994">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-3.068826"
                                 y3="-1.313056"
                                 z3="-0.004134">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-1.037239"
                                 y3="2.229637"
                                 z3="-0.110464">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-2.07677"
                                 y3="-2.29479"
                                 z3="-0.125017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-3.224164"
                                 y3="1.135183"
                                 z3="0.06722">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.355413"
                                 y3="1.034874"
                                 z3="-0.171176">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.103151"
                                 y3="-0.195839"
                                 z3="-0.121567">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.675524"
                                 y3="2.437626"
                                 z3="-0.499704">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.528006"
                                 y3="-0.041856"
                                 z3="-0.003139">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.878293"
                                 y3="-0.03883"
                                 z3="-0.137612">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.897887"
                                 y3="-1.616839"
                                 z3="-0.197344">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.03342"
                                 y3="3.103645"
                                 z3="0.844015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.697296"
                                 y3="-0.48383"
                                 z3="-1.204457">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.943383"
                                 y3="-0.689864"
                                 z3="1.119899">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.478812"
                                 y3="-1.679402"
                                 z3="0.093117">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.400915"
                                 y3="2.215193"
                                 z3="-0.001323">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.571415"
                                 y3="-1.577241"
                                 z3="-1.01566">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.810401"
                                 y3="-1.789978"
                                 z3="1.300363">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.628324"
                                 y3="-2.235789"
                                 z3="0.235387">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.584621"
                                 y3="2.275575"
                                 z3="-1.106299">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.977948"
                                 y3="3.080167"
                                 z3="-1.059914">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.025899"
                                 y3="-2.180538"
                                 z3="-0.296347">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.114534"
                                 y3="3.308287"
                                 z3="1.418446">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.700718"
                                 y3="2.461049"
                                 z3="1.446477">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.551906"
                                 y3="4.063377"
                                 z3="0.663914">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.631227"
                                 y3="0.014992"
                                 z3="-2.17763">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.313804"
                                 y3="-0.334621"
                                 z3="1.942485">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.652701"
                                 y3="-2.302285"
                                 z3="0.986643">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-5.060471"
                                 y3="-0.747541"
                                 z3="0.169841">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.791337"
                                 y3="-2.241143"
                                 z3="-0.803083">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.88276"
                                 y3="3.197012"
                                 z3="0.039746">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="4.197482"
                                 y3="-1.921296"
                                 z3="-1.846195">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="2.85281"
                                 y3="-2.292193"
                                 z3="2.272993">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.302521"
                                 y3="-3.087032"
                                 z3="0.378854">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a16 a31" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a32" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a33" order="S"/>
                           <bond atomRefs2="a19 a34" order="S"/>
                        </bondArray>
                        <formula concise="C14H15N5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">238.18329999999986</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H15N5/c1-3-19(11-7-5-4-6-8-11)14-12-9-17-18(2)13(12)15-10-16-14/h4-10H,3H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,15,8,19,17,18,13,14,11,16,10,7,9,6,5,3,4,2,1/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2,17.2/rA:34NNN2N2N2C3C3CC3C3C3CC3C3CC3C3C3C3HHHHHHHHHHHHHHH/rB:;;s2;;s1s3;s6;s1;s2s5s7;s1;s4s7;s8;s10;s10;s2;s3s5;s13;s14;s17s18;s8;s8;s11;s12;s12;s12;s13;s14;s15;s15;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5852837 0.2962355 0.2144875</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= 10440 NPrTT= 53745 LenC2= 9461 LenP2D= 31079.</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= 220 RedAO= T EigKep= 9.32D-04 NBF= 220</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220</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= 214 214 214 214 215 MxSgAt= 34 MxSgA2= 34.</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">-814.899927576811</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-814.940686963145</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.040759386334</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-815.098281577723</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.157594614578</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-815.109914999022</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.011633421298</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-815.150031140160</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.040116141138</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-815.152510258332</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002479118172</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-815.152873683252</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000363424920</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-815.152935528965</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000061845713</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-815.152945457534</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009928569</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-815.153075441396</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000129983861</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-815.153075727880</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000286484</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-815.153075734861</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006982</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-815.153075903322</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000168460</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-815.153075920021</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000016699</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-815.153075921054</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001033</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-815.153075921206</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000152</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-815.153075921236</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000030</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">-815.153075921</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">8.112053191602e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.648438083663e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.645593934211e+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=301063847.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      166822 IEndB=      166822 NGot=   939524096 MDV=   643857070</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   643857070 LenY=   643808229</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=  24310 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=    34.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     35 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=1111111111111111111111111111111111</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= 939523532 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=300907137.</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= 24310 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 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">102 vectors produced by pass 0 Test12= 1.03D-14 1.00D-09 XBig12= 5.45D+02 1.69D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 102 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">102 vectors produced by pass 1 Test12= 1.03D-14 1.00D-09 XBig12= 2.07D+02 2.61D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">102 vectors produced by pass 2 Test12= 1.03D-14 1.00D-09 XBig12= 8.48D-01 1.02D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">102 vectors produced by pass 3 Test12= 1.03D-14 1.00D-09 XBig12= 3.45D-04 1.26D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">76 vectors produced by pass 4 Test12= 1.03D-14 1.00D-09 XBig12= 6.15D-08 3.29D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">13 vectors produced by pass 5 Test12= 1.03D-14 1.00D-09 XBig12= 5.84D-12 1.85D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.03D-14 1.00D-09 XBig12= 1.01D-15 2.00D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.07D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 500 with 105 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 187.96 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">239.188 -12.893 201.759 -10.297 -4.857 122.948</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">441.331 -27.133 412.898 -37.903 -19.874 236.990</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">PT2717.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sun Dec  3 06:45:24 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="67">-14.07223 -14.04325 -14.02838 -13.99751 -13.99175 -9.99382 -9.97109 -9.96094 -9.95844 -9.93458 -9.93124 -9.92840 -9.92361 -9.92321 -9.92283 -9.92207 -9.92183 -9.92080 -9.88571 -0.96705 -0.91171 -0.87785 -0.81034 -0.78433 -0.77008 -0.72585 -0.69941 -0.69249 -0.67620 -0.64469 -0.61101 -0.58814 -0.57102 -0.56513 -0.55534 -0.51750 -0.50123 -0.47628 -0.46614 -0.45377 -0.43254 -0.42991 -0.42501 -0.41018 -0.40037 -0.39450 -0.39146 -0.38634 -0.38433 -0.38090 -0.36085 -0.35230 -0.34157 -0.33546 -0.33116 -0.32411 -0.32056 -0.30838 -0.29950 -0.25178 -0.25054 -0.24387 -0.23930 -0.23297 -0.21995 -0.20381 -0.18826</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="153">-0.07207 -0.05587 -0.04972 -0.03153 -0.00019 0.07320 0.07741 0.08550 0.09467 0.09631 0.10122 0.10574 0.11207 0.11816 0.12439 0.12758 0.13098 0.13445 0.14121 0.14630 0.15564 0.15774 0.16533 0.16909 0.17080 0.17507 0.18065 0.18875 0.20021 0.20591 0.21190 0.21490 0.22721 0.22924 0.24211 0.24348 0.24840 0.25370 0.26337 0.27183 0.27921 0.28323 0.28850 0.28953 0.29146 0.29658 0.30566 0.31585 0.31849 0.33093 0.33673 0.33790 0.33900 0.35091 0.36039 0.36332 0.37392 0.38268 0.38957 0.39488 0.40191 0.41187 0.41824 0.43093 0.43301 0.43394 0.43987 0.45147 0.46530 0.46793 0.48174 0.48978 0.49194 0.51793 0.53043 0.53761 0.55261 0.56651 0.57745 0.58534 0.58927 0.60413 0.61164 0.61686 0.62967 0.63373 0.65117 0.67109 0.67361 0.69520 0.71329 0.72187 0.72618 0.73896 0.76551 0.78822 0.81111 0.84570 0.86449 0.88579 0.88916 0.90221 0.91176 0.91767 0.95249 0.96009 0.98878 1.00235 1.01450 1.03316 1.04117 1.05486 1.06490 1.07756 1.09335 1.09952 1.10773 1.12182 1.12589 1.15753 1.16907 1.18163 1.20978 1.22746 1.23906 1.25566 1.32682 1.36374 1.38198 1.44739 1.47434 1.48992 1.51704 1.60640 22.29209 22.36930 22.48778 22.51842 22.53985 22.54680 22.55192 22.57957 22.61633 22.62522 22.64720 22.66010 22.73028 22.75698 31.45437 31.50444 31.53463 31.54664 31.59779</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="34">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="34">N N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="34">-0.245627 -0.168561 -0.112417 -0.028435 -0.047055 0.194644 0.025524 -0.350479 0.125443 0.400035 -0.375033 -0.673908 -0.375617 -0.354241 -0.612864 -0.388496 -0.207996 -0.217190 -0.241192 0.217536 0.255331 0.280606 0.252842 0.219395 0.216527 0.251540 0.267706 0.243078 0.262616 0.244033 0.242676 0.231346 0.233905 0.234327</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 N N C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="19">-0.245627 -0.168561 -0.112417 -0.028435 -0.047055 0.194644 0.025524 0.122388 0.125443 0.400035 -0.094427 0.014857 -0.124078 -0.086535 0.136864 -0.145820 0.023350 0.016715 -0.006865</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.19252279e+00 -2.30849138e-01 8.47844550e-03</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.39188323e+02 -1.28930633e+01 2.01758880e+02 -1.02969140e+01 -4.85739270e+00 1.22947786e+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">-7.2188 -1.9413 -0.0007 0.0002 0.0005 9.2022 30.3061 45.5279 62.4375</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="96">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="96">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="96">30.2626 45.4858 62.3971 63.9535 72.6162 104.7093 126.0525 175.7807 182.9852 220.8005 238.9195 252.2808 280.2073 289.5183 306.3294 331.7652 408.1725 426.7614 473.5458 509.1205 522.2609 547.9412 572.5762 612.9469 625.9031 630.4500 665.4675 667.7562 701.2437 732.6850 758.8338 769.5988 785.1148 813.4265 835.5908 848.6807 885.3559 913.2944 925.7282 933.3691 957.3821 976.3723 988.9554 996.2040 1003.1502 1023.1562 1075.2485 1081.4625 1095.7000 1129.1146 1136.6823 1143.2550 1172.6448 1179.8137 1181.4990 1218.4999 1245.7564 1253.0439 1292.5810 1310.2416 1315.5692 1337.3420 1353.4766 1362.7754 1374.6800 1382.3771 1402.9428 1419.6767 1429.7397 1438.3205 1454.0429 1464.8166 1467.8979 1469.4060 1484.5247 1485.8402 1487.7264 1533.8182 1554.4474 1589.0382 1607.2136 2986.6172 3003.0157 3019.9798 3076.4544 3091.6887 3094.5748 3108.4357 3124.3515 3130.2676 3136.7786 3148.8739 3156.9285 3157.0525 3170.2571 3240.9371</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="96">4.2623 4.7253 3.7522 3.2395 3.4891 1.1538 3.0739 4.2822 3.1106 1.3338 3.1650 5.3580 4.0393 4.8949 4.4469 2.3978 2.8615 4.1019 4.9316 5.0193 6.0703 4.1454 3.5568 6.2573 5.4182 5.6400 6.8212 9.6810 1.8828 6.4437 1.6678 1.7776 4.3719 2.6434 1.5265 1.2481 4.5608 2.2946 1.7040 1.4403 2.7638 1.3789 5.8729 1.3241 3.3196 2.0786 1.8385 2.1748 2.4722 1.3097 3.0321 2.3141 1.0544 1.4311 1.5319 2.0802 6.6436 2.8163 1.6327 1.3773 4.2828 4.2242 1.5087 2.1841 7.6572 1.2172 1.9853 1.7049 1.7521 2.0192 1.5303 2.0066 1.1015 1.0430 1.1363 2.2964 1.3803 5.1613 8.8568 6.3837 6.1718 1.0355 1.0331 1.0620 1.1000 1.0983 1.1025 1.1033 1.1015 1.0850 1.0882 1.0927 1.0969 1.0920 1.1017 1.0977</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="96">0.0023 0.0058 0.0086 0.0078 0.0108 0.0075 0.0288 0.0780 0.0614 0.0383 0.1064 0.2009 0.1869 0.2417 0.2459 0.1555 0.2809 0.4402 0.6516 0.7665 0.9755 0.7333 0.6870 1.3851 1.2506 1.3208 1.7798 2.5433 0.5455 2.0381 0.5658 0.6203 1.5878 1.0305 0.6280 0.5297 2.1063 1.1277 0.8604 0.7393 1.4925 0.7745 3.3842 0.7742 1.9682 1.2821 1.2524 1.4986 1.7487 0.9838 2.3082 1.7821 0.8542 1.1736 1.2599 1.8197 6.0746 2.6053 1.6072 1.3931 4.3672 4.4512 1.6284 2.3899 8.5256 1.3704 2.3022 2.0245 2.1102 2.4611 1.9062 2.5367 1.3984 1.3268 1.4754 2.9870 1.8000 7.1542 12.6090 9.4971 9.3930 5.4420 5.4891 5.7064 6.1343 6.1851 6.2205 6.2812 6.3351 6.2637 6.3088 6.3838 6.4406 6.4125 6.5241 6.7934</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="96">0.8513 0.1178 0.4927 1.9558 0.5021 0.0643 0.6838 2.2325 1.9264 1.2504 4.2372 3.2407 1.5217 2.9434 0.5144 1.4579 0.4412 2.9528 7.3507 0.6691 1.8019 2.5668 16.4862 0.4138 13.8388 0.2521 11.1787 2.1067 52.6861 17.7678 8.7578 44.0779 15.4299 20.0182 7.0346 1.1752 15.8580 4.7893 3.3267 10.7394 11.2306 0.0164 1.0873 0.0219 0.4946 11.0875 16.2241 2.3348 62.0054 0.8583 10.2072 15.9309 0.0234 4.5358 12.8174 0.3013 48.6735 32.3227 9.7479 1.2133 41.2251 181.9407 1.7735 1.0462 2.0079 26.0176 19.7600 13.1397 89.4565 19.8911 48.8252 4.4882 13.8433 15.8384 33.3539 66.5613 16.8238 245.8422 482.5018 8.8671 13.2790 29.9296 57.6560 30.0981 21.5502 22.6329 19.4948 23.3246 3.0316 2.2275 2.2369 19.3936 24.0378 24.4810 13.5391 1.6990</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="34">7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
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               <property>
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                        y3="-3.235859"
                        z3="0.678884"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.672818"
                        y3="0.35162"
                        z3="-1.344769"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.057916"
                        y3="0.551411"
                        z3="1.0207"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.350871"
                        y3="1.884528"
                        z3="0.366254"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.485114"
                        y3="-2.107886"
                        z3="0.094181"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.61121"
                        y3="1.395535"
                        z3="-1.186848"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.98912"
                        y3="1.602537"
                        z3="1.170802"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.769925"
                        y3="2.026467"
                        z3="0.069646"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-2.423261"
                        y3="-2.399893"
                        z3="-1.285227"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.782068"
                        y3="-3.122748"
                        z3="-1.16323"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.145899"
                        y3="2.163996"
                        z3="-0.263187"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-1.0411"
                        y3="-3.404538"
                        z3="1.299788"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-2.668106"
                        y3="-2.639474"
                        z3="1.253906"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.394443"
                        y3="-4.217044"
                        z3="0.454914"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.528311"
                        y3="-0.124635"
                        z3="-2.320757"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-1.456438"
                        y3="0.212974"
                        z3="1.870935"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.443566"
                        y3="2.498338"
                        z3="1.277986"/>
                  <atom elementType="H"
                        id="a29"
                        x3="4.97486"
                        y3="0.982059"
                        z3="0.459881"/>
                  <atom elementType="H"
                        id="a30"
                        x3="4.682179"
                        y3="2.478312"
                        z3="-0.50211"/>
                  <atom elementType="H"
                        id="a31"
                        x3="3.014087"
                        y3="-3.064622"
                        z3="0.145892"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-4.208176"
                        y3="1.723129"
                        z3="-2.045006"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-3.110179"
                        y3="2.083389"
                        z3="2.14761"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-4.493987"
                        y3="2.839563"
                        z3="0.18943"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a16 a31" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a32" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a33" order="S"/>
                  <bond atomRefs2="a19 a34" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">238.18329999999986</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C14H15N5/c1-3-19(11-7-5-4-6-8-11)14-12-9-17-18(2)13(12)15-10-16-14/h4-10H,3H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,15,8,19,17,18,13,14,11,16,10,7,9,6,5,3,4,2,1/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2,17.2/rA:34NNN2N2N2C3C3CC3C3C3CC3C3CC3C3C3C3HHHHHHHHHHHHHHH/rB:;;s2;;s1s3;s6;s1;s2s5s7;s1;s4s7;s8;s10;s10;s2;s3s5;s13;s14;s17s18;s8;s8;s11;s12;s12;s12;s13;s14;s15;s15;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
