<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:compchem="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        convention="convention:compchem"
        id="gaussian.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2023</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000033891</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">2-May-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#popt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="N"
                        id="a1"
                        x3="-1.9241"
                        y3="1.5122"
                        z3="-0.0026"/>
                  <atom elementType="N"
                        id="a2"
                        x3="2.3836"
                        y3="-0.3424"
                        z3="-0.0100"/>
                  <atom elementType="N"
                        id="a3"
                        x3="0.2422"
                        y3="0.6140"
                        z3="-0.0047"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-1.6815"
                        y3="-0.8202"
                        z3="0.0029"/>
                  <atom elementType="N"
                        id="a5"
                        x3="0.5225"
                        y3="-1.7691"
                        z3="-0.0007"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.0902"
                        y3="0.3940"
                        z3="-0.0008"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.9812"
                        y3="-0.5071"
                        z3="-0.0043"/>
                  <atom elementType="C"
                        id="a8"
                        x3="3.0133"
                        y3="0.9408"
                        z3="-0.0141"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.8180"
                        y3="-1.8485"
                        z3="0.0027"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.3740"
                        y3="1.3659"
                        z3="-0.0006"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.3701"
                        y3="2.8601"
                        z3="0.0075"/>
                  <atom elementType="C"
                        id="a12"
                        x3="4.5227"
                        y3="0.8181"
                        z3="0.0196"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.4076"
                        y3="-3.2178"
                        z3="0.0049"/>
                  <atom elementType="H"
                        id="a14"
                        x3="2.7249"
                        y3="1.4995"
                        z3="-0.9122"/>
                  <atom elementType="H"
                        id="a15"
                        x3="2.6911"
                        y3="1.5234"
                        z3="0.8571"/>
                  <atom elementType="H"
                        id="a16"
                        x3="2.9395"
                        y3="-1.1898"
                        z3="-0.0133"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-3.8864"
                        y3="2.3335"
                        z3="-0.0144"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-3.7051"
                        y3="0.8340"
                        z3="0.8981"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-3.7060"
                        y3="0.8097"
                        z3="-0.8841"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.7635"
                        y3="3.0194"
                        z3="0.9058"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.1512"
                        y3="3.6275"
                        z3="0.0011"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.7441"
                        y3="3.0254"
                        z3="-0.8762"/>
                  <atom elementType="H"
                        id="a23"
                        x3="4.8536"
                        y3="0.2866"
                        z3="0.9182"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.8911"
                        y3="0.2640"
                        z3="-0.8504"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.9883"
                        y3="1.8085"
                        z3="0.0167"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.4112"
                        y3="-3.2110"
                        z3="0.4415"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-1.4748"
                        y3="-3.5927"
                        z3="-1.0207"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-0.7878"
                        y3="-3.9043"
                        z3="0.5902"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a13 a28" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
               </bondArray>
               <formula concise="C 8 H 15 N 5"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">166.11909999999995</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/C8H15N5/c1-5-9-7-10-6(2)11-8(12-7)13(3)4/h9H,5H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,10,11,8,9,7,6,2,5,4,3,1/E:(3,4)/CRV:6.3,7.3,8.3,10.2,11.2,12.2/rA:28NNN2N2N2C3C3CC3CCCCHHHHHHHHHHHHHHH/rB:;;;;s1s3s4;s2s3s5;s2;s4s5;s1;s1;s8;s9;s8;s8;s2;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/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-7755.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=000033891.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000033891</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">14 14 14 14 14 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="28">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 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="28">2 2 2 2 2 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="28">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="28">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="28">1 1 1 2 2 2 3 3 4 4 5 5 8 8 8 9 10 10 10 11 11 11 12 12 12 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="28">6 10 11 7 8 16 6 7 6 9 7 9 12 14 15 13 17 18 19 20 21 22 23 24 25 26 27 28</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="28">1.3949 1.4573 1.4573 1.412 1.4294 1.0135 1.3504 1.3428 1.3505 1.3428 1.3428 1.3429 1.5148 1.0963 1.0965 1.4908 1.095 1.0955 1.0955 1.0956 1.095 1.0955 1.0952 1.0953 1.0944 1.0945 1.094 1.0945</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="28">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="48">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="48">6 6 10 7 7 8 6 6 7 1 1 3 2 2 3 2 2 2 12 12 14 4 4 5 1 1 1 17 17 18 1 1 1 20 20 21 8 8 8 23 23 24 9 9 9 26 26 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="48">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 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="48">10 11 11 8 16 16 7 9 9 3 4 4 3 5 5 12 14 15 14 15 15 5 13 13 17 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="48">120.9518 120.9416 118.1036 122.837 116.5674 120.5955 114.0158 114.013 113.3647 117.3376 117.3208 125.3416 116.6933 116.6733 126.6333 111.4814 110.1182 110.1984 108.7621 108.5529 107.6268 126.6315 116.6826 116.6859 112.139 110.522 110.5721 107.3341 107.2573 108.8735 110.5268 112.1465 110.5602 107.3283 108.8494 107.2866 111.0163 111.0063 110.5225 107.7336 108.2292 108.2174 110.9483 109.7336 110.6656 108.6486 108.0489 108.7325</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="48">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="53">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="53">10 10 11 11 6 6 6 11 11 11 6 6 6 10 10 10 8 8 16 16 7 7 7 16 16 16 7 7 6 6 9 9 6 6 9 9 7 7 2 2 2 14 14 14 15 15 15 4 4 4 5 5 5</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="53">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="53">6 6 6 6 10 10 10 10 10 10 11 11 11 11 11 11 7 7 7 7 8 8 8 8 8 8 6 6 7 7 6 6 9 9 7 7 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="53">3 4 3 4 17 18 19 17 18 19 20 21 22 20 21 22 3 5 3 5 12 14 15 12 14 15 1 4 2 5 1 3 5 13 2 3 4 13 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="53">179.9115 -0.0025 -0.7318 179.3542 -179.3218 60.9591 -59.6658 1.3037 -118.4154 120.9597 -60.479 179.8011 60.1111 118.8955 -0.8244 -120.5144 0.0891 -179.9906 -179.7717 0.1486 178.3961 -60.7891 57.7911 -1.7486 119.0662 -122.3537 -179.9236 -0.0173 179.9213 0.01 179.9186 0.0123 0.0012 -179.9233 -179.91 0.0013 -0.0074 179.9171 -59.8529 59.9522 -179.961 178.5423 -61.6527 58.4341 61.7121 -178.4829 -58.3961 -25.1987 94.8729 -145.1304 154.8691 -85.0593 34.9374</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="53">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">139</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">168</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">28</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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= 5886 NPrTT= 29721 LenC2= 5478 LenP2D= 18357.</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= 160 RedAO= T EigKep= 2.36D-03 NBF= 160</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 5 out of a maximum of 139</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="78">0.00570 0.00862 0.00909 0.00934 0.01134 0.01301 0.01390 0.01533 0.01758 0.01885 0.02091 0.02361 0.02430 0.02447 0.03581 0.04574 0.05422 0.05609 0.05761 0.07274 0.07397 0.07418 0.07538 0.07549 0.07568 0.08725 0.12738 0.14270 0.15819 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16186 0.16335 0.16445 0.21372 0.22203 0.22629 0.24816 0.24999 0.24999 0.25000 0.25070 0.25506 0.26220 0.30434 0.33627 0.34002 0.34083 0.34149 0.34178 0.34183 0.34189 0.34214 0.34230 0.34241 0.34250 0.34297 0.34312 0.34393 0.34556 0.37131 0.37338 0.38995 0.43702 0.45379 0.46435 0.50467 0.51089 0.52513 0.56044 0.56283 0.58914</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.81308904D-06.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00094865 0.00000199 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000100 0.00000068 0.00000068</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="129">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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="129">2.59570 2.78752 2.78494 2.58864 2.77799 1.92963 2.60357 2.58776 2.61809 2.58505 2.62097 2.58009 2.90561 2.09289 2.09198 2.85027 2.08225 2.08738 2.08649 2.08829 2.08177 2.08779 2.08930 2.08961 2.08555 2.08029 2.09108 2.08200 2.08333 2.08269 2.11712 2.16402 2.01881 2.10034 1.99155 2.00561 2.00107 2.05063 2.04661 2.18595 2.06498 2.02380 2.19441 1.92611 1.91137 1.90840 1.93030 1.93145 1.85483 2.18777 2.04804 2.04730 1.89765 1.93943 1.93751 1.90923 1.90998 1.86975 1.93906 1.89957 1.93774 1.90843 1.86994 1.90873 1.94135 1.94181 1.92211 1.89273 1.88232 1.88145 1.92466 1.91750 1.92560 1.88653 1.93227 1.87625 -3.13723 0.00486 -0.00479 3.13730 -3.12311 1.05784 -1.02114 0.02782 -2.07442 2.12979 -1.04750 3.13343 1.03162 2.08476 -0.01750 -2.11930 -0.00123 3.14048 -3.13827 0.00344 3.11805 -1.03619 0.98964 -0.02830 2.10065 -2.15671 -3.14077 0.00029 -3.14134 0.00012 3.13772 -0.00334 0.00651 -3.12126 -3.13915 0.00258 -0.00615 3.12163 -1.05688 1.05534 3.14043 3.10857 -1.06239 1.02270 1.05787 -3.11309 -1.02800 -0.41834 1.65932 -2.55828 2.73594 -1.46959 0.59599</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="129">-0.00009 -0.00010 -0.00013 -0.00011 -0.00004 -0.00001 -0.00007 -0.00038 -0.00035 0.00014 -0.00024 -0.00011 0.00009 0.00003 0.00003 -0.00005 0.00006 0.00005 0.00003 0.00004 0.00005 0.00003 0.00006 0.00007 0.00000 0.00002 0.00004 0.00002 -0.00002 0.00000 0.00003 -0.00015 0.00004 0.00010 0.00014 0.00000 -0.00004 0.00006 0.00003 -0.00009 0.00009 -0.00012 0.00003 -0.00004 0.00002 0.00004 0.00000 -0.00002 0.00000 -0.00004 0.00000 0.00003 0.00000 0.00004 -0.00001 -0.00004 -0.00001 0.00002 0.00004 -0.00002 -0.00001 -0.00003 0.00003 -0.00001 0.00006 0.00006 0.00000 -0.00007 -0.00003 -0.00003 -0.00007 0.00011 -0.00007 0.00002 0.00000 0.00002 0.00005 -0.00007 0.00004 -0.00008 0.00001 0.00003 -0.00001 0.00002 0.00004 0.00000 -0.00003 -0.00001 0.00002 -0.00004 -0.00002 0.00001 -0.00004 0.00007 -0.00004 0.00007 0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00002 -0.00005 0.00008 0.00003 -0.00008 0.00012 -0.00002 -0.00007 0.00014 -0.00010 0.00001 0.00007 -0.00014 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00013 -0.00009 -0.00004 0.00006 0.00011 0.00016</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="129">0.00004 -0.00038 -0.00036 -0.00010 -0.00057 0.00004 -0.00005 0.00031 -0.00001 -0.00013 -0.00065 0.00036 0.00040 0.00014 0.00013 -0.00033 0.00029 0.00003 0.00006 0.00006 0.00026 0.00007 0.00014 0.00013 0.00012 0.00010 0.00004 0.00004 -0.00003 -0.00037 0.00041 0.00006 -0.00049 0.00043 -0.00009 0.00008 0.00023 -0.00014 0.00010 0.00004 -0.00015 0.00016 -0.00002 0.00023 0.00021 0.00029 -0.00029 -0.00026 -0.00018 -0.00025 0.00018 -0.00001 -0.00004 0.00006 0.00008 0.00002 -0.00001 -0.00011 0.00002 0.00011 -0.00003 0.00001 -0.00012 0.00001 -0.00003 0.00000 -0.00020 -0.00004 0.00014 0.00014 -0.00024 0.00048 -0.00038 0.00001 0.00007 0.00009 0.00076 -0.00105 0.00070 -0.00111 -0.00074 -0.00078 -0.00073 -0.00068 -0.00071 -0.00067 0.00061 0.00051 0.00045 0.00055 0.00045 0.00039 -0.00031 0.00126 -0.00043 0.00114 -0.00020 -0.00027 -0.00021 -0.00008 -0.00015 -0.00009 -0.00047 0.00150 0.00025 -0.00148 0.00201 0.00004 -0.00189 0.00319 -0.00178 -0.00008 0.00190 -0.00317 0.00013 0.00006 0.00010 -0.00010 -0.00017 -0.00012 0.00047 0.00040 0.00045 -0.00291 -0.00275 -0.00258 0.00175 0.00191 0.00209</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="129">-0.00012 0.00019 0.00011 0.00005 0.00041 -0.00007 -0.00012 -0.00087 -0.00054 0.00028 0.00020 -0.00053 -0.00024 -0.00010 -0.00008 0.00023 -0.00022 0.00006 -0.00001 0.00002 -0.00019 -0.00003 -0.00003 -0.00001 -0.00016 -0.00006 0.00000 0.00001 -0.00004 0.00045 -0.00042 -0.00060 0.00064 -0.00004 0.00040 0.00007 -0.00034 0.00043 -0.00006 -0.00037 0.00040 -0.00047 0.00007 -0.00036 -0.00001 0.00003 0.00011 0.00003 0.00022 0.00017 -0.00021 0.00003 0.00004 0.00016 -0.00003 -0.00034 -0.00026 0.00041 0.00023 -0.00028 0.00013 -0.00030 0.00047 -0.00025 0.00032 0.00032 0.00022 -0.00033 -0.00028 -0.00029 -0.00004 -0.00008 0.00016 0.00025 -0.00051 0.00022 0.00036 -0.00044 -0.00005 -0.00084 0.00156 0.00184 0.00124 0.00196 0.00225 0.00164 -0.00132 -0.00091 -0.00049 -0.00173 -0.00131 -0.00090 -0.00038 0.00036 -0.00038 0.00037 0.00032 0.00022 0.00049 0.00032 0.00021 0.00049 -0.00041 0.00045 0.00039 -0.00043 0.00068 -0.00019 -0.00015 0.00039 -0.00066 0.00014 0.00018 -0.00037 -0.00022 -0.00021 -0.00022 -0.00005 -0.00003 -0.00005 -0.00040 -0.00039 -0.00040 0.00057 0.00081 0.00113 0.00106 0.00130 0.00162</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="129">-0.00008 -0.00020 -0.00025 -0.00004 -0.00016 -0.00003 -0.00017 -0.00056 -0.00054 0.00015 -0.00045 -0.00017 0.00016 0.00004 0.00005 -0.00010 0.00006 0.00009 0.00006 0.00008 0.00006 0.00005 0.00011 0.00012 -0.00004 0.00004 0.00004 0.00005 -0.00007 0.00008 -0.00001 -0.00054 0.00015 0.00039 0.00031 0.00015 -0.00011 0.00029 0.00004 -0.00033 0.00026 -0.00032 0.00006 -0.00013 0.00020 0.00032 -0.00018 -0.00024 0.00003 -0.00007 -0.00003 0.00002 0.00000 0.00023 0.00005 -0.00032 -0.00027 0.00030 0.00025 -0.00017 0.00010 -0.00029 0.00035 -0.00024 0.00029 0.00032 0.00003 -0.00037 -0.00014 -0.00015 -0.00029 0.00040 -0.00022 0.00026 -0.00044 0.00031 0.00112 -0.00149 0.00066 -0.00195 0.00081 0.00107 0.00051 0.00128 0.00154 0.00098 -0.00071 -0.00039 -0.00004 -0.00118 -0.00087 -0.00051 -0.00069 0.00162 -0.00081 0.00150 0.00012 -0.00005 0.00028 0.00024 0.00006 0.00040 -0.00089 0.00195 0.00065 -0.00192 0.00269 -0.00014 -0.00204 0.00358 -0.00244 0.00007 0.00208 -0.00354 -0.00009 -0.00015 -0.00012 -0.00014 -0.00020 -0.00017 0.00007 0.00001 0.00005 -0.00234 -0.00195 -0.00145 0.00282 0.00321 0.00371</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="129">2.59562 2.78732 2.78468 2.58860 2.77783 1.92959 2.60340 2.58720 2.61754 2.58520 2.62052 2.57992 2.90577 2.09293 2.09203 2.85016 2.08232 2.08747 2.08655 2.08836 2.08184 2.08784 2.08941 2.08973 2.08550 2.08033 2.09112 2.08205 2.08327 2.08277 2.11711 2.16349 2.01896 2.10073 1.99186 2.00576 2.00097 2.05092 2.04665 2.18562 2.06524 2.02348 2.19446 1.92598 1.91158 1.90872 1.93012 1.93121 1.85486 2.18769 2.04802 2.04732 1.89765 1.93966 1.93755 1.90891 1.90972 1.87005 1.93931 1.89940 1.93784 1.90814 1.87029 1.90848 1.94164 1.94212 1.92213 1.89236 1.88218 1.88130 1.92438 1.91791 1.92537 1.88679 1.93184 1.87656 -3.13611 0.00337 -0.00413 3.13535 -3.12230 1.05891 -1.02063 0.02910 -2.07288 2.13077 -1.04821 3.13303 1.03158 2.08358 -0.01836 -2.11982 -0.00192 -3.14108 -3.13908 0.00495 3.11817 -1.03625 0.98992 -0.02806 2.10071 -2.15631 3.14153 0.00224 -3.14070 -0.00180 3.14041 -0.00348 0.00447 -3.11768 -3.14159 0.00264 -0.00407 3.11809 -1.05697 1.05519 3.14032 3.10843 -1.06260 1.02253 1.05795 -3.11308 -1.02796 -0.42068 1.65738 -2.55973 2.73875 -1.46637 0.59970</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">0.000379 0.000078 0.004542 0.000949</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-3.016015e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="28">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="28">1 1 1 2 2 2 3 3 4 4 5 5 8 8 8 9 10 10 10 11 11 11 12 12 12 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="28">6 10 11 7 8 16 6 7 6 9 7 9 12 14 15 13 17 18 19 20 21 22 23 24 25 26 27 28</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="28">1.3736 1.4751 1.4737 1.3698 1.47 1.0211 1.3778 1.3694 1.3854 1.368 1.387 1.3653 1.5376 1.1075 1.107 1.5083 1.1019 1.1046 1.1041 1.1051 1.1016 1.1048 1.1056 1.1058 1.1036 1.1008 1.1066 1.1017</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="28">-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0004|-DE/DX =   -0.0003|-DE/DX =    0.0001|-DE/DX =   -0.0002|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="48">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="48">6 6 10 7 7 8 6 6 7 1 1 3 2 2 3 2 2 2 12 12 14 4 4 5 1 1 1 17 17 18 1 1 1 20 20 21 8 8 8 23 23 24 9 9 9 26 26 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="48">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 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="48">10 11 11 8 16 16 7 9 9 3 4 4 3 5 5 12 14 15 14 15 15 5 13 13 17 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="48">119.3663 119.3295 121.3021 123.9895 115.6694 120.3406 114.1073 114.9132 114.653 117.4924 117.2621 125.2456 118.3148 115.955 125.7302 110.3578 109.5137 109.343 110.5981 110.6637 106.2738 125.3498 117.3442 117.3016 108.7272 111.121 111.011 109.3908 109.434 107.1289 111.0999 108.8375 111.0241 109.345 107.1396 109.3621 111.2309 111.2573 110.1287 108.4455 107.8488 107.7993 110.2751 109.8647 110.3285 108.0903 110.711 107.501</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="48">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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 =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-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="52">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="52">10 10 11 11 6 6 6 11 11 11 6 6 6 10 10 10 8 8 16 16 7 7 7 16 16 16 7 7 6 6 9 9 6 6 9 9 7 7 2 2 2 14 14 14 15 15 15 4 4 4 5 5</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="52">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="52">6 6 6 6 10 10 10 10 10 10 11 11 11 11 11 11 7 7 7 7 8 8 8 8 8 8 6 6 7 7 6 6 9 9 7 7 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="52">3 4 3 4 17 18 19 17 18 19 20 21 22 20 21 22 3 5 3 5 12 14 15 12 14 15 1 4 2 5 1 3 5 13 2 3 4 13 23 24 25 23 24 25 23 24 25 26 27 28 26 27</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="52">-179.75 0.2782 -0.2743 179.754 -178.9412 60.6097 -58.5068 1.5937 -118.8553 122.0281 -60.0172 179.5322 59.1075 119.448 -1.0025 -121.4272 -0.0705 -180.0636 -179.8096 0.1973 178.6512 -59.3693 56.7022 -1.6213 120.3581 -123.5703 180.0474 0.0167 -179.9857 0.0067 179.7781 -0.1913 0.3733 -178.8353 -179.8599 0.1476 -0.3525 178.8564 -60.5546 60.4667 179.9336 178.1081 -60.8707 58.5963 60.6116 -178.3671 -58.9002 -23.9689 95.0723 -146.5789 156.7575 -84.2013</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="52">-DE/DX =    0.0001|-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 =    0.0001|-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 =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001</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="-1.9241"
                                 y3="1.5122"
                                 z3="-0.0026">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="2.3836"
                                 y3="-0.3424"
                                 z3="-0.0100">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="0.2422"
                                 y3="0.6140"
                                 z3="-0.0047">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-1.6815"
                                 y3="-0.8202"
                                 z3="0.0029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="0.5225"
                                 y3="-1.7691"
                                 z3="-0.0007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.0902"
                                 y3="0.3940"
                                 z3="-0.0008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.9812"
                                 y3="-0.5071"
                                 z3="-0.0043">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="3.0133"
                                 y3="0.9408"
                                 z3="-0.0141">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.8180"
                                 y3="-1.8485"
                                 z3="0.0027">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.3740"
                                 y3="1.3659"
                                 z3="-0.0006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.3701"
                                 y3="2.8601"
                                 z3="0.0075">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="4.5227"
                                 y3="0.8181"
                                 z3="0.0196">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.4076"
                                 y3="-3.2178"
                                 z3="0.0049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="2.7249"
                                 y3="1.4995"
                                 z3="-0.9122">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="2.6911"
                                 y3="1.5234"
                                 z3="0.8571">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="2.9395"
                                 y3="-1.1898"
                                 z3="-0.0133">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-3.8864"
                                 y3="2.3335"
                                 z3="-0.0144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-3.7051"
                                 y3="0.8340"
                                 z3="0.8981">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-3.7060"
                                 y3="0.8097"
                                 z3="-0.8841">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.7635"
                                 y3="3.0194"
                                 z3="0.9058">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.1512"
                                 y3="3.6275"
                                 z3="0.0011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.7441"
                                 y3="3.0254"
                                 z3="-0.8762">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.8536"
                                 y3="0.2866"
                                 z3="0.9182">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.8911"
                                 y3="0.2640"
                                 z3="-0.8504">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.9883"
                                 y3="1.8085"
                                 z3="0.0167">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.4112"
                                 y3="-3.2110"
                                 z3="0.4415">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.4748"
                                 y3="-3.5927"
                                 z3="-1.0207">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.7878"
                                 y3="-3.9043"
                                 z3="0.5902">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                        </bondArray>
                        <formula concise="C 8 H 15 N 5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">166.11909999999995</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H15N5/c1-5-9-7-10-6(2)11-8(12-7)13(3)4/h9H,5H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,10,11,8,9,7,6,2,5,4,3,1/E:(3,4)/CRV:6.3,7.3,8.3,10.2,11.2,12.2/rA:28NNN2N2N2C3C3CC3CCCCHHHHHHHHHHHHHHH/rB:;;;;s1s3s4;s2s3s5;s2;s4s5;s1;s1;s8;s9;s8;s8;s2;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="406">0.000000 4.689976 0.000000 2.345128 2.345277 0.000000 2.344989 4.093104 2.399502 0.000000 4.093017 2.345049 2.399531 2.399592 0.000000 1.394906 3.551008 1.350446 1.350530 2.698111 0.000000 3.538127 1.412050 1.342753 2.681055 1.342782 2.258914 0.000000 4.970367 1.429385 2.790319 5.014235 3.680737 4.139792 2.495184 0.000000 3.538049 3.538183 2.681042 1.342771 1.342854 2.258962 2.244220 4.739128 0.000000 1.457264 6.005692 3.693545 2.764706 5.001094 2.482002 4.740876 6.401445 4.106764 0.000000 1.457344 4.934225 2.764892 3.693454 5.001149 2.481947 4.106919 4.785225 4.740860 2.499663 0.000000 6.484096 2.433801 4.285432 6.416884 4.763992 5.628936 3.781395 1.514754 5.969432 7.915704 6.236586 0.000000 4.758122 4.758292 4.171885 2.413195 2.413307 3.625724 3.613080 6.069487 1.490844 4.987691 6.078016 7.173365 0.000000 4.737165 2.079194 2.787735 5.063080 4.045386 4.075263 2.809131 1.096314 4.959666 6.168099 4.412041 2.136502 6.338103 0.000000 4.694601 2.080295 2.750785 5.034059 4.034749 4.038535 2.790824 1.096460 4.941001 6.127470 4.359121 2.133920 6.324916 1.769784 0.000000 5.563769 1.013471 3.244872 4.635786 2.485485 4.329788 2.073909 2.131878 3.814833 6.811171 5.913947 2.557199 4.796915 2.843661 2.860202 0.000000 2.127274 6.817137 4.472372 3.848078 6.022451 3.403025 5.635835 7.038855 5.186954 1.094986 2.570905 8.544621 6.079618 6.723904 6.684256 7.681572 0.000000 2.107884 6.267442 4.055197 2.762737 5.045451 2.799879 4.957245 6.780886 4.041398 1.095539 3.217215 8.274582 4.742720 6.713045 6.433376 7.005507 1.764660 0.000000 2.108487 6.258963 4.049682 2.746260 5.030986 2.792031 4.947510 6.776657 4.024051 1.095516 3.233500 8.278179 4.721623 6.467850 6.668136 6.994209 1.763771 1.782366 0.000000 2.108041 4.695171 2.761592 4.049751 5.040364 2.796673 4.038374 4.408062 4.951264 3.220300 1.095574 5.794392 6.334757 4.217126 3.764923 5.681049 3.327121 3.664566 4.092044 0.000000 2.127459 6.026993 3.848322 4.472433 6.022621 3.403123 5.187184 5.821568 5.635956 2.571007 1.095016 7.241133 6.885571 5.398042 5.348630 7.008696 2.164624 3.320069 3.337810 1.764647 0.000000 2.108400 4.677060 2.747208 4.054649 5.035673 2.794705 4.026838 4.382560 4.953062 3.230633 1.095503 5.780468 6.339883 3.789938 4.130488 5.664046 3.330987 4.088752 3.698951 1.782116 1.764117 0.000000 6.948898 2.712581 4.714228 6.691062 4.881466 6.015385 4.059119 2.164224 6.128935 8.348801 6.796081 1.095203 7.233088 3.058244 2.491950 2.590604 9.024807 8.576211 8.762915 6.246612 7.814724 6.484994 0.000000 6.980238 2.713218 4.738141 6.715853 4.892867 6.042737 4.074040 2.164160 6.146890 8.381421 6.832156 1.095283 7.247627 2.494534 3.056410 2.573522 9.056833 8.790723 8.614468 6.530771 7.850616 6.275466 1.769142 0.000000 6.918774 3.378098 4.894155 7.169134 5.722141 6.240936 4.628098 2.157424 6.861994 8.374023 6.444781 1.094387 8.134579 2.466032 2.462658 3.631568 8.890270 8.792140 8.797721 5.944744 7.367596 5.927776 1.773986 1.773920 0.000000 4.768974 5.605607 4.676564 2.537865 3.298668 3.864802 4.360985 6.846183 2.141784 4.697920 6.174990 8.030605 1.094476 7.099355 6.972857 5.737777 5.755479 4.271380 4.427161 6.461298 6.857597 6.588493 8.076990 8.189519 8.951449 0.000000 5.224787 5.145213 4.655821 2.962640 2.890523 4.133024 4.072583 6.458243 2.126257 5.406966 6.535043 7.517140 1.094039 6.601496 6.859689 5.125898 6.476751 5.315233 4.937412 6.923671 7.323447 6.659884 7.671828 7.444986 8.486508 1.777799 0.000000 5.566063 4.806782 4.672242 3.264245 2.573932 4.349265 3.876049 6.187773 2.138313 5.900210 6.814376 7.129380 1.094537 6.617954 6.452434 4.650321 6.991210 5.572874 5.736833 6.930932 7.676842 7.083289 7.035383 7.190268 8.144220 1.771498 1.778781 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.0185950 0.5562482 0.3639045</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
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                     <array dataType="xsd:string"
                            delimiter="|"
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                             dictRef="g:totaloccup"
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                  </module>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-3.4392 0.0096 0.1301</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">6.3249 -0.2287 -6.0962 -3.4392 0.0096 0.1301</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">14.3337 4.9581 -0.8048 -19.7892 14.7046 0.3279 -2.7098 -4.9153 -0.0761 -0.3135</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2407.6684 -1371.7940 -110.3233 -69.5371 -3.5839 -18.5514 -1.0871 1.0471 2.7393 -609.8646 -448.1807 -255.9604 -1.1902 1.9788 2.0522</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
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                                 z3="0.000511">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
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                                 y3="-0.310132"
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                              </property>
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                                 z3="-0.000216">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="N"
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 y3="1.556063"
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                                 id="a21"
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                                 z3="-0.017036">
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                                 x3="-0.734958"
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                           </atom>
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                                 id="a23"
                                 x3="4.894018"
                                 y3="0.236278"
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                                 x3="-2.443607"
                                 y3="-3.236056"
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                                 z3="-1.04057">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.781017"
                                 y3="-3.938816"
                                 z3="0.569234">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                        </bondArray>
                        <formula concise="C 8 H 15 N 5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">166.11909999999995</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H15N5/c1-5-9-7-10-6(2)11-8(12-7)13(3)4/h9H,5H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,10,11,8,9,7,6,2,5,4,3,1/E:(3,4)/CRV:6.3,7.3,8.3,10.2,11.2,12.2/rA:28NNN2N2N2C3C3CC3CCCCHHHHHHHHHHHHHHH/rB:;;;;s1s3s4;s2s3s5;s2;s4s5;s1;s1;s8;s9;s8;s8;s2;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="406">0.000000 4.701259 0.000000 2.352055 2.351849 0.000000 2.355746 4.108579 2.453706 0.000000 4.118749 2.337347 2.452976 2.428288 0.000000 1.373583 3.568621 1.377753 1.385432 2.745222 0.000000 3.564260 1.369850 1.369384 2.739145 1.386955 2.305347 0.000000 5.048309 1.470049 2.841218 5.098479 3.730083 4.216779 2.507801 0.000000 3.573840 3.556216 2.759171 1.367952 1.365326 2.321078 2.316791 4.823369 0.000000 1.475089 6.011247 3.709136 2.732107 5.002033 2.459642 4.764376 6.487493 4.099853 0.000000 1.473725 4.925480 2.732198 3.712859 5.016026 2.457990 4.100984 4.829876 4.778853 2.570336 0.000000 6.585151 2.469383 4.349259 6.491908 4.780567 5.714629 3.784022 1.537584 6.025465 8.020359 6.325121 0.000000 4.813504 4.792455 4.267331 2.457991 2.455236 3.705760 3.702746 6.164417 1.508297 4.991920 6.138403 7.227841 0.000000 4.809351 2.115489 2.826160 5.146471 4.099515 4.144250 2.821654 1.107510 5.047298 6.254976 4.445256 2.188363 6.435892 0.000000 4.766503 2.112961 2.788392 5.116411 4.087533 4.106882 2.802069 1.107026 5.028656 6.212024 4.396155 2.188832 6.429260 1.771786 0.000000 5.564984 1.021114 3.252584 4.626548 2.441162 4.337355 2.032485 2.172610 3.795702 6.796738 5.905026 2.582463 4.788515 2.888945 2.901735 0.000000 2.105641 6.806335 4.457646 3.817296 6.017445 3.358909 5.639624 7.100947 5.181992 1.101882 2.603679 8.636628 6.092016 6.782146 6.742495 7.656974 0.000000 2.137818 6.264655 4.075510 2.723661 5.035905 2.787433 4.978602 6.861434 4.020755 1.104593 3.295883 8.366405 4.734188 6.796071 6.515828 6.977682 1.800685 0.000000 2.136093 6.252543 4.066577 2.689943 5.009993 2.771472 4.962414 6.857226 3.986035 1.104123 3.313078 8.369199 4.683251 6.555867 6.748616 6.961169 1.800782 1.776968 0.000000 2.136729 4.671969 2.717045 4.077261 5.049702 2.781513 4.017246 4.428188 4.992277 3.299670 1.105075 5.863868 6.402695 4.223090 3.777492 5.661654 3.377185 3.756204 4.173363 0.000000 2.105670 6.026758 3.817143 4.461368 6.027659 3.358476 5.181959 5.883488 5.651484 2.605000 1.101626 7.355075 6.919118 5.449685 5.404630 7.006250 2.166561 3.369588 3.389611 1.800360 0.000000 2.135586 4.652549 2.699974 4.074218 5.037810 2.774134 4.001060 4.405086 4.984327 3.310357 1.104811 5.851777 6.390055 3.801190 4.145355 5.642330 3.380381 4.170326 3.792370 1.778032 1.800335 0.000000 7.036668 2.750357 4.773245 6.751718 4.887314 6.091051 4.059061 2.194938 6.169883 8.434451 6.875199 1.105612 7.273000 3.112903 2.551413 2.619606 9.100700 8.646540 8.831961 6.308980 7.917463 6.548659 0.000000 7.065750 2.750137 4.794851 6.772935 4.894526 6.115556 4.070778 2.195393 6.182630 8.465918 6.907664 1.105774 7.275757 2.552804 3.113489 2.601696 9.130328 8.861384 8.682773 6.589671 7.949462 6.334534 1.794088 0.000000 7.061983 3.424688 4.981124 7.277768 5.761750 6.357948 4.650784 2.179464 6.947488 8.529460 6.578229 1.103624 8.216940 2.520174 2.522857 3.666874 9.034165 8.935127 8.941434 6.057401 7.534773 6.043899 1.785594 1.785164 0.000000 4.814435 5.643745 4.766420 2.567220 3.342288 3.933134 4.450730 6.948699 2.153501 4.683992 6.232863 8.100423 1.100844 7.199024 7.086609 5.737735 5.754598 4.249213 4.361627 6.535571 6.882178 6.636143 8.134553 8.230954 9.051935 0.000000 5.284002 5.174738 4.748441 3.016051 2.933037 4.214797 4.157875 6.544213 2.152597 5.421136 6.594917 7.558599 1.106552 6.690919 6.956051 5.113171 6.497157 5.321908 4.910229 6.989553 7.357281 6.707028 7.701638 7.456667 8.553964 1.786845 0.000000 5.629166 4.836255 4.768701 3.314622 2.607943 4.434524 3.960114 6.271886 2.154857 5.916721 6.879976 7.162453 1.101747 6.704787 6.552439 4.632784 7.016252 5.578292 5.709572 7.003913 7.720840 7.133099 7.054726 7.194670 8.202024 1.812061 1.780884 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.0084037 0.5434911 0.3571429</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= 156 156 156 156 156 MxSgAt= 28 MxSgA2= 28.</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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= 5886 NPrTT= 29721 LenC2= 5473 LenP2D= 18278.</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= 160 RedAO= T EigKep= 2.57D-03 NBF= 160</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160</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= 158 158 158 158 158 MxSgAt= 28 MxSgA2= 28.</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">-586.557550672241</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-586.632118882292</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.074568210051</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-586.829118130964</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.196999248672</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-586.833945810976</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004827680012</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-586.840220328258</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.006274517282</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-586.841544976825</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001324648567</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-586.841591566638</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000046589813</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-586.841596395493</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004828855</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-586.841751526488</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000155130995</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-586.841751523617</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000002870</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-586.841751790926</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000267308</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-586.841751892505</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000101579</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-586.841751909758</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000017252</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-586.841751910236</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000478</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-586.841751910378</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000142</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-586.841751910381</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000002</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-586.841751910</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">5.847803421054e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.989073388118e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.006305422535e+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=85137526.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       97326 IEndB=       97326 NGot=   939524096 MDV=   856473131</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   856473131 LenY=   856447090</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=  12880 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">1.90323879e-01 8.98707357e-01 -1.10621885e-02</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="28">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="28">7 7 7 7 7 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">0.003710072 -0.003885412 -0.000229640</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.038818385 -0.019553723 0.000649507</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005993633 0.020081949 0.000631054</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.019303460 -0.004039551 -0.000021261</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007329712 -0.020736587 -0.000094387</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.023759409 0.042402425 -0.001075190</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.063226394 0.018132651 -0.001252016</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005318165 0.016474269 0.000191297</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012653959 -0.027299869 0.003003141</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006342526 -0.008901307 0.000004492</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009606864 0.002962539 -0.000039406</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006668883 -0.003954414 -0.000056086</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004094518 -0.006626826 0.005751921</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004626655 0.006025779 -0.004398056</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005172873 0.005532465 0.003747354</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001088800 -0.006403302 0.000002263</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003680895 0.006782222 -0.000056512</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003777380 -0.006058507 0.003089125</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003453676 -0.006170138 -0.002764462</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006976799 0.001773994 0.003309700</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007385298 -0.001580597 -0.000056857</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007020357 0.001597060 -0.003077558</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003170768 -0.002615764 0.006269764</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003614041 -0.002779299 -0.006072491</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002682759 0.004820991 -0.000059685</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005319522 0.001938678 -0.000764435</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000589746 -0.004416531 -0.006455581</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005209266 -0.003503193 -0.000175995</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.063226394</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.012119629</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">-586.853485550843</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-586.853511842861</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000026292018</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-586.853510160230</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001682631</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-586.853512278674</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002118444</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-586.853512339206</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000060532</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-586.853512341116</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001910</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-586.853512342188</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001072</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-586.853512342288</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000099</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-586.853512342281</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000007</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-586.853512342</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">5.840812960614e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.972382677732e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">9.984793376259e+02</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=85137526.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       97326 IEndB=       97326 NGot=   939524096 MDV=   856473131</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   856473131 LenY=   856447090</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=  12880 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="160">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="160">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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="160">-14.026977 -14.014595 -13.980595 -13.976292 -13.975397 -9.990916 -9.988098 -9.962273 -9.931462 -9.922082 -9.920030 -9.896558 -9.877625 -0.930610 -0.877563 -0.846077 -0.796470 -0.778207 -0.688928 -0.662598 -0.650097 -0.632386 -0.580895 -0.556630 -0.527564 -0.488368 -0.477630 -0.435816 -0.421601 -0.417349 -0.412040 -0.394192 -0.382723 -0.363839 -0.353836 -0.352143 -0.350356 -0.339975 -0.336607 -0.331465 -0.328989 -0.322449 -0.290283 -0.288863 -0.259930 -0.194581 -0.193586 -0.191998 -0.182873 -0.039220 -0.022904 0.076889 0.082628 0.089817 0.090512 0.092998 0.103860 0.112685 0.119750 0.130907 0.139542 0.146851 0.154171 0.160020 0.162890 0.165568 0.179098 0.188916 0.196226 0.197226 0.203814 0.209049 0.214910 0.220408 0.221906 0.244240 0.255391 0.262345 0.269685 0.271160 0.279232 0.280563 0.284632 0.296057 0.304847 0.308394 0.312824 0.331582 0.334170 0.344912 0.354634 0.364115 0.388266 0.390903 0.401343 0.403857 0.430173 0.440305 0.449599 0.463284 0.479160 0.503227 0.515416 0.569389 0.572821 0.604718 0.615346 0.634308 0.649330 0.685769 0.693461 0.714160 0.723927 0.731004 0.756112 0.788664 0.806917 0.846435 0.858406 0.867063 0.890326 0.898756 0.912477 0.924340 0.954671 1.003462 1.052989 1.060645 1.062911 1.067127 1.087013 1.090994 1.091634 1.110379 1.116422 1.132062 1.164845 1.199586 1.230535 1.247049 1.290624 1.301200 1.360317 1.417727 1.468615 1.522136 1.532942 22.426754 22.472497 22.473920 22.529495 22.544696 22.576862 22.622872 22.646504 31.490100 31.510993 31.536188 31.581843 31.587445</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="160">22.046622 22.045327 22.045198 22.045611 22.045283 15.956955 15.956945 15.957128 15.959671 15.957928 15.957964 15.956948 15.955060 1.799221 1.896007 1.897216 2.053088 2.069403 1.525591 1.506963 1.528491 1.601717 1.556826 1.580520 1.699702 1.576482 1.487445 1.521542 1.015998 1.400688 0.993530 1.560576 1.047606 1.265523 1.013298 1.280316 1.073503 1.268065 1.276220 1.167144 1.257171 1.134736 1.322024 1.975953 1.438697 1.913753 1.742418 1.928174 1.778402 1.832746 1.939371 1.400153 1.397281 1.764196 1.547596 1.144979 1.262313 1.084328 1.293661 1.338397 1.431492 0.618974 0.988251 1.105013 1.153188 1.047654 1.368443 1.212302 1.271213 1.394961 1.371945 1.438687 1.310019 1.773242 1.623733 1.925530 1.177582 1.142197 1.659203 1.426208 1.460859 1.683551 1.665614 2.130602 2.094311 1.884815 1.309726 1.027575 1.905126 1.658014 2.222990 1.821720 2.025075 2.542524 1.837312 1.469862 1.399729 3.037745 1.914279 2.748487 2.837965 2.124694 3.564932 2.259413 3.766646 2.159085 2.233436 2.137103 2.144757 2.102202 2.198296 2.140705 2.326897 2.174302 2.490939 2.456154 2.433608 2.757202 2.681277 2.897168 2.997027 2.874361 3.049617 3.012496 3.050712 2.484748 2.610027 2.612145 2.507279 2.519915 2.576691 2.596299 2.608694 2.603080 2.623472 2.634785 2.691721 2.758640 2.669862 2.827774 2.868591 2.773713 3.630191 3.798421 3.962010 4.202043 4.203703 57.396606 57.404374 57.402938 57.406096 57.394695 57.393473 57.380044 57.386723 80.072444 80.072822 80.074050 80.070406 80.070218</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">5.840812960614D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT704.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Tue May  2 10:51:31 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="28">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="28">N N N N N 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="28">-0.103692 -0.341138 -0.067023 -0.057851 -0.059609 0.070587 0.003917 -0.307356 0.027589 -0.624337 -0.622407 -0.727260 -0.757359 0.223659 0.225072 0.320490 0.207581 0.247990 0.249548 0.245676 0.209380 0.246664 0.222225 0.220772 0.228972 0.240045 0.238936 0.238929</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="44">-9.99092 -9.98810 -9.96227 -9.93146 -9.92208 -9.92003 -9.89656 -9.87762 -0.93061 -0.87756 -0.84608 -0.79647 -0.77821 -0.68893 -0.66260 -0.65010 -0.63239 -0.58089 -0.55663 -0.52756 -0.48837 -0.47763 -0.43582 -0.42160 -0.41735 -0.41204 -0.39419 -0.38272 -0.36384 -0.35384 -0.35214 -0.35036 -0.33997 -0.33661 -0.33146 -0.32899 -0.32245 -0.29028 -0.28886 -0.25993 -0.19458 -0.19359 -0.19200 -0.18287</array>
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                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5   N  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">7   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">8   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">9   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">10  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">11  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">12  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">13  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">14  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="160">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="160">1   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  H  1S|2S|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="160">1.15913 0.83115 0.81755 0.68288 0.94829 0.94815 1.19228 0.05411 0.06083 0.41872 1.15911 0.83120 0.82298 0.70277 0.96039 0.97281 1.19100 0.11285 0.11300 0.46885 1.15964 0.83041 0.87565 0.73565 0.93374 1.08935 0.94037 -0.03379 0.23236 0.34355 1.15972 0.83033 0.88212 0.74408 1.12266 0.90386 0.91756 0.29932 -0.09011 0.33329 1.15973 0.83036 0.88256 0.73880 0.99508 1.02601 0.92040 0.06502 0.17221 0.32553 1.17440 0.81430 0.78144 0.23764 0.87667 0.87701 0.79010 0.09298 0.05351 0.19968 1.17441 0.81428 0.78412 0.22655 0.87360 0.88820 0.77872 0.00346 0.23100 0.19417 1.17431 0.81435 0.73462 0.59963 0.86236 0.80764 0.96316 0.04735 0.08401 0.21507 1.17452 0.81415 0.78655 0.31960 0.86758 0.92017 0.72415 0.14122 -0.02546 0.21137 1.17427 0.81437 0.73711 0.68530 0.75473 0.96050 0.96541 0.08857 0.18896 0.23794 1.17427 0.81437 0.73690 0.68444 0.93995 0.77833 0.96297 0.17458 0.10689 0.23461 1.17423 0.81436 0.72267 0.69857 0.86397 0.92475 0.92499 0.12701 0.24643 0.22011 1.17419 0.81429 0.72798 0.70210 0.93494 0.87674 0.92650 0.21322 0.16444 0.21749 0.51280 0.25994 0.51263 0.25840 0.49064 0.18343 0.51392 0.28704 0.50948 0.24145 0.50926 0.23902 0.50951 0.24436 0.51380 0.28403 0.50941 0.24346 0.50953 0.26781 0.50962 0.26907 0.50930 0.26318 0.50766 0.25421 0.50520 0.25986 0.50706 0.25540</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="28">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="28">N N N N N 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="28">-0.113097 -0.334965 -0.106911 -0.102828 -0.115690 0.102266 0.031490 -0.302487 0.066138 -0.607162 -0.607299 -0.717081 -0.751894 0.227253 0.228976 0.325928 0.199040 0.249066 0.251723 0.246138 0.202170 0.247132 0.222661 0.221306 0.227519 0.238128 0.234941 0.237539</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">3.40045842e-01 9.51516231e-01 -3.15477220e-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">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.8643 2.4185 -0.0802</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.5696</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-64.8732 -73.1012 -79.6280</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-2.8896 0.0618 0.2417</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">7.6609 -0.5671 -7.0939 -2.8896 0.0618 0.2417</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">20.9963 0.4422 -1.8543 -18.4539 14.2743 -0.0219 -1.4949 -5.6012 -0.9964 -0.5395</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2430.5456 -1385.0691 -111.5201 -61.9820 -3.2032 -18.4499 0.9947 1.2544 3.6329 -622.5688 -458.3744 -260.1572 -0.7721 2.9022 1.0866</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-586.8535123</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.476E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.571E-4</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">5.6957206,-0.4216034,-5.2741172,-2.1483612,0.0459802,0.1797281</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C8H15N5)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.3400458 0.9515162 -0.0315477</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="N"
                        id="a1"
                        x3="-1.95845942"
                        y3="1.536373"
                        z3="0.00051131">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000027966 0.000079686 0.000041961</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000066243 -0.000183849 0.000074608</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000098111 -0.000477178 0.000200383</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000121765 0.000412803 -0.000083751</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000044921 0.000205396 -0.000120827</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000193376 -0.000100892 -0.000381619</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000211625 0.000320123 -0.000320801</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000253186 -0.000009260 0.000024904</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000160289 -0.000169953 0.000775122</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000180142 -0.000096679 0.000016332</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000055607 -0.000218959 0.000050712</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000074404 0.000063243 -0.000002584</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000030447 0.000038508 -0.000401638</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000012163 0.000022819 -0.000024085</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000031949 0.000038857 0.000027131</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000032425 -0.000008175 -0.000006484</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000037221 0.000047182 -0.000007963</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000038740 0.000033533 0.000062379</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000003044 0.000006350 -0.000037084</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000017621 0.000043400 0.000058548</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000037835 0.000037212 -0.000003701</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000013350 0.000007703 -0.000042981</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000068083 -0.000046394 0.000028095</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000072470 -0.000050354 -0.000027188</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000016688 -0.000008494 -0.000003176</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000002527 0.000034359 0.000055833</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000015187 -0.000054068 -0.000026747</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000000371 0.000033082 0.000074620</array>
                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a2"
                        x3="2.36499418"
                        y3="-0.31013231"
                        z3="-0.00052893"/>
                  <atom elementType="N"
                        id="a3"
                        x3="0.23433837"
                        y3="0.68560729"
                        z3="-0.0002159"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-1.71345222"
                        y3="-0.80654711"
                        z3="0.01590214"/>
                  <atom elementType="N"
                        id="a5"
                        x3="0.52399429"
                        y3="-1.75016494"
                        z3="0.0141494"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.1224911"
                        y3="0.44648246"
                        z3="0.00571002"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.00213624"
                        y3="-0.44826962"
                        z3="0.00447507"/>
                  <atom elementType="C"
                        id="a8"
                        x3="3.05967398"
                        y3="0.9853708"
                        z3="-0.01217324"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.83714675"
                        y3="-1.85696688"
                        z3="0.01591515"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.41871679"
                        y3="1.32804181"
                        z3="0.01214749"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.37832703"
                        y3="2.89109885"
                        z3="-0.00483092"/>
                  <atom elementType="C"
                        id="a12"
                        x3="4.58261631"
                        y3="0.77597562"
                        z3="0.0188682"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.42203194"
                        y3="-3.24714686"
                        z3="-0.00045115"/>
                  <atom elementType="H"
                        id="a14"
                        x3="2.76313811"
                        y3="1.55606302"
                        z3="-0.91381364"/>
                  <atom elementType="H"
                        id="a15"
                        x3="2.73012347"
                        y3="1.58597419"
                        z3="0.8574123"/>
                  <atom elementType="H"
                        id="a16"
                        x3="2.89787739"
                        y3="-1.18117089"
                        z3="0.00018928"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-3.91648764"
                        y3="2.31074685"
                        z3="-0.01350638"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-3.73539331"
                        y3="0.78005695"
                        z3="0.91743951"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-3.74030775"
                        y3="0.73049282"
                        z3="-0.85883071"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.74871772"
                        y3="3.05776811"
                        z3="0.88791987"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.19670853"
                        y3="3.62844772"
                        z3="-0.01703558"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.73495759"
                        y3="3.04327703"
                        z3="-0.88999998"/>
                  <atom elementType="H"
                        id="a23"
                        x3="4.89401771"
                        y3="0.23627774"
                        z3="0.93217698"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.92634091"
                        y3="0.20158854"
                        z3="-0.86128408"/>
                  <atom elementType="H"
                        id="a25"
                        x3="5.1002684"
                        y3="1.75061416"
                        z3="0.00881812"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.4436066"
                        y3="-3.23605631"
                        z3="0.40957187"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-1.4732975"
                        y3="-3.62128624"
                        z3="-1.0405704"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-0.78101746"
                        y3="-3.93881583"
                        z3="0.56923419"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a13 a28" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">166.11909999999995</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C8H15N5/c1-5-9-7-10-6(2)11-8(12-7)13(3)4/h9H,5H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,10,11,8,9,7,6,2,5,4,3,1/E:(3,4)/CRV:6.3,7.3,8.3,10.2,11.2,12.2/rA:28NNN2N2N2C3C3CC3CCCCHHHHHHHHHHHHHHH/rB:;;;;s1s3s4;s2s3s5;s2;s4s5;s1;s1;s8;s9;s8;s8;s2;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2023</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000033891</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">2-May-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">78</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C8H15N5)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#pfreq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="N"
                        id="a1"
                        x3="-1.95846"
                        y3="1.53637"
                        z3="0.00051"/>
                  <atom elementType="N"
                        id="a2"
                        x3="2.36499"
                        y3="-0.31013"
                        z3="-0.00053"/>
                  <atom elementType="N"
                        id="a3"
                        x3="0.23434"
                        y3="0.68561"
                        z3="-0.00022"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-1.71345"
                        y3="-0.80655"
                        z3="0.0159"/>
                  <atom elementType="N"
                        id="a5"
                        x3="0.52399"
                        y3="-1.75017"
                        z3="0.01415"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.12249"
                        y3="0.44648"
                        z3="0.00571"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.00214"
                        y3="-0.44827"
                        z3="0.00448"/>
                  <atom elementType="C"
                        id="a8"
                        x3="3.05967"
                        y3="0.98537"
                        z3="-0.01217"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.83715"
                        y3="-1.85697"
                        z3="0.01592"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.41872"
                        y3="1.32804"
                        z3="0.01215"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.37833"
                        y3="2.8911"
                        z3="-0.00483"/>
                  <atom elementType="C"
                        id="a12"
                        x3="4.58262"
                        y3="0.77598"
                        z3="0.01887"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.42203"
                        y3="-3.24715"
                        z3="-0.00045"/>
                  <atom elementType="H"
                        id="a14"
                        x3="2.76314"
                        y3="1.55606"
                        z3="-0.91381"/>
                  <atom elementType="H"
                        id="a15"
                        x3="2.73012"
                        y3="1.58597"
                        z3="0.85741"/>
                  <atom elementType="H"
                        id="a16"
                        x3="2.89788"
                        y3="-1.18117"
                        z3="0.00019"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-3.91649"
                        y3="2.31075"
                        z3="-0.01351"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-3.73539"
                        y3="0.78006"
                        z3="0.91744"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-3.74031"
                        y3="0.73049"
                        z3="-0.85883"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.74872"
                        y3="3.05777"
                        z3="0.88792"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.19671"
                        y3="3.62845"
                        z3="-0.01704"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.73496"
                        y3="3.04328"
                        z3="-0.8900"/>
                  <atom elementType="H"
                        id="a23"
                        x3="4.89402"
                        y3="0.23628"
                        z3="0.93218"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.92634"
                        y3="0.20159"
                        z3="-0.86128"/>
                  <atom elementType="H"
                        id="a25"
                        x3="5.10027"
                        y3="1.75061"
                        z3="0.00882"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.44361"
                        y3="-3.23606"
                        z3="0.40957"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-1.4733"
                        y3="-3.62129"
                        z3="-1.04057"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-0.78102"
                        y3="-3.93882"
                        z3="0.56923"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a13 a28" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
               </bondArray>
               <formula concise="C 8 H 15 N 5"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">166.11909999999995</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/C8H15N5/c1-5-9-7-10-6(2)11-8(12-7)13(3)4/h9H,5H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,10,11,8,9,7,6,2,5,4,3,1/E:(3,4)/CRV:6.3,7.3,8.3,10.2,11.2,12.2/rA:28NNN2N2N2C3C3CC3CCCCHHHHHHHHHHHHHHH/rB:;;;;s1s3s4;s2s3s5;s2;s4s5;s1;s1;s8;s9;s8;s8;s2;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/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-8196.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=000033891-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">000033891</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">14 14 14 14 14 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="28">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 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="28">2 2 2 2 2 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="28">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">0.000776 0.000157 0.148334 0.032800</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">NO YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.349881e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">802.9685477573</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">160</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">372</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">160</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">49</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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="-1.958459"
                                 y3="1.536373"
                                 z3="0.000511">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="2.364994"
                                 y3="-0.310132"
                                 z3="-0.000529">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="0.234338"
                                 y3="0.685607"
                                 z3="-0.000216">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-1.713452"
                                 y3="-0.806547"
                                 z3="0.015902">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="0.523994"
                                 y3="-1.750165"
                                 z3="0.014149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.122491"
                                 y3="0.446482"
                                 z3="0.00571">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.002136"
                                 y3="-0.44827"
                                 z3="0.004475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="3.059674"
                                 y3="0.985371"
                                 z3="-0.012173">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.837147"
                                 y3="-1.856967"
                                 z3="0.015915">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.418717"
                                 y3="1.328042"
                                 z3="0.012147">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.378327"
                                 y3="2.891099"
                                 z3="-0.004831">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="4.582616"
                                 y3="0.775976"
                                 z3="0.018868">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.422032"
                                 y3="-3.247147"
                                 z3="-0.000451">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="2.763138"
                                 y3="1.556063"
                                 z3="-0.913814">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="2.730123"
                                 y3="1.585974"
                                 z3="0.857412">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="2.897877"
                                 y3="-1.181171"
                                 z3="0.000189">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-3.916488"
                                 y3="2.310747"
                                 z3="-0.013506">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-3.735393"
                                 y3="0.780057"
                                 z3="0.91744">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-3.740308"
                                 y3="0.730493"
                                 z3="-0.858831">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.748718"
                                 y3="3.057768"
                                 z3="0.88792">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.196709"
                                 y3="3.628448"
                                 z3="-0.017036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.734958"
                                 y3="3.043277"
                                 z3="-0.8900">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.894018"
                                 y3="0.236278"
                                 z3="0.932177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.926341"
                                 y3="0.201589"
                                 z3="-0.861284">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="5.100268"
                                 y3="1.750614"
                                 z3="0.008818">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.443607"
                                 y3="-3.236056"
                                 z3="0.409572">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.473297"
                                 y3="-3.621286"
                                 z3="-1.04057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.781017"
                                 y3="-3.938816"
                                 z3="0.569234">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                        </bondArray>
                        <formula concise="C 8 H 15 N 5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">166.11909999999995</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H15N5/c1-5-9-7-10-6(2)11-8(12-7)13(3)4/h9H,5H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,10,11,8,9,7,6,2,5,4,3,1/E:(3,4)/CRV:6.3,7.3,8.3,10.2,11.2,12.2/rA:28NNN2N2N2C3C3CC3CCCCHHHHHHHHHHHHHHH/rB:;;;;s1s3s4;s2s3s5;s2;s4s5;s1;s1;s8;s9;s8;s8;s2;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="406">0.000000 4.701258 0.000000 2.352055 2.351848 0.000000 2.355746 4.108579 2.453705 0.000000 4.118749 2.337347 2.452976 2.428288 0.000000 1.373584 3.568621 1.377752 1.385432 2.745222 0.000000 3.564260 1.369850 1.369384 2.739144 1.386955 2.305347 0.000000 5.048309 1.470049 2.841219 5.098479 3.730084 4.216779 2.507801 0.000000 3.573840 3.556217 2.759171 1.367952 1.365326 2.321078 2.316791 4.823369 0.000000 1.475090 6.011247 3.709136 2.732108 5.002033 2.459643 4.764377 6.487493 4.099854 0.000000 1.473725 4.925480 2.732198 3.712859 5.016026 2.457990 4.100985 4.829876 4.778853 2.570336 0.000000 6.585150 2.469383 4.349259 6.491907 4.780567 5.714629 3.784022 1.537583 6.025465 8.020359 6.325120 0.000000 4.813504 4.792455 4.267331 2.457991 2.455236 3.705760 3.702746 6.164417 1.508297 4.991920 6.138403 7.227841 0.000000 4.809351 2.115489 2.826161 5.146470 4.099515 4.144250 2.821654 1.107510 5.047298 6.254976 4.445256 2.188363 6.435892 0.000000 4.766502 2.112960 2.788392 5.116410 4.087532 4.106881 2.802069 1.107026 5.028655 6.212023 4.396155 2.188831 6.429260 1.771786 0.000000 5.564984 1.021114 3.252584 4.626548 2.441162 4.337354 2.032485 2.172610 3.795702 6.796738 5.905026 2.582464 4.788514 2.888945 2.901735 0.000000 2.105642 6.806335 4.457647 3.817297 6.017446 3.358909 5.639624 7.100948 5.181993 1.101882 2.603679 8.636628 6.092017 6.782146 6.742494 7.656974 0.000000 2.137818 6.264655 4.075509 2.723661 5.035905 2.787433 4.978602 6.861434 4.020755 1.104593 3.295883 8.366404 4.734188 6.796071 6.515827 6.977681 1.800685 0.000000 2.136094 6.252543 4.066577 2.689943 5.009993 2.771472 4.962414 6.857226 3.986035 1.104123 3.313078 8.369199 4.683251 6.555868 6.748616 6.961169 1.800782 1.776969 0.000000 2.136729 4.671969 2.717045 4.077261 5.049702 2.781513 4.017246 4.428188 4.992277 3.299670 1.105075 5.863868 6.402695 4.223091 3.777492 5.661654 3.377185 3.756204 4.173363 0.000000 2.105671 6.026759 3.817144 4.461368 6.027659 3.358477 5.181959 5.883489 5.651484 2.605000 1.101627 7.355075 6.919119 5.449686 5.404631 7.006250 2.166561 3.369588 3.389611 1.800361 0.000000 2.135585 4.652549 2.699974 4.074218 5.037810 2.774135 4.001060 4.405087 4.984327 3.310357 1.104810 5.851776 6.390055 3.801190 4.145355 5.642330 3.380381 4.170325 3.792370 1.778032 1.800335 0.000000 7.036668 2.750358 4.773245 6.751719 4.887314 6.091051 4.059062 2.194939 6.169884 8.434451 6.875200 1.105612 7.273000 3.112903 2.551413 2.619607 9.100701 8.646540 8.831961 6.308980 7.917464 6.548660 0.000000 7.065749 2.750137 4.794852 6.772935 4.894526 6.115556 4.070779 2.195393 6.182631 8.465918 6.907663 1.105773 7.275758 2.552804 3.113489 2.601697 9.130329 8.861384 8.682773 6.589671 7.949463 6.334534 1.794088 0.000000 7.061982 3.424688 4.981124 7.277768 5.761750 6.357948 4.650784 2.179464 6.947488 8.529460 6.578228 1.103623 8.216940 2.520174 2.522857 3.666874 9.034165 8.935126 8.941434 6.057401 7.534773 6.043899 1.785594 1.785163 0.000000 4.814434 5.643745 4.766420 2.567220 3.342288 3.933133 4.450730 6.948699 2.153501 4.683992 6.232863 8.100423 1.100844 7.199024 7.086608 5.737735 5.754598 4.249212 4.361627 6.535571 6.882178 6.636143 8.134553 8.230954 9.051935 0.000000 5.284002 5.174737 4.748440 3.016051 2.933036 4.214796 4.157874 6.544212 2.152596 5.421136 6.594917 7.558598 1.106551 6.690919 6.956050 5.113170 6.497158 5.321908 4.910229 6.989553 7.357281 6.707027 7.701638 7.456667 8.553963 1.786845 0.000000 5.629166 4.836255 4.768701 3.314622 2.607943 4.434524 3.960113 6.271886 2.154857 5.916722 6.879976 7.162452 1.101747 6.704786 6.552439 4.632783 7.016253 5.578293 5.709573 7.003913 7.720841 7.133099 7.054726 7.194670 8.202024 1.812062 1.780883 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C8H15N5</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="-1.966174"
                                 y3="-1.482283"
                                 z3="0.002873">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="2.334676"
                                 y3="0.416271"
                                 z3="0.005131">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="0.216194"
                                 y3="-0.605112"
                                 z3="0.004149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-1.749466"
                                 y3="0.863436"
                                 z3="-0.010656">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="0.476428"
                                 y3="1.833989"
                                 z3="-0.008282">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.143423"
                                 y3="-0.382377"
                                 z3="-0.001503">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.97025"
                                 y3="0.537953"
                                 z3="0.00032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="3.044943"
                                 y3="-0.870761"
                                 z3="0.015695">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.885903"
                                 y3="1.924356"
                                 z3="-0.00988">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.428841"
                                 y3="-1.291583"
                                 z3="-0.008507">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.369733"
                                 y3="-2.829911"
                                 z3="0.007095">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="4.565245"
                                 y3="-0.642975"
                                 z3="-0.01527">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.487524"
                                 y3="3.307361"
                                 z3="0.007635">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="2.75538"
                                 y3="-1.445712"
                                 z3="0.916897">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="2.722605"
                                 y3="-1.474602"
                                 z3="-0.854351">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="2.857007"
                                 y3="1.293679"
                                 z3="0.005078">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-3.914713"
                                 y3="-2.280245"
                                 z3="0.016389">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-3.752172"
                                 y3="-0.746736"
                                 z3="-0.913342">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-3.75756"
                                 y3="-0.698656"
                                 z3="0.862968">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.73822"
                                 y3="-2.988254"
                                 z3="-0.885827">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.179154"
                                 y3="-3.577094"
                                 z3="0.018759">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.724512"
                                 y3="-2.975021"
                                 z3="0.892103">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.870046"
                                 y3="-0.098827"
                                 z3="-0.928166">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.902074"
                                 y3="-0.065185"
                                 z3="0.865321">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="5.094624"
                                 y3="-1.611301"
                                 z3="-0.006032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.508919"
                                 y3="3.284269"
                                 z3="-0.402335">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.543228"
                                 y3="3.680022"
                                 z3="1.048056">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.854944"
                                 y3="4.007173"
                                 z3="-0.561535">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                        </bondArray>
                        <formula concise="C 8 H 15 N 5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">166.11909999999995</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H15N5/c1-5-9-7-10-6(2)11-8(12-7)13(3)4/h9H,5H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,10,11,8,9,7,6,2,5,4,3,1/E:(3,4)/CRV:6.3,7.3,8.3,10.2,11.2,12.2/rA:28NNN2N2N2C3C3CC3CCCCHHHHHHHHHHHHHHH/rB:;;;;s1s3s4;s2s3s5;s2;s4s5;s1;s1;s8;s9;s8;s8;s2;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.0084036 0.5434912 0.3571429</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= 5886 NPrTT= 29721 LenC2= 5473 LenP2D= 18278.</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= 160 RedAO= T EigKep= 2.57D-03 NBF= 160</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160</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= 158 158 158 158 158 MxSgAt= 28 MxSgA2= 28.</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">-586.588084219236</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-586.648613632398</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.060529413161</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-586.832454874360</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.183841241962</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-586.839754061350</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.007299186990</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-586.851910763615</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.012156702264</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-586.853335474821</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001424711206</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-586.853375770431</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000040295610</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-586.853384611636</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008841205</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-586.853386136879</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001525244</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-586.853514936211</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000128799331</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-586.853515134138</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000197927</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-586.853515117582</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000016556</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-586.853515196919</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000079337</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-586.853515203719</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006800</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-586.853515203982</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000263</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-586.853515204025</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000043</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-586.853515204053</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000029</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">-586.853515204</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">5.840812802337e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.972382653909e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">9.984793107139e+02</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=85137794.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       97594 IEndB=       97594 NGot=   939524096 MDV=   856472863</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   856472863 LenY=   856446822</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=  12880 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=    28.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     29 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=1111111111111111111111111111</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= 939523652 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=85048467.</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= 12880 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 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 0 Test12= 6.25D-15 1.15D-09 XBig12= 2.91D+02 1.03D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 84 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 1 Test12= 6.25D-15 1.15D-09 XBig12= 1.23D+02 2.45D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 2 Test12= 6.25D-15 1.15D-09 XBig12= 3.44D-01 6.53D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 3 Test12= 6.25D-15 1.15D-09 XBig12= 1.51D-04 1.30D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">47 vectors produced by pass 4 Test12= 6.25D-15 1.15D-09 XBig12= 1.94D-08 1.42D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">7 vectors produced by pass 5 Test12= 6.25D-15 1.15D-09 XBig12= 2.49D-12 1.53D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">1 vectors produced by pass 6 Test12= 6.25D-15 1.15D-09 XBig12= 5.62D-16 2.17D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 4.44D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 391 with 87 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 128.73 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">167.133 4.122 144.602 -0.043 0.569 74.470</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">286.900 22.084 251.700 0.083 0.732 119.389</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">PT1139.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Tue May  2 10:56:25 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="49">-14.02698 -14.01460 -13.98060 -13.97629 -13.97540 -9.99092 -9.98810 -9.96227 -9.93146 -9.92208 -9.92003 -9.89656 -9.87763 -0.93061 -0.87756 -0.84608 -0.79647 -0.77821 -0.68893 -0.66260 -0.65010 -0.63239 -0.58089 -0.55663 -0.52756 -0.48837 -0.47763 -0.43582 -0.42160 -0.41735 -0.41204 -0.39419 -0.38272 -0.36384 -0.35384 -0.35214 -0.35036 -0.33997 -0.33661 -0.33146 -0.32899 -0.32245 -0.29028 -0.28886 -0.25993 -0.19458 -0.19359 -0.19200 -0.18287</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="111">-0.03922 -0.02290 0.07689 0.08263 0.08982 0.09051 0.09300 0.10386 0.11269 0.11975 0.13091 0.13954 0.14686 0.15417 0.16002 0.16289 0.16557 0.17910 0.18892 0.19623 0.19723 0.20381 0.20905 0.21491 0.22041 0.22191 0.24424 0.25540 0.26234 0.26968 0.27116 0.27923 0.28056 0.28463 0.29606 0.30485 0.30839 0.31284 0.33158 0.33417 0.34491 0.35464 0.36412 0.38827 0.39090 0.40134 0.40386 0.43017 0.44031 0.44960 0.46329 0.47916 0.50323 0.51542 0.56939 0.57282 0.60472 0.61534 0.63430 0.64933 0.68577 0.69346 0.71416 0.72393 0.73101 0.75611 0.78866 0.80692 0.84643 0.85840 0.86706 0.89033 0.89875 0.91248 0.92434 0.95467 1.00346 1.05299 1.06064 1.06291 1.06713 1.08701 1.09100 1.09163 1.11038 1.11642 1.13206 1.16485 1.19959 1.23053 1.24705 1.29063 1.30120 1.36032 1.41773 1.46862 1.52213 1.53295 22.42675 22.47250 22.47392 22.52950 22.54470 22.57686 22.62287 22.64650 31.49010 31.51099 31.53619 31.58184 31.58744</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="28">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="28">N N N N N 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="28">-0.113093 -0.334981 -0.106913 -0.102858 -0.115706 0.102298 0.031486 -0.302468 0.066162 -0.607149 -0.607327 -0.717068 -0.751892 0.227249 0.228973 0.325934 0.199035 0.249063 0.251721 0.246143 0.202174 0.247136 0.222657 0.221302 0.227513 0.238130 0.234941 0.237539</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="13">1 2 3 4 5 6 7 8 9 10 11 12 13</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="13">N N N N N C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="13">-0.113093 -0.009047 -0.106913 -0.102858 -0.115706 0.102298 0.031486 0.153754 0.066162 0.092669 0.088126 -0.045595 -0.041283</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">3.51464067e-01 -9.47340041e-01 3.07691172e-02</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.67132506e+02 4.12177214e+00 1.44602100e+02 -4.26715664e-02 5.69281275e-01 7.44702323e+01</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-86.1309 -34.1027 -19.1678 -8.1810 -0.0006 -0.0006 -0.0006 7.8608 8.8988</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="78">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="78">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="78">-86.0930 -33.9824 -18.9885 7.8298 74.9662 97.3343 104.0500 123.6691 193.4170 201.8583 212.7649 259.9321 273.2074 302.3532 307.8017 375.1759 431.7917 520.4200 532.7809 551.6300 584.0669 610.7316 677.5309 715.8196 794.2705 798.6059 871.6764 893.8749 898.6749 980.2447 1003.3798 1050.4634 1051.0053 1056.4891 1090.0410 1107.4797 1120.8498 1145.5051 1167.9617 1193.8021 1246.5667 1257.3337 1261.2098 1311.6606 1349.5178 1380.4360 1392.4052 1396.9060 1424.3762 1428.4597 1444.9454 1447.2457 1456.5835 1460.4002 1467.4791 1477.1709 1479.3228 1483.6419 1486.9163 1499.3556 1509.5042 1533.9577 1585.0623 2982.3917 2983.3296 2984.4777 2991.0006 2994.6526 3022.9451 3060.7515 3069.6418 3079.3860 3084.5662 3093.2099 3104.0724 3113.3479 3129.7803 3566.1454</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="78">1.1191 1.0724 1.0254 2.1330 2.3744 3.3945 2.5871 3.5772 3.0900 2.8488 5.6645 1.7526 2.6329 3.1038 2.8781 3.1697 4.1398 1.1328 4.5027 4.5156 4.4157 3.6744 5.5181 10.4847 1.1811 6.1331 4.8765 9.7755 2.2297 2.1417 2.9276 2.1308 1.6404 1.6045 2.1894 1.2349 1.3380 1.5212 3.3491 2.9346 4.2204 1.1151 4.3178 2.2011 1.9330 1.8516 1.6533 1.2462 1.6890 1.1546 1.5526 1.0450 1.1671 1.0472 1.6015 1.0408 1.1112 1.1315 1.1772 1.1127 1.8706 4.0832 5.2549 1.0473 1.0435 1.0381 1.0349 1.0400 1.1034 1.1004 1.1015 1.1011 1.0921 1.0985 1.1017 1.1000 1.1017 1.0771</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="78">0.0049 0.0007 0.0002 0.0001 0.0079 0.0189 0.0165 0.0322 0.0681 0.0684 0.1511 0.0698 0.1158 0.1672 0.1607 0.2629 0.4548 0.1808 0.7530 0.8096 0.8875 0.8075 1.4924 3.1653 0.4390 2.3046 2.1831 4.6020 1.0610 1.2125 1.7366 1.3853 1.0676 1.0551 1.5327 0.8924 0.9903 1.1761 2.6918 2.4641 3.8640 1.0386 4.0466 2.2311 2.0742 2.0788 1.8886 1.4328 2.0190 1.3881 1.9100 1.2896 1.4589 1.3160 2.0320 1.3381 1.4327 1.4674 1.5335 1.4738 2.5113 5.6608 7.7787 5.4883 5.4722 5.4477 5.4546 5.4949 5.9409 6.0739 6.1152 6.1517 6.1223 6.1925 6.2541 6.2822 6.3585 8.0705</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="78">0.4626 0.0697 0.1096 0.0484 1.9781 0.7578 1.7260 10.5513 1.5542 0.1296 0.0541 0.0280 3.0801 0.7126 0.1810 7.0894 9.9350 87.6854 2.6527 5.2286 6.9343 11.2384 1.3158 0.1868 10.8216 14.4929 2.7735 6.8025 3.9294 4.5026 6.9127 1.0311 10.5153 24.2583 0.9112 0.0094 1.1859 1.7571 12.0320 23.2922 3.6390 0.3281 2.8737 11.6537 25.7732 18.3916 42.3867 34.2810 185.9567 26.2559 138.8652 1.4619 57.2686 22.9213 148.2314 12.9217 50.5333 1.6253 36.6764 95.4504 42.3846 1219.3946 228.0536 0.8354 79.2933 33.3175 72.0253 10.3952 15.5682 19.5415 34.6486 51.2991 17.7044 32.2849 8.4965 44.9346 12.0975 58.8785</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="28">7 7 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="6552">0.00 0.00 0.06 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 -0.05 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.01 0.41 -0.02 -0.41 -0.28 0.02 0.39 -0.31 -0.27 -0.07 -0.23 0.00 0.00 0.24 0.26 0.06 -0.24 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.06 0.00 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.02 -0.01 -0.01 0.02 0.00 0.00 0.00 0.00 0.01 0.41 -0.09 -0.27 -0.08 0.09 0.26 -0.09 0.35 0.20 0.18 0.00 0.00 -0.52 -0.34 -0.19 0.19 -0.01 -0.01 -0.01 0.00 0.01 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 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                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,10,11,8,9,7,6,2,5,4,3,1/E:(3,4)/CRV:6.3,7.3,8.3,10.2,11.2,12.2/rA:28NNN2N2N2C3C3CC3CCCCHHHHHHHHHHHHHHH/rB:;;;;s1s3s4;s2s3s5;s2;s4s5;s1;s1;s8;s9;s8;s8;s2;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
