<?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-KIMIK2029</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000118559</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">28-Aug-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="1.2126"
                        y3="-0.0231"
                        z3="-0.0032"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-0.9781"
                        y3="0.8725"
                        z3="0.0277"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-0.6280"
                        y3="-1.5106"
                        z3="-0.0457"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-3.1939"
                        y3="1.7438"
                        z3="0.0568"/>
                  <atom elementType="C"
                        id="a5"
                        x3="3.5156"
                        y3="-0.3970"
                        z3="0.2902"/>
                  <atom elementType="C"
                        id="a6"
                        x3="3.3133"
                        y3="0.9973"
                        z3="-0.2772"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.2001"
                        y3="-1.0991"
                        z3="-0.0377"/>
                  <atom elementType="C" id="a8" x3="1.8487" y3="1.2913" z3="0.0391"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.1511"
                        y3="-0.2233"
                        z3="-0.0071"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.3070"
                        y3="0.6400"
                        z3="0.0221"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.9678"
                        y3="-1.6700"
                        z3="-0.0489"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.8645"
                        y3="-0.6218"
                        z3="-0.0160"/>
                  <atom elementType="H"
                        id="a13"
                        x3="4.3817"
                        y3="-0.9101"
                        z3="-0.1368"/>
                  <atom elementType="H"
                        id="a14"
                        x3="3.6508"
                        y3="-0.3412"
                        z3="1.3772"/>
                  <atom elementType="H"
                        id="a15"
                        x3="3.9917"
                        y3="1.7372"
                        z3="0.1564"/>
                  <atom elementType="H"
                        id="a16"
                        x3="3.4677"
                        y3="0.9841"
                        z3="-1.3630"/>
                  <atom elementType="H"
                        id="a17"
                        x3="2.2338"
                        y3="-1.5422"
                        z3="-1.0393"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.9889"
                        y3="-1.8844"
                        z3="0.6959"/>
                  <atom elementType="H"
                        id="a19"
                        x3="1.7454"
                        y3="1.7236"
                        z3="1.0406"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.4268"
                        y3="1.9840"
                        z3="-0.6968"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.3118"
                        y3="-2.6982"
                        z3="-0.0801"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.9335"
                        y3="-0.7947"
                        z3="-0.0208"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.7783"
                        y3="2.6665"
                        z3="0.0909"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-4.1089"
                        y3="1.6143"
                        z3="0.4707"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a24" order="S"/>
                  <bond atomRefs2="a4 a23" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
               </bondArray>
               <formula concise="C 8 H 12 N 4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">152.11239999999998</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/C8H12N4/c9-7-3-4-10-8(11-7)12-5-1-2-6-12/h3-4H,1-2,5-6,9H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,6,12,11,7,8,10,9,4,3,2,1/E:(1,2)(5,6)/CRV:3.3,4.3,7.3,8.3,10.2,11.2/rA:24NN2N2NCCCCC3C3C3C3HHHHHHHHHHHH/rB:;;;;s5;s1s5;s1s6;s1s2s3;s2s4;s3;s10s11;s5;s5;s6;s6;s7;s7;s8;s8;s11;s12;s4;s4;/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-29179.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=000118559.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">000118559</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="24">14 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="24">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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="24">2 2 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="24">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="25">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="25">1 1 1 2 2 3 3 4 4 4 5 5 5 5 6 6 6 7 7 8 8 10 11 11 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="25">7 8 9 9 10 9 11 10 23 24 6 7 13 14 8 15 16 17 18 19 20 12 12 21 22</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="25">1.4609 1.4608 1.3783 1.3733 1.3491 1.3733 1.3493 1.4164 1.0126 1.0126 1.5189 1.5268 1.0935 1.0968 1.5269 1.0935 1.0968 1.0958 1.0952 1.0957 1.0952 1.38 1.3798 1.0847 1.0829</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="25">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="44">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="44">7 7 8 9 9 10 10 23 6 6 6 7 7 13 5 5 5 8 8 15 1 1 1 5 5 17 1 1 1 6 6 19 1 1 2 2 2 4 3 3 12 10 10 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="44">1 1 1 2 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="44">8 9 9 10 11 23 24 24 7 13 14 13 14 14 8 15 16 15 16 16 5 17 18 17 18 18 6 19 20 19 20 20 2 3 3 4 12 12 12 21 21 11 22 22</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="44">111.6576 124.1768 124.1655 117.1016 117.1053 116.9984 118.4359 118.273 103.1297 112.9773 109.8737 112.5075 110.0266 108.2547 103.1277 112.9789 109.8783 112.4982 110.0239 108.262 103.8069 109.8904 112.4551 110.8408 110.6119 109.1626 103.7932 109.9016 112.4514 110.8384 110.616 109.1665 118.6752 118.6723 122.6524 118.8415 123.754 117.4044 123.7462 115.2763 120.9775 115.6404 123.0185 121.3411</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="44">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="63">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="63">8 8 8 9 9 9 7 7 7 9 9 9 7 7 8 8 10 10 9 9 11 11 9 9 23 23 24 24 7 7 7 13 13 13 14 14 14 6 6 6 13 13 13 14 14 14 5 5 5 15 15 15 16 16 16 2 2 4 4 3 3 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="63">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="63">7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 9 9 11 11 10 10 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="63">5 17 18 5 17 18 6 19 20 6 19 20 2 3 2 3 1 3 4 12 1 2 12 21 2 12 2 12 8 15 16 8 15 16 8 15 16 1 17 18 1 17 18 1 17 18 1 19 20 1 19 20 1 19 20 11 22 11 22 10 22 10 22</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="63">11.8738 -106.7146 131.4658 -167.9931 73.4184 -48.4011 11.9409 -106.6426 131.5274 -168.1922 73.2244 -48.6056 -179.9979 -0.0012 0.1516 -179.8517 179.9687 -0.0279 -179.9807 0.0091 -179.9757 0.0209 0.0058 179.9811 -0.4061 179.6035 -152.1015 27.9081 38.2293 159.9436 -79.0418 159.9552 -78.3305 42.6841 -79.0439 42.6704 163.685 -30.8905 87.0416 -151.7314 -152.9331 -35.001 86.2261 86.2748 -155.7931 -34.5661 -30.9282 87.0082 -151.7587 -152.9664 -35.03 86.203 86.2401 -155.8234 -34.5904 0.015 -179.954 -179.9951 0.0359 -0.0228 179.9468 -179.9968 -0.0272</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="63">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">142</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">144</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">24</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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= 4656 NPrTT= 23724 LenC2= 4393 LenP2D= 15330.</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= 144 RedAO= T EigKep= 1.99D-03 NBF= 144</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144</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 7 out of a maximum of 142</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="66">0.00603 0.00685 0.00725 0.01099 0.01433 0.01908 0.02065 0.02243 0.02330 0.02349 0.02357 0.02597 0.02669 0.03066 0.04055 0.04637 0.05005 0.05263 0.05613 0.05887 0.06153 0.06325 0.06923 0.06929 0.08089 0.08396 0.09092 0.09900 0.11352 0.15315 0.15998 0.16009 0.16093 0.20890 0.22168 0.22406 0.23824 0.24904 0.25001 0.25015 0.26696 0.28025 0.29329 0.29819 0.34028 0.34039 0.34156 0.34199 0.34218 0.34232 0.34413 0.34512 0.34727 0.35476 0.35685 0.36105 0.41295 0.45535 0.45650 0.46421 0.46852 0.49316 0.50768 0.51391 0.53290 0.55518</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-3.41237921D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00086709 0.00000107 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00006329 0.00006329 0.00006329</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="132">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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="132">2.80040 2.79764 2.58889 2.60575 2.58038 2.61768 2.57832 2.61226 1.92313 1.91878 2.93408 2.92534 2.08465 2.08985 2.92523 2.08479 2.08977 2.09442 2.08420 2.09530 2.08550 2.70392 2.65830 2.07218 2.06514 1.97597 2.15137 2.15582 2.03490 2.00540 2.06252 2.12103 2.09963 1.80767 1.97219 1.92010 1.95768 1.91971 1.88593 1.80760 1.97279 1.92006 1.95808 1.91887 1.88583 1.79778 1.92688 1.92871 1.95502 1.98604 1.86986 1.79939 1.92791 1.92915 1.95450 1.98335 1.87009 2.04061 2.04031 2.20226 2.02629 2.12797 2.12892 2.16727 2.01543 2.10048 2.02855 2.13226 2.12238 0.20520 -1.88500 2.33274 -2.94353 1.24945 -0.81599 0.19750 -1.89349 2.32304 -2.93693 1.25526 -0.81139 3.12475 -0.02031 -0.02471 3.11342 3.13351 -0.00426 -3.13796 0.00671 -3.13958 -0.00182 0.00574 -3.13807 0.00103 3.13954 -3.14126 -0.00274 0.64991 2.77316 -1.40037 2.77239 -1.38755 0.72211 -1.40139 0.72185 2.83151 -0.52104 1.54963 -2.60939 -2.65322 -0.58256 1.54161 1.53054 -2.68199 -0.55782 -0.51671 1.55586 -2.60524 -2.64978 -0.57721 1.54487 1.53440 -2.67621 -0.55413 -0.00323 3.13738 -3.14156 -0.00095 -0.00343 3.13914 3.14049 -0.00012</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="132">-0.00002 0.00000 0.00007 0.00009 -0.00004 -0.00004 0.00002 -0.00004 -0.00005 -0.00003 -0.00004 0.00009 0.00001 0.00001 0.00008 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00008 0.00006 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00005 0.00003 0.00001 -0.00003 0.00002 -0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00003 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00004 0.00000 -0.00004 0.00004 -0.00002 -0.00002 0.00000 0.00001 -0.00001 -0.00002 0.00003 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00006 0.00006 -0.00006 0.00006 0.00009 -0.00005 0.00004 0.00000 -0.00008 0.00006 -0.00002 -0.00003 -0.00004 0.00000 -0.00002 0.00002 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00003 0.00002 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="132">0.00004 0.00000 0.00018 0.00012 0.00024 0.00005 0.00010 0.00020 -0.00006 0.00003 -0.00003 0.00010 0.00002 -0.00002 0.00009 0.00002 -0.00002 0.00000 -0.00002 0.00000 -0.00002 -0.00003 0.00000 0.00002 0.00001 -0.00022 0.00009 0.00013 0.00021 0.00010 -0.00054 -0.00022 -0.00050 -0.00006 -0.00002 -0.00011 0.00015 0.00009 -0.00005 -0.00003 -0.00002 -0.00012 0.00015 0.00007 -0.00005 0.00020 -0.00016 -0.00010 0.00005 0.00004 -0.00003 0.00016 -0.00008 -0.00015 0.00004 0.00005 -0.00003 0.00021 0.00004 -0.00025 0.00028 -0.00014 -0.00016 0.00004 -0.00002 -0.00002 0.00003 -0.00010 0.00007 -0.00016 -0.00025 -0.00004 0.00010 0.00001 0.00021 0.00013 0.00003 0.00021 -0.00013 -0.00023 -0.00005 -0.00138 0.00061 -0.00110 0.00089 0.00125 -0.00095 0.00063 0.00028 -0.00121 0.00098 -0.00038 -0.00028 -0.00038 -0.00004 0.00268 0.00302 -0.00012 0.00003 -0.00012 0.00002 0.00017 0.00001 -0.00014 0.00001 -0.00015 0.00011 0.00006 0.00008 0.00008 0.00004 0.00006 -0.00001 -0.00006 -0.00004 -0.00007 -0.00005 -0.00002 -0.00011 -0.00008 -0.00005 -0.00019 -0.00017 -0.00014 0.00023 0.00029 -0.00013 -0.00007 -0.00018 -0.00024 -0.00028 -0.00034</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="132">-0.00014 -0.00005 -0.00014 -0.00002 -0.00044 -0.00018 -0.00014 -0.00010 0.00003 -0.00005 -0.00011 0.00011 -0.00001 0.00004 0.00012 -0.00001 0.00003 0.00001 0.00001 -0.00001 -0.00001 0.00008 0.00012 -0.00002 -0.00003 0.00019 -0.00006 -0.00014 -0.00012 0.00004 0.00024 -0.00043 0.00019 -0.00004 0.00018 0.00005 -0.00011 -0.00016 0.00006 -0.00001 0.00015 0.00007 -0.00013 -0.00013 0.00005 -0.00017 0.00010 0.00023 -0.00011 -0.00016 0.00011 -0.00017 0.00009 0.00016 -0.00009 -0.00012 0.00013 -0.00011 0.00000 0.00011 -0.00018 0.00018 0.00001 -0.00010 0.00006 0.00004 -0.00011 0.00025 -0.00014 0.00025 0.00042 0.00008 -0.00012 0.00005 -0.00029 -0.00013 0.00002 -0.00030 0.00024 0.00039 0.00007 -0.00004 0.00106 -0.00044 0.00065 0.00106 -0.00015 0.00085 -0.00055 -0.00070 0.00050 -0.00017 -0.00066 -0.00167 -0.00027 -0.00191 -0.00051 0.00026 0.00018 0.00039 0.00020 0.00012 0.00033 0.00044 0.00035 0.00057 -0.00029 -0.00032 -0.00038 -0.00043 -0.00046 -0.00051 -0.00032 -0.00035 -0.00041 -0.00007 -0.00011 -0.00009 -0.00017 -0.00021 -0.00019 -0.00006 -0.00010 -0.00008 0.00083 0.00063 -0.00065 -0.00086 -0.00045 -0.00025 0.00006 0.00026</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="132">-0.00010 -0.00005 0.00004 0.00011 -0.00020 -0.00013 -0.00004 0.00011 -0.00003 -0.00002 -0.00014 0.00021 0.00001 0.00002 0.00021 0.00000 0.00001 0.00000 -0.00002 -0.00001 -0.00003 0.00005 0.00012 0.00000 -0.00002 -0.00003 0.00003 0.00000 0.00009 0.00014 0.00012 -0.00023 0.00011 -0.00009 0.00016 -0.00006 0.00004 -0.00007 0.00001 -0.00004 0.00013 -0.00005 0.00002 -0.00006 0.00000 0.00003 -0.00006 0.00013 -0.00006 -0.00012 0.00008 -0.00001 0.00001 0.00001 -0.00005 -0.00007 0.00010 0.00010 0.00005 -0.00014 0.00011 0.00004 -0.00015 -0.00005 0.00004 0.00002 -0.00008 0.00015 -0.00007 0.00009 0.00017 0.00003 -0.00002 0.00006 -0.00008 0.00000 0.00005 -0.00009 0.00011 0.00016 0.00002 -0.00142 0.00166 -0.00154 0.00154 0.00231 -0.00110 0.00148 -0.00027 -0.00192 0.00149 -0.00054 -0.00095 -0.00205 -0.00030 0.00076 0.00251 0.00015 0.00021 0.00026 0.00022 0.00028 0.00034 0.00030 0.00036 0.00042 -0.00019 -0.00026 -0.00030 -0.00034 -0.00042 -0.00046 -0.00033 -0.00041 -0.00045 -0.00014 -0.00015 -0.00011 -0.00028 -0.00029 -0.00024 -0.00025 -0.00026 -0.00022 0.00107 0.00092 -0.00078 -0.00092 -0.00064 -0.00049 -0.00022 -0.00007</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="132">2.80029 2.79760 2.58894 2.60585 2.58017 2.61755 2.57828 2.61236 1.92310 1.91876 2.93394 2.92555 2.08466 2.08986 2.92544 2.08479 2.08978 2.09442 2.08418 2.09529 2.08547 2.70397 2.65842 2.07218 2.06512 1.97595 2.15140 2.15582 2.03498 2.00554 2.06265 2.12080 2.09974 1.80758 1.97236 1.92004 1.95772 1.91964 1.88593 1.80756 1.97292 1.92001 1.95810 1.91881 1.88584 1.79782 1.92683 1.92884 1.95496 1.98591 1.86993 1.79939 1.92792 1.92916 1.95446 1.98328 1.87019 2.04071 2.04036 2.20212 2.02640 2.12802 2.12877 2.16722 2.01547 2.10050 2.02847 2.13241 2.12230 0.20529 -1.88482 2.33278 -2.94355 1.24952 -0.81607 0.19750 -1.89344 2.32295 -2.93682 1.25542 -0.81137 3.12333 -0.01864 -0.02626 3.11496 3.13582 -0.00535 -3.13649 0.00644 -3.14150 -0.00033 0.00520 -3.13902 -0.00102 3.13924 -3.14049 -0.00023 0.65005 2.77336 -1.40011 2.77261 -1.38726 0.72245 -1.40109 0.72222 2.83193 -0.52122 1.54936 -2.60969 -2.65357 -0.58298 1.54115 1.53020 -2.68240 -0.55826 -0.51685 1.55571 -2.60534 -2.65006 -0.57750 1.54463 1.53415 -2.67648 -0.55435 -0.00216 3.13830 3.14084 -0.00188 -0.00407 3.13865 3.14027 -0.00020</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000092 0.000029 0.004427 0.000867</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">-7.404301e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="25">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="25">1 1 1 2 2 3 3 4 4 4 5 5 5 5 6 6 6 7 7 8 8 10 11 11 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="25">7 8 9 9 10 9 11 10 23 24 6 7 13 14 8 15 16 17 18 19 20 12 12 21 22</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="25">1.4819 1.4804 1.37 1.3789 1.3655 1.3852 1.3644 1.3823 1.0177 1.0154 1.5526 1.548 1.1032 1.1059 1.548 1.1032 1.1059 1.1083 1.1029 1.1088 1.1036 1.4309 1.4067 1.0966 1.0928</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="25">-DE/DX =    0.0|-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 =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="44">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="44">7 7 8 9 9 10 10 23 6 6 6 7 7 13 5 5 5 8 8 15 1 1 1 5 5 17 1 1 1 6 6 19 1 1 2 2 2 4 3 3 12 10 10 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="44">1 1 1 2 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="44">8 9 9 10 11 23 24 24 7 13 14 13 14 14 8 15 16 15 16 16 5 17 18 17 18 18 6 19 20 19 20 20 2 3 3 4 12 12 12 21 21 11 22 22</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="44">113.215 123.2643 123.5194 116.591 114.901 118.1739 121.5263 120.2997 103.5719 112.9984 110.0135 112.167 109.9911 108.0555 103.5679 113.0325 110.0114 112.1898 109.9433 108.0503 103.0054 110.4024 110.5067 112.0142 113.7915 107.1348 103.0977 110.4609 110.5322 111.9848 113.6377 107.1483 116.9183 116.9013 126.18 116.0979 121.9239 121.978 124.1753 115.4757 120.3489 116.2273 122.1695 121.6032</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="44">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="62">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="62">8 8 8 9 9 9 7 7 7 9 9 9 7 7 8 8 10 10 9 9 11 11 9 9 23 23 24 24 7 7 7 13 13 13 14 14 14 6 6 6 13 13 13 14 14 14 5 5 5 15 15 15 16 16 16 2 2 4 4 3 3 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="62">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="62">7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 9 9 11 11 10 10 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="62">5 17 18 5 17 18 6 19 20 6 19 20 2 3 2 3 1 3 4 12 1 2 12 21 2 12 2 12 8 15 16 8 15 16 8 15 16 1 17 18 1 17 18 1 17 18 1 19 20 1 19 20 1 19 20 11 22 11 22 10 22 10</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="62">11.757 -108.0025 133.6563 -168.6521 71.5884 -46.7528 11.3159 -108.4892 133.1003 -168.2738 71.9211 -46.4894 179.035 -1.1634 -1.416 178.3856 179.5368 -0.2439 -179.7919 0.3845 -179.8849 -0.1042 0.3291 -179.7984 0.0589 179.8824 -179.9807 -0.1572 37.237 158.8901 -80.2353 158.8464 -79.5005 41.374 -80.2939 41.3592 162.2338 -29.8533 88.787 -149.5072 -152.0185 -33.3782 88.3277 87.6932 -153.6665 -31.9606 -29.6051 89.1444 -149.2691 -151.8213 -33.0718 88.5147 87.9148 -153.3357 -31.7492 -0.1851 179.7585 180.0017 -0.0547 -0.1966 179.8595 179.9369</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="62">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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 =   -0.0001|-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 =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</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="1.2126"
                                 y3="-0.0231"
                                 z3="-0.0032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-0.9781"
                                 y3="0.8725"
                                 z3="0.0277">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-0.6280"
                                 y3="-1.5106"
                                 z3="-0.0457">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-3.1939"
                                 y3="1.7438"
                                 z3="0.0568">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="3.5156"
                                 y3="-0.3970"
                                 z3="0.2902">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="3.3133"
                                 y3="0.9973"
                                 z3="-0.2772">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.2001"
                                 y3="-1.0991"
                                 z3="-0.0377">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a8" x3="1.8487" y3="1.2913" z3="0.0391">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.1511"
                                 y3="-0.2233"
                                 z3="-0.0071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.3070"
                                 y3="0.6400"
                                 z3="0.0221">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.9678"
                                 y3="-1.6700"
                                 z3="-0.0489">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.8645"
                                 y3="-0.6218"
                                 z3="-0.0160">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="4.3817"
                                 y3="-0.9101"
                                 z3="-0.1368">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="3.6508"
                                 y3="-0.3412"
                                 z3="1.3772">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="3.9917"
                                 y3="1.7372"
                                 z3="0.1564">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="3.4677"
                                 y3="0.9841"
                                 z3="-1.3630">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.2338"
                                 y3="-1.5422"
                                 z3="-1.0393">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.9889"
                                 y3="-1.8844"
                                 z3="0.6959">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.7454"
                                 y3="1.7236"
                                 z3="1.0406">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.4268"
                                 y3="1.9840"
                                 z3="-0.6968">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.3118"
                                 y3="-2.6982"
                                 z3="-0.0801">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.9335"
                                 y3="-0.7947"
                                 z3="-0.0208">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.7783"
                                 y3="2.6665"
                                 z3="0.0909">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.1089"
                                 y3="1.6143"
                                 z3="0.4707">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a24" order="S"/>
                           <bond atomRefs2="a4 a23" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                        </bondArray>
                        <formula concise="C 8 H 12 N 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">152.11239999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H12N4/c9-7-3-4-10-8(11-7)12-5-1-2-6-12/h3-4H,1-2,5-6,9H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,6,12,11,7,8,10,9,4,3,2,1/E:(1,2)(5,6)/CRV:3.3,4.3,7.3,8.3,10.2,11.2/rA:24NN2N2NCCCCC3C3C3C3HHHHHHHHHHHH/rB:;;;;s5;s1s5;s1s6;s1s2s3;s2s4;s3;s10s11;s5;s5;s6;s6;s7;s7;s8;s8;s11;s12;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="300">0.000000 2.366901 0.000000 2.366912 2.409797 0.000000 4.747924 2.381130 4.145536 0.000000 2.351530 4.676952 4.303761 7.046623 0.000000 2.351432 4.304028 4.677286 6.558389 1.518862 0.000000 1.460864 3.740647 2.857892 6.098053 1.526762 2.385680 0.000000 1.460842 2.857678 3.740572 5.062893 2.385784 1.526936 2.417311 0.000000 1.378323 1.373287 1.373341 3.623837 3.682832 3.683054 2.509204 2.509053 0.000000 3.581609 1.349097 2.729234 1.416393 5.920297 5.639594 4.831355 4.206462 2.322508 0.000000 3.581803 2.729410 1.349253 3.628846 5.639432 5.920864 4.206833 4.831430 2.322733 2.335851 0.000000 4.120843 2.406937 2.406819 2.389533 6.391398 6.391786 5.087088 5.086968 2.742521 1.379999 1.379810 0.000000 3.293602 5.650856 5.046384 8.029345 1.093494 2.190745 2.192013 3.360534 4.586370 6.867807 6.395414 7.252939 0.000000 2.819842 4.972015 4.658355 7.276029 1.096796 2.154653 2.163535 2.775452 4.047793 6.188249 5.947112 6.668499 1.774840 0.000000 3.293558 5.046106 5.650724 7.186293 2.190749 1.093475 3.360372 2.192039 4.586184 6.394959 6.867809 7.252729 2.691888 2.434402 0.000000 2.819394 4.659575 4.973285 6.853458 2.154716 1.096802 2.775419 2.163658 4.048703 5.948451 6.189973 6.670089 2.434534 3.049367 1.774912 0.000000 2.103335 4.157591 3.029544 6.438879 2.173031 2.862722 1.095754 3.056137 2.914221 5.148537 4.318642 5.280809 2.414028 3.047911 3.908245 2.830103 0.000000 2.134437 4.104885 2.745517 6.358750 2.169738 3.317402 1.095203 3.245938 2.798761 5.028057 4.031894 5.065220 2.714432 2.368026 4.173518 3.828082 1.785496 0.000000 2.103415 3.027836 4.156095 5.036363 2.862456 2.173113 3.055670 1.095699 2.912869 4.316651 5.146978 5.279061 3.908033 2.829708 2.414096 3.048027 3.902559 3.632599 0.000000 2.134341 2.746612 4.105894 4.687908 3.317592 2.169913 3.246215 1.095163 2.799576 4.032917 5.029394 5.066452 4.173829 3.828081 2.714327 2.368311 3.633544 4.149709 1.785462 0.000000 4.425321 3.813171 2.060767 4.530806 6.276244 6.733299 4.787083 5.765421 3.286196 3.339768 1.084668 2.149656 6.928453 6.575087 7.711214 6.971928 4.787367 4.445275 6.104847 6.023325 0.000000 5.203655 3.393567 3.382228 2.645187 7.466189 7.469479 6.141172 6.147261 3.825341 2.169264 2.151956 1.082903 8.316810 7.725391 8.321701 7.729385 6.295370 6.064316 6.302246 6.075440 2.501348 0.000000 4.813532 2.542273 4.700065 1.012552 7.002709 6.326873 6.243456 4.827317 3.906754 2.081720 4.413806 3.291166 8.006842 7.213470 6.833798 6.629993 6.641660 6.618377 4.717505 4.332337 5.387659 3.650598 0.000000 5.587846 3.247834 4.706202 1.012575 7.887389 7.485259 6.886544 5.981940 4.389675 2.096985 3.954860 2.604909 8.878735 8.053488 8.107627 7.820772 7.243855 7.033831 5.882989 5.669542 4.704318 2.464877 1.738352 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">2.2786822 0.5609565 0.4577289</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="39">-9.97203 -9.92513 -9.91772 -9.91607 -9.89282 -9.89223 -9.88577 -0.91370 -0.86399 -0.82944 -0.78020 -0.73194 -0.68542 -0.66714 -0.59757 -0.57815 -0.53168 -0.52741 -0.48654 -0.48195 -0.44967 -0.44208 -0.42925 -0.39380 -0.38712 -0.37950 -0.36764 -0.35983 -0.34996 -0.34384 -0.30522 -0.30421 -0.29407 -0.28618 -0.26121 -0.23525 -0.19722 -0.17679 -0.16902</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="100">-0.03580 -0.01424 0.07010 0.08577 0.10326 0.10651 0.11281 0.11706 0.12509 0.13155 0.14262 0.14835 0.15295 0.16667 0.17095 0.17894 0.19033 0.19916 0.21121 0.22291 0.22641 0.23927 0.24747 0.25541 0.27359 0.28163 0.28362 0.29132 0.29740 0.30296 0.30606 0.32156 0.34794 0.35271 0.35757 0.35927 0.38815 0.39900 0.40302 0.40769 0.41039 0.42024 0.43495 0.45042 0.45822 0.47006 0.48229 0.49135 0.50953 0.52924 0.55738 0.59370 0.61799 0.62801 0.63276 0.64899 0.70009 0.72601 0.73986 0.75774 0.77958 0.78991 0.83817 0.88224 0.88878 0.90600 0.91590 0.93742 0.95669 0.96449 0.97588 1.01229 1.03884 1.08135 1.08894 1.11993 1.13245 1.14225 1.17034 1.20747 1.21459 1.25795 1.33913 1.38051 1.40187 1.45372 1.52002 1.55390 22.35582 22.46748 22.51017 22.53947 22.57891 22.62553 22.68129 22.71931 31.48109 31.51833 31.56570 31.59142</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="144">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</array>
                     <array dataType="xsd:string"
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                        <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>
                     </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="144">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="144">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   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  H  1S|2S|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</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="144">1.15911 0.83114 0.81995 0.66507 0.95665 0.94897 1.20112 0.05875 0.05459 0.40275 1.15957 0.83051 0.87126 0.71387 0.94002 1.11226 0.93028 -0.05576 0.26600 0.32028 1.15963 0.83045 0.87804 0.71930 1.01533 1.04843 0.90104 0.05199 0.14398 0.31597 1.15913 0.83127 0.82208 0.75921 0.98394 0.96049 1.18791 0.18777 0.20672 0.53658 1.17424 0.81423 0.72525 0.61343 0.89656 0.86843 0.92349 0.14515 0.08868 0.21037 1.17424 0.81423 0.72530 0.61324 0.87733 0.88688 0.92404 0.10984 0.12247 0.21110 1.17428 0.81426 0.73696 0.59788 0.81692 0.87410 0.96456 0.04573 0.09436 0.24427 1.17428 0.81426 0.73688 0.59795 0.86777 0.82512 0.96288 0.06549 0.08216 0.24241 1.17436 0.81441 0.77963 0.25444 0.87154 0.87942 0.80476 -0.02096 0.20435 0.20017 1.17442 0.81418 0.78067 0.22982 0.87919 0.90172 0.77291 -0.03108 0.09060 0.18764 1.17442 0.81414 0.77342 0.44758 0.88329 0.97658 0.73714 0.11101 0.16373 0.21657 1.17418 0.81424 0.74586 0.45141 0.93868 0.91230 0.84930 0.18580 -0.00596 0.27978 0.51802 0.24784 0.51824 0.25949 0.51811 0.24877 0.51813 0.25862 0.51896 0.25485 0.51654 0.23455 0.51920 0.25675 0.51701 0.23722 0.52293 0.23688 0.51607 0.25025 0.49490 0.19496 0.49876 0.20066</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.0326 1.6002 0.8311</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.8034</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-51.5170 -69.2531 -72.9095</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-2.0138 -3.5904 1.4055</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">13.0429 -4.6932 -8.3497 -2.0138 -3.5904 1.4055</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-53.7593 12.5049 -0.5928 -19.3582 9.6249 14.7011 4.3078 -1.0561 2.8433 -6.1280</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2163.3302 -598.3469 -107.2388 -54.4359 -64.0616 -21.2158 4.0260 1.5238 -0.8473 -444.4227 -442.7385 -130.4995 33.0287 -8.8488 1.3812</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="N"
                                 id="a1"
                                 x3="1.197479"
                                 y3="-0.028624"
                                 z3="0.011735">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-0.962067"
                                 y3="0.876709"
                                 z3="0.08517">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-0.585267"
                                 y3="-1.555332"
                                 z3="-0.050905">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-3.10838"
                                 y3="1.785529"
                                 z3="0.144325">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="3.524683"
                                 y3="-0.403632"
                                 z3="0.273323">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="3.300381"
                                 y3="1.028578"
                                 z3="-0.28271">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.191476"
                                 y3="-1.12665"
                                 z3="-0.036814">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.814962"
                                 y3="1.316514"
                                 z3="0.044114">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.156083"
                                 y3="-0.240033"
                                 z3="0.017014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.310041"
                                 y3="0.658842"
                                 z3="0.080159">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.939834"
                                 y3="-1.718632"
                                 z3="-0.045421">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.86322"
                                 y3="-0.659198"
                                 z3="0.016163">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="4.390268"
                                 y3="-0.912643"
                                 z3="-0.183416">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="3.68792"
                                 y3="-0.364013"
                                 z3="1.36639">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="3.977762"
                                 y3="1.776033"
                                 z3="0.164014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="3.454313"
                                 y3="1.037805"
                                 z3="-1.377763">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.197992"
                                 y3="-1.597848"
                                 z3="-1.039959">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.932857"
                                 y3="-1.914372"
                                 z3="0.690525">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.691785"
                                 y3="1.775531"
                                 z3="1.045882">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.323549"
                                 y3="1.985606"
                                 z3="-0.683047">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.289984"
                                 y3="-2.756574"
                                 z3="-0.095407">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.941258"
                                 y3="-0.838381"
                                 z3="0.01581">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.653527"
                                 y3="2.694764"
                                 z3="0.189772">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.121566"
                                 y3="1.718921"
                                 z3="0.146045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a23" order="S"/>
                           <bond atomRefs2="a4 a24" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                        </bondArray>
                        <formula concise="C 8 H 12 N 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">152.11239999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H12N4/c9-7-3-4-10-8(11-7)12-5-1-2-6-12/h3-4H,1-2,5-6,9H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,6,12,11,7,8,10,9,4,3,2,1/E:(1,2)(5,6)/CRV:3.3,4.3,7.3,8.3,10.2,11.2/rA:24NN2N2NCCCCC3C3C3C3HHHHHHHHHHHH/rB:;;;;s5;s1s5;s1s6;s1s2s3;s2s4;s3;s10s11;s5;s5;s6;s6;s7;s7;s8;s8;s11;s12;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="300">0.000000 2.342789 0.000000 2.347966 2.464816 0.000000 4.674308 2.331547 4.191130 0.000000 2.371695 4.669647 4.280563 6.986172 0.000000 2.372039 4.280989 4.672107 6.467423 1.552646 0.000000 1.481906 3.738069 2.809674 6.049965 1.548025 2.436215 0.000000 1.480450 2.811940 3.744012 4.946647 2.436101 1.547963 2.473330 0.000000 1.369983 1.378901 1.385216 3.582620 3.693305 3.694098 2.509984 2.511692 0.000000 3.574912 1.365476 2.809732 1.382348 5.933816 5.634290 4.844102 4.177258 2.334845 0.000000 3.564005 2.776486 1.364386 3.698736 5.629544 5.921430 4.173517 4.828936 2.317740 2.409399 0.000000 4.109371 2.445027 2.448801 2.460329 6.398184 6.397492 5.076542 5.078348 2.739396 1.430850 1.406710 0.000000 3.318655 5.649904 5.018621 7.976044 1.103150 2.228464 2.214041 3.413666 4.600205 6.887176 6.382700 7.260659 0.000000 2.854798 4.980291 4.657048 7.232128 1.105899 2.192949 2.188593 2.842633 4.075850 6.219017 5.958173 6.695349 1.787788 0.000000 3.318124 5.021645 5.653797 7.086176 2.228939 1.103221 3.414194 2.214326 4.601610 6.386832 6.875645 7.263006 2.742234 2.471743 0.000000 2.856794 4.655163 4.980273 6.778259 2.192892 1.105858 2.842141 2.187895 4.075934 5.957931 6.202411 6.688354 2.471178 3.090314 1.787752 0.000000 2.137650 4.168372 2.954076 6.403699 2.216070 2.947338 1.108318 3.132959 2.915909 5.164270 4.257382 5.254744 2.451376 3.087515 4.000026 2.939238 0.000000 2.134849 4.066592 2.649448 6.277075 2.233898 3.387958 1.102910 3.297025 2.760561 4.999616 3.946855 5.003257 2.793941 2.437345 4.251816 3.912542 1.779060 0.000000 2.137469 2.962056 4.181215 4.884106 2.950444 2.216005 3.137607 1.108787 2.921590 4.265469 5.156430 5.266526 4.002408 2.943626 2.450180 3.086228 3.998333 3.714805 0.000000 2.134417 2.654025 4.072029 4.512934 3.386457 2.232496 3.295004 1.103600 2.762764 3.942812 4.977712 5.001292 4.249029 3.912947 2.793972 2.433334 3.705831 4.179447 1.780147 0.000000 4.428949 3.872559 2.085911 4.621465 6.283522 6.753861 4.769022 5.784470 3.301386 3.419984 1.096552 2.177162 6.930628 6.602767 7.739281 7.002763 4.730407 4.377143 6.139788 5.990927 0.000000 5.202148 3.438302 3.432368 2.755921 7.483020 7.484383 6.139731 6.146417 3.832175 2.215104 2.187302 1.092827 8.334239 7.762310 8.340744 7.756068 6.275495 6.009844 6.294819 6.015105 2.533484 0.000000 4.720041 2.485418 4.732752 1.017677 6.912114 6.200680 6.174836 4.678481 3.857474 2.067602 4.476912 3.364993 7.922607 7.138242 6.694679 6.519846 6.593633 6.521488 4.523234 4.133019 5.470885 3.764522 0.000000 5.600374 3.270391 4.823373 1.015374 7.936406 7.466304 6.927135 5.951024 4.424839 2.099935 4.075951 2.693650 8.915435 8.174101 8.099549 7.757567 7.234941 7.081899 5.882852 5.514325 4.841802 2.566955 1.763326 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">2.1699757 0.5698124 0.4588904</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= 142 142 142 142 142 MxSgAt= 24 MxSgA2= 24.</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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= 4656 NPrTT= 23724 LenC2= 4394 LenP2D= 15326.</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= 144 RedAO= T EigKep= 2.01D-03 NBF= 144</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144</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= 142 142 142 142 142 MxSgAt= 24 MxSgA2= 24.</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">-530.144233062943</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-530.197937217122</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.053704154179</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-530.347447029808</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.149509812685</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-530.348997161498</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001550131691</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-530.359790855412</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.010793693913</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-530.360560271403</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000769415991</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-530.360589041399</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000028769996</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-530.360593644082</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004602683</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-530.360647435137</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000053791055</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-530.360647382268</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000052869</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-530.360647639304</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000257036</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-530.360647715549</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000076245</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-530.360647728722</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000013174</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-530.360647729359</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000637</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-530.360647729415</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000056</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-530.360647729408</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">-530.360647729</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">5.283566281654e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.620682213593e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">8.692246657049e+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=56108794.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       82534 IEndB=       82534 NGot=   939524096 MDV=   884939543</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   884939543 LenY=   884918366</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=  10440 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">-1.28136856e-02 6.29566669e-01 3.26964242e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="24">7 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.018265227 -0.001635124 0.000135890</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011153304 0.015437376 -0.000239521</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.021308914 -0.011552979 -0.000356817</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.019833415 -0.009186622 0.000077904</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006910029 -0.004092450 0.003549407</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005373045 0.006159450 -0.003435419</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002145079 -0.011892973 0.002049764</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000916969 0.011044793 -0.002249446</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002614758 0.000267384 -0.002186833</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015816969 0.047096408 0.003397326</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007990541 -0.015056503 0.000380410</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.019350857 -0.023362804 0.000707095</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004570189 -0.004009715 -0.001574550</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001319628 -0.000558947 0.005993075</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003296850 0.005229127 0.001583961</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001041788 0.000940873 -0.005925813</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000773458 -0.006791011 -0.005792382</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006070509 -0.005092881 0.000061711</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002661972 0.006431844 0.006106012</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007213991 0.003294987 -0.000453915</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002680061 -0.007829437 -0.000352008</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006124205 -0.000019645 -0.000992483</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002788581 0.005841542 0.001091284</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005242389 -0.000662691 -0.001574653</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.047096408</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.009522643</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">-530.371558101699</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-530.371577647910</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000019546210</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-530.371576637282</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001010628</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-530.371577924291</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001287009</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-530.371577943021</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000018730</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-530.371577946660</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003640</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-530.371577947007</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000347</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-530.371577947048</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000040</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-530.371577947066</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000018</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">-530.371577947</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">5.278221567039e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.612514024915e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">8.655605934451e+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=56108794.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       82534 IEndB=       82534 NGot=   939524096 MDV=   884939543</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   884939543 LenY=   884918366</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=  10440 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="144">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="144">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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="144">-14.009811 -14.009467 -13.974845 -13.970434 -9.977611 -9.976811 -9.927002 -9.920403 -9.918358 -9.897224 -9.896488 -9.890649 -0.905808 -0.859157 -0.826396 -0.776545 -0.720997 -0.672286 -0.660458 -0.590287 -0.575492 -0.529036 -0.525661 -0.485473 -0.481499 -0.441565 -0.434425 -0.422277 -0.395994 -0.379634 -0.371606 -0.363148 -0.353505 -0.342934 -0.339695 -0.305113 -0.304577 -0.296599 -0.283855 -0.255087 -0.234650 -0.195699 -0.180815 -0.164999 -0.035002 -0.011465 0.065153 0.087027 0.098293 0.102601 0.104851 0.114345 0.117764 0.129469 0.138582 0.145006 0.151197 0.160138 0.168899 0.177508 0.192940 0.195778 0.213536 0.217879 0.227725 0.241566 0.248132 0.250968 0.264560 0.277049 0.284234 0.293801 0.299632 0.304280 0.304591 0.323334 0.345614 0.350209 0.360074 0.362779 0.383982 0.393134 0.400866 0.403134 0.404281 0.416806 0.428146 0.440679 0.446500 0.458276 0.470809 0.484491 0.504823 0.521384 0.555262 0.566805 0.592018 0.609965 0.630387 0.661229 0.698285 0.720955 0.735004 0.753703 0.785599 0.801698 0.843842 0.874826 0.887978 0.904292 0.913811 0.938312 0.947834 0.957227 0.978530 1.016593 1.053852 1.082147 1.099715 1.113851 1.122527 1.160340 1.185345 1.200763 1.202198 1.254798 1.333778 1.383681 1.403850 1.453706 1.519154 1.551086 22.357984 22.471788 22.511686 22.531416 22.579033 22.622899 22.664045 22.689645 31.479505 31.520497 31.569968 31.589510</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="144">22.046100 22.045539 22.045585 22.046026 15.957499 15.958197 15.956219 15.958807 15.958803 15.957834 15.957692 15.954895 1.816028 1.850429 1.866945 2.080045 1.556483 1.730854 1.486074 1.660909 1.687693 1.531143 1.432636 1.409029 1.357725 1.116703 1.382838 1.430834 1.476108 1.154934 0.990807 1.396071 1.455841 1.235432 1.486079 1.293135 1.311408 1.333298 1.111156 1.299817 1.884633 1.712795 1.876294 1.653707 1.727490 1.791380 1.329413 1.057093 1.297279 1.973993 1.479477 1.126074 1.420932 1.295206 1.303184 1.177272 1.491612 1.314522 1.397165 1.367828 1.468134 1.196334 1.320454 1.447807 1.403978 1.137786 1.280100 1.387206 1.669281 1.630203 1.414376 1.473148 1.772796 1.370604 1.852391 1.726761 1.570945 1.403322 1.384069 1.829642 1.690786 2.216360 1.876980 1.675617 1.455332 2.519323 2.166249 2.660226 2.289490 2.317609 2.145845 2.132244 2.668896 2.255476 1.938911 2.910552 2.938121 2.652276 2.188480 2.046112 2.128285 2.201426 2.258665 2.427256 2.505575 2.583020 2.612328 2.880076 2.949164 2.960328 2.728929 3.063095 2.874428 2.963849 3.068277 2.793981 2.589967 2.644970 2.561395 2.601757 2.628691 2.640682 2.746913 2.766494 2.673737 2.949969 2.980663 3.231429 3.024447 3.742417 4.090050 4.005967 57.404964 57.401252 57.413184 57.398670 57.409133 57.392044 57.369706 57.388483 80.070768 80.071710 80.074335 80.070087</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">5.278221567039D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT777.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-08-28T15:27:41.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="24">N N N N C C C C C C C C H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="24">-0.098077 -0.088299 -0.064153 -0.635098 -0.459818 -0.458653 -0.363321 -0.369201 0.037871 0.199932 -0.297880 -0.345589 0.234142 0.222278 0.233126 0.223250 0.226182 0.248917 0.224044 0.245767 0.240195 0.233675 0.310133 0.300575</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="39">-9.97681 -9.92700 -9.92040 -9.91836 -9.89722 -9.89649 -9.89065 -0.90581 -0.85916 -0.82640 -0.77655 -0.72100 -0.67229 -0.66046 -0.59029 -0.57549 -0.52904 -0.52566 -0.48547 -0.48150 -0.44157 -0.43443 -0.42228 -0.39599 -0.37963 -0.37161 -0.36315 -0.35350 -0.34293 -0.33969 -0.30511 -0.30458 -0.29660 -0.28385 -0.25509 -0.23465 -0.19570 -0.18082 -0.16500</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="100">-0.03500 -0.01146 0.06515 0.08703 0.09829 0.10260 0.10485 0.11434 0.11776 0.12947 0.13858 0.14501 0.15120 0.16014 0.16890 0.17751 0.19294 0.19578 0.21354 0.21788 0.22772 0.24157 0.24813 0.25097 0.26456 0.27705 0.28423 0.29380 0.29963 0.30428 0.30459 0.32333 0.34561 0.35021 0.36007 0.36278 0.38398 0.39313 0.40087 0.40313 0.40428 0.41681 0.42815 0.44068 0.44650 0.45828 0.47081 0.48449 0.50482 0.52138 0.55526 0.56680 0.59202 0.60997 0.63039 0.66123 0.69829 0.72095 0.73500 0.75370 0.78560 0.80170 0.84384 0.87483 0.88798 0.90429 0.91381 0.93831 0.94783 0.95723 0.97853 1.01659 1.05385 1.08215 1.09971 1.11385 1.12253 1.16034 1.18534 1.20076 1.20220 1.25480 1.33378 1.38368 1.40385 1.45371 1.51915 1.55109 22.35798 22.47179 22.51169 22.53142 22.57903 22.62290 22.66405 22.68964 31.47951 31.52050 31.56997 31.58951</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="144">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="144">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</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="144">-14.00981 -14.00947 -13.97485 -13.97043 -9.97761 -9.97681 -9.92700 -9.92040 -9.91836 -9.89722 -9.89649 -9.89065 -0.90581 -0.85916 -0.82640 -0.77655 -0.72100 -0.67229 -0.66046 -0.59029 -0.57549 -0.52904 -0.52566 -0.48547 -0.48150 -0.44157 -0.43443 -0.42228 -0.39599 -0.37963 -0.37161 -0.36315 -0.35350 -0.34293 -0.33969 -0.30511 -0.30458 -0.29660 -0.28385 -0.25509 -0.23465 -0.19570 -0.18082 -0.16500 -0.03500 -0.01146 0.06515 0.08703 0.09829 0.10260 0.10485 0.11434 0.11776 0.12947 0.13858 0.14501 0.15120 0.16014 0.16890 0.17751 0.19294 0.19578 0.21354 0.21788 0.22772 0.24157 0.24813 0.25097 0.26456 0.27705 0.28423 0.29380 0.29963 0.30428 0.30459 0.32333 0.34561 0.35021 0.36007 0.36278 0.38398 0.39313 0.40087 0.40313 0.40428 0.41681 0.42815 0.44068 0.44650 0.45828 0.47081 0.48449 0.50482 0.52138 0.55526 0.56680 0.59202 0.60997 0.63039 0.66123 0.69829 0.72095 0.73500 0.75370 0.78560 0.80170 0.84384 0.87483 0.88798 0.90429 0.91381 0.93831 0.94783 0.95723 0.97853 1.01659 1.05385 1.08215 1.09971 1.11385 1.12253 1.16034 1.18534 1.20076 1.20220 1.25480 1.33378 1.38368 1.40385 1.45371 1.51915 1.55109 22.35798 22.47179 22.51169 22.53142 22.57903 22.62290 22.66405 22.68964 31.47951 31.52050 31.56997 31.58951</array>
                        <matrix cols="144"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
                                rows="144">-0.00023 0.59304 0.00005 0.00004 -0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.06077 0.07367 -0.05419 0.00615 0.03267 -0.03897 -0.00356 -0.00906 0.00013 -0.03421 -0.00679 0.02014 -0.02592 0.00410 -0.01337 -0.00239 0.00806 -0.00149 -0.00072 -0.01636 0.01040 0.00470 0.00644 -0.01084 -0.00572 0.00058 -0.00053 -0.00026 0.01155 -0.00014 -0.00071 -0.00008 -0.00009 0.00023 -0.00403 -0.00498 -0.00317 -0.00794 -0.05588 -0.00585 -0.04461 0.00118 0.01149 -0.00547 0.00498 -0.00308 0.01884 0.01656 0.00970 0.00781 -0.00141 -0.00403 0.01735 -0.00512 0.00063 0.00146 -0.00635 -0.00107 0.01959 0.00392 0.03547 0.02364 0.04490 -0.01550 -0.01551 0.01075 0.00593 -0.02000 -0.01282 -0.00190 -0.00204 0.00191 0.00160 0.00509 0.00219 0.01292 -0.01050 0.00419 -0.00309 0.00341 -0.00471 0.00198 -0.00104 0.00608 -0.01109 0.02216 0.01792 0.00129 -0.00028 -0.01062 0.00028 0.00334 -0.00435 -0.00720 0.00382 -0.00825 -0.00711 0.00821 0.01051 0.00729 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                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="144">1.15915 0.83110 0.82117 0.67607 0.95765 0.93982 1.19336 0.06235 0.06663 0.40975 1.15962 0.83046 0.87396 0.72975 0.93531 1.09125 0.93872 -0.03443 0.26565 0.33033 1.15972 0.83036 0.88304 0.74263 1.00845 1.02241 0.90731 0.06643 0.13844 0.32262 1.15906 0.83134 0.81808 0.74173 0.97748 0.96718 1.20893 0.16948 0.21237 0.55002 1.17429 0.81425 0.72397 0.63415 0.88823 0.85314 0.91815 0.14503 0.09158 0.20875 1.17429 0.81425 0.72406 0.63359 0.86756 0.87366 0.91812 0.11258 0.12409 0.20860 1.17434 0.81427 0.73637 0.61528 0.80873 0.86118 0.95780 0.05231 0.09301 0.23925 1.17434 0.81427 0.73618 0.61443 0.86345 0.80940 0.95519 0.07185 0.08166 0.23623 1.17439 0.81438 0.78184 0.25666 0.87092 0.87900 0.79991 -0.02133 0.18932 0.20138 1.17446 0.81421 0.78170 0.23719 0.87556 0.89479 0.76288 -0.02176 0.07511 0.18419 1.17447 0.81417 0.77366 0.45889 0.87562 0.96313 0.73146 0.10093 0.15585 0.22325 1.17425 0.81432 0.74234 0.47252 0.92366 0.88356 0.85391 0.17888 0.00673 0.30146 0.51408 0.26036 0.51419 0.26606 0.51414 0.26112 0.51419 0.26571 0.51368 0.26230 0.51265 0.23733 0.51376 0.26418 0.51303 0.24275 0.51752 0.25109 0.51219 0.26836 0.48848 0.18965 0.49459 0.19415</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="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="24">N N N N C C C C C C C C H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="24">-0.117057 -0.120634 -0.081414 -0.635664 -0.451540 -0.450784 -0.352537 -0.356987 0.053534 0.221676 -0.271430 -0.351614 0.225560 0.219753 0.224748 0.220092 0.224021 0.250024 0.222066 0.244220 0.231386 0.219450 0.321866 0.311263</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-2.16695743e-01 8.08054051e-01 3.48467489e-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">-0.5508 2.0539 0.0886</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.1283</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-50.1618 -68.0792 -73.8543</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-3.7616 -0.4139 0.2314</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">13.8700 -4.0474 -9.8226 -3.7616 -0.4139 0.2314</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-67.3114 16.0997 -5.0736 -23.3907 16.9678 0.1637 5.5637 -0.9536 0.0575 -0.8975</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2088.9919 -618.5768 -109.1822 -89.4054 -0.4807 -30.5887 -0.1656 12.9112 -5.7512 -431.7829 -445.4068 -137.1096 10.2522 2.0125 1.8514</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">-530.3715779</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">7.959E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">6.621E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">10.3120127,-3.0091779,-7.3028349,-2.7966805,-0.3077425,0.1720538</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C8H12N4)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.2166957 0.8080541 0.0348467</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="1.19747942"
                        y3="-0.02862419"
                        z3="0.0117347">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000050733 -0.000030849 0.000106478</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000122212 -0.000002351 0.000057130</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000001620 0.000060149 0.000103487</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000005458 0.000038188 -0.000078921</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000087938 0.000057006 -0.000034423</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000084160 -0.000051497 0.000030532</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000088236 0.000005606 0.000009126</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000066761 0.000012452 0.000013825</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000037924 -0.000068140 -0.000371339</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000060252 0.000146091 0.000176179</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000045503 -0.000048744 0.000017849</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000108470 -0.000013611 -0.000033539</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000010626 -0.000010807 0.000001697</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000007585 0.000002236 0.000007256</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000007571 0.000004638 -0.000000725</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000004795 -0.000006612 -0.000006607</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000009534 0.000008207 -0.000017782</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000006383 -0.000003317 -0.000010612</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000003934 -0.000004208 0.000008039</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000004935 -0.000015520 0.000006806</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000013377 -0.000002145 -0.000014936</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000004217 -0.000011024 -0.000009863</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000013432 -0.000042875 0.000035522</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000033019 -0.000022876 0.000004822</array>
                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a2"
                        x3="-0.96206719"
                        y3="0.87670899"
                        z3="0.08516998"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-0.58526675"
                        y3="-1.55533208"
                        z3="-0.05090506"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-3.10838028"
                        y3="1.78552878"
                        z3="0.14432528"/>
                  <atom elementType="C"
                        id="a5"
                        x3="3.52468298"
                        y3="-0.40363216"
                        z3="0.27332268"/>
                  <atom elementType="C"
                        id="a6"
                        x3="3.30038122"
                        y3="1.02857836"
                        z3="-0.28270971"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.19147603"
                        y3="-1.12664982"
                        z3="-0.03681393"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.81496204"
                        y3="1.31651446"
                        z3="0.04411351"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.15608333"
                        y3="-0.24003331"
                        z3="0.01701389"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.3100414"
                        y3="0.65884193"
                        z3="0.08015941"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.93983422"
                        y3="-1.71863189"
                        z3="-0.04542066"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.86322048"
                        y3="-0.65919843"
                        z3="0.01616284"/>
                  <atom elementType="H"
                        id="a13"
                        x3="4.39026834"
                        y3="-0.91264266"
                        z3="-0.18341613"/>
                  <atom elementType="H"
                        id="a14"
                        x3="3.68792031"
                        y3="-0.36401333"
                        z3="1.36638983"/>
                  <atom elementType="H"
                        id="a15"
                        x3="3.97776208"
                        y3="1.77603311"
                        z3="0.1640145"/>
                  <atom elementType="H"
                        id="a16"
                        x3="3.45431336"
                        y3="1.03780456"
                        z3="-1.37776287"/>
                  <atom elementType="H"
                        id="a17"
                        x3="2.19799227"
                        y3="-1.59784825"
                        z3="-1.03995856"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.93285683"
                        y3="-1.91437151"
                        z3="0.6905246"/>
                  <atom elementType="H"
                        id="a19"
                        x3="1.69178453"
                        y3="1.7755313"
                        z3="1.04588196"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.32354866"
                        y3="1.98560605"
                        z3="-0.68304655"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.28998383"
                        y3="-2.75657406"
                        z3="-0.09540713"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.94125806"
                        y3="-0.83838051"
                        z3="0.01581038"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.65352695"
                        y3="2.69476414"
                        z3="0.18977193"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-4.12156561"
                        y3="1.71892051"
                        z3="0.1460451"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a23" order="S"/>
                  <bond atomRefs2="a4 a24" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">152.11239999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C8H12N4/c9-7-3-4-10-8(11-7)12-5-1-2-6-12/h3-4H,1-2,5-6,9H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,6,12,11,7,8,10,9,4,3,2,1/E:(1,2)(5,6)/CRV:3.3,4.3,7.3,8.3,10.2,11.2/rA:24NN2N2NCCCCC3C3C3C3HHHHHHHHHHHH/rB:;;;;s5;s1s5;s1s6;s1s2s3;s2s4;s3;s10s11;s5;s5;s6;s6;s7;s7;s8;s8;s11;s12;s4;s4;/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-KIMIK2032</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000118559</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">28-Aug-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">66</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C8H12N4)]</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="1.19748"
                        y3="-0.02862"
                        z3="0.01174"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-0.96207"
                        y3="0.87671"
                        z3="0.08517"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-0.58527"
                        y3="-1.55533"
                        z3="-0.05091"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-3.10838"
                        y3="1.78553"
                        z3="0.14433"/>
                  <atom elementType="C"
                        id="a5"
                        x3="3.52468"
                        y3="-0.40363"
                        z3="0.27332"/>
                  <atom elementType="C"
                        id="a6"
                        x3="3.30038"
                        y3="1.02858"
                        z3="-0.28271"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.19148"
                        y3="-1.12665"
                        z3="-0.03681"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.81496"
                        y3="1.31651"
                        z3="0.04411"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.15608"
                        y3="-0.24003"
                        z3="0.01701"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.31004"
                        y3="0.65884"
                        z3="0.08016"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.93983"
                        y3="-1.71863"
                        z3="-0.04542"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.86322"
                        y3="-0.6592"
                        z3="0.01616"/>
                  <atom elementType="H"
                        id="a13"
                        x3="4.39027"
                        y3="-0.91264"
                        z3="-0.18342"/>
                  <atom elementType="H"
                        id="a14"
                        x3="3.68792"
                        y3="-0.36401"
                        z3="1.36639"/>
                  <atom elementType="H"
                        id="a15"
                        x3="3.97776"
                        y3="1.77603"
                        z3="0.16401"/>
                  <atom elementType="H"
                        id="a16"
                        x3="3.45431"
                        y3="1.03781"
                        z3="-1.37776"/>
                  <atom elementType="H"
                        id="a17"
                        x3="2.19799"
                        y3="-1.59785"
                        z3="-1.03996"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.93286"
                        y3="-1.91437"
                        z3="0.69053"/>
                  <atom elementType="H"
                        id="a19"
                        x3="1.69179"
                        y3="1.77553"
                        z3="1.04588"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.32355"
                        y3="1.98561"
                        z3="-0.68305"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.28998"
                        y3="-2.75657"
                        z3="-0.09541"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.94126"
                        y3="-0.83838"
                        z3="0.01581"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.65353"
                        y3="2.69476"
                        z3="0.18977"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-4.12157"
                        y3="1.71892"
                        z3="0.14605"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a23" order="S"/>
                  <bond atomRefs2="a4 a24" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
               </bondArray>
               <formula concise="C 8 H 12 N 4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">152.11239999999998</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/C8H12N4/c9-7-3-4-10-8(11-7)12-5-1-2-6-12/h3-4H,1-2,5-6,9H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,6,12,11,7,8,10,9,4,3,2,1/E:(1,2)(5,6)/CRV:3.3,4.3,7.3,8.3,10.2,11.2/rA:24NN2N2NCCCCC3C3C3C3HHHHHHHHHHHH/rB:;;;;s5;s1s5;s1s6;s1s2s3;s2s4;s3;s10s11;s5;s5;s6;s6;s7;s7;s8;s8;s11;s12;s4;s4;/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-3091.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=000118559-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">000118559</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="24">14 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="24">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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="24">2 2 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="24">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">0.000385 0.000074 0.006660 0.002205</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-9.190180e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">688.7597266764</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">144</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">336</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">144</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">44</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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="1.197479"
                                 y3="-0.028624"
                                 z3="0.011735">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-0.962067"
                                 y3="0.876709"
                                 z3="0.08517">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-0.585267"
                                 y3="-1.555332"
                                 z3="-0.050905">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-3.10838"
                                 y3="1.785529"
                                 z3="0.144325">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="3.524683"
                                 y3="-0.403632"
                                 z3="0.273323">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="3.300381"
                                 y3="1.028578"
                                 z3="-0.28271">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.191476"
                                 y3="-1.12665"
                                 z3="-0.036814">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.814962"
                                 y3="1.316514"
                                 z3="0.044114">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.156083"
                                 y3="-0.240033"
                                 z3="0.017014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.310041"
                                 y3="0.658842"
                                 z3="0.080159">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.939834"
                                 y3="-1.718632"
                                 z3="-0.045421">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.86322"
                                 y3="-0.659198"
                                 z3="0.016163">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="4.390268"
                                 y3="-0.912643"
                                 z3="-0.183416">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="3.68792"
                                 y3="-0.364013"
                                 z3="1.36639">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="3.977762"
                                 y3="1.776033"
                                 z3="0.164014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="3.454313"
                                 y3="1.037805"
                                 z3="-1.377763">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.197992"
                                 y3="-1.597848"
                                 z3="-1.039959">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.932857"
                                 y3="-1.914372"
                                 z3="0.690525">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.691785"
                                 y3="1.775531"
                                 z3="1.045882">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.323549"
                                 y3="1.985606"
                                 z3="-0.683047">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.289984"
                                 y3="-2.756574"
                                 z3="-0.095407">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.941258"
                                 y3="-0.838381"
                                 z3="0.01581">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.653527"
                                 y3="2.694764"
                                 z3="0.189772">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.121566"
                                 y3="1.718921"
                                 z3="0.146045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a23" order="S"/>
                           <bond atomRefs2="a4 a24" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                        </bondArray>
                        <formula concise="C 8 H 12 N 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">152.11239999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H12N4/c9-7-3-4-10-8(11-7)12-5-1-2-6-12/h3-4H,1-2,5-6,9H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,6,12,11,7,8,10,9,4,3,2,1/E:(1,2)(5,6)/CRV:3.3,4.3,7.3,8.3,10.2,11.2/rA:24NN2N2NCCCCC3C3C3C3HHHHHHHHHHHH/rB:;;;;s5;s1s5;s1s6;s1s2s3;s2s4;s3;s10s11;s5;s5;s6;s6;s7;s7;s8;s8;s11;s12;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="300">0.000000 2.342789 0.000000 2.347966 2.464816 0.000000 4.674308 2.331547 4.191129 0.000000 2.371695 4.669647 4.280564 6.986171 0.000000 2.372039 4.280989 4.672107 6.467422 1.552646 0.000000 1.481907 3.738069 2.809674 6.049965 1.548025 2.436215 0.000000 1.480449 2.811940 3.744012 4.946647 2.436100 1.547963 2.473330 0.000000 1.369982 1.378901 1.385216 3.582620 3.693304 3.694097 2.509984 2.511691 0.000000 3.574911 1.365476 2.809731 1.382348 5.933816 5.634289 4.844102 4.177258 2.334844 0.000000 3.564004 2.776486 1.364386 3.698736 5.629544 5.921429 4.173516 4.828936 2.317740 2.409400 0.000000 4.109370 2.445027 2.448801 2.460329 6.398183 6.397491 5.076541 5.078347 2.739396 1.430850 1.406711 0.000000 3.318656 5.649903 5.018621 7.976043 1.103150 2.228464 2.214041 3.413665 4.600205 6.887175 6.382699 7.260658 0.000000 2.854798 4.980291 4.657048 7.232127 1.105898 2.192949 2.188593 2.842632 4.075849 6.219016 5.958172 6.695348 1.787788 0.000000 3.318124 5.021644 5.653797 7.086176 2.228939 1.103221 3.414194 2.214326 4.601609 6.386831 6.875645 7.263005 2.742234 2.471743 0.000000 2.856795 4.655162 4.980273 6.778258 2.192893 1.105858 2.842141 2.187895 4.075933 5.957930 6.202411 6.688353 2.471179 3.090314 1.787752 0.000000 2.137651 4.168371 2.954076 6.403698 2.216071 2.947338 1.108319 3.132959 2.915909 5.164269 4.257382 5.254743 2.451376 3.087515 4.000026 2.939238 0.000000 2.134849 4.066592 2.649448 6.277075 2.233899 3.387959 1.102911 3.297025 2.760561 4.999616 3.946855 5.003257 2.793940 2.437345 4.251816 3.912543 1.779061 0.000000 2.137469 2.962057 4.181215 4.884106 2.950443 2.216005 3.137607 1.108787 2.921589 4.265469 5.156430 5.266526 4.002407 2.943625 2.450180 3.086227 3.998333 3.714805 0.000000 2.134418 2.654025 4.072029 4.512934 3.386457 2.232496 3.295004 1.103600 2.762764 3.942811 4.977712 5.001292 4.249029 3.912947 2.793972 2.433334 3.705830 4.179448 1.780147 0.000000 4.428949 3.872559 2.085911 4.621465 6.283522 6.753861 4.769022 5.784470 3.301386 3.419984 1.096552 2.177162 6.930627 6.602767 7.739281 7.002764 4.730407 4.377143 6.139788 5.990928 0.000000 5.202148 3.438302 3.432367 2.755922 7.483020 7.484383 6.139731 6.146417 3.832176 2.215104 2.187302 1.092828 8.334238 7.762309 8.340744 7.756068 6.275494 6.009844 6.294820 6.015106 2.533484 0.000000 4.720041 2.485418 4.732752 1.017676 6.912114 6.200680 6.174836 4.678481 3.857474 2.067602 4.476912 3.364992 7.922607 7.138242 6.694679 6.519846 6.593633 6.521488 4.523234 4.133020 5.470884 3.764522 0.000000 5.600374 3.270392 4.823374 1.015375 7.936407 7.466304 6.927136 5.951024 4.424840 2.099936 4.075952 2.693651 8.915436 8.174101 8.099549 7.757567 7.234941 7.081900 5.882853 5.514326 4.841802 2.566956 1.763326 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C8H12N4</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="-1.121001"
                                 y3="0.04757"
                                 z3="0.002086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="1.053766"
                                 y3="-0.822915"
                                 z3="0.038199">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="0.635691"
                                 y3="1.604442"
                                 z3="-0.053819">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="3.215208"
                                 y3="-1.696873"
                                 z3="0.060114">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-3.451132"
                                 y3="0.379624"
                                 z3="0.293919">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-3.209286"
                                 y3="-1.039402"
                                 z3="-0.287963">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.133338"
                                 y3="1.129612"
                                 z3="-0.01804">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.715953"
                                 y3="-1.30797"
                                 z3="0.018661">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.22889"
                                 y3="0.281275"
                                 z3="-0.003169">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.397855"
                                 y3="-0.582678"
                                 z3="0.02282">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.987378"
                                 y3="1.790065"
                                 z3="-0.059674">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.928624"
                                 y3="0.74522"
                                 z3="-0.025147">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-4.329758"
                                 y3="0.881604"
                                 z3="-0.145368">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-3.602069"
                                 y3="0.319463"
                                 z3="1.387816">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-3.869527"
                                 y3="-1.805178"
                                 z3="0.153361">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-3.374678"
                                 y3="-1.0333"
                                 z3="-1.381365">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-2.158247"
                                 y3="1.616952"
                                 z3="-1.013152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.879961"
                                 y3="1.909533"
                                 z3="0.719479">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.574621"
                                 y3="-1.781176"
                                 z3="1.011389">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.221387"
                                 y3="-1.956862"
                                 z3="-0.724492">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.319902"
                                 y3="2.834347"
                                 z3="-0.096152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.003512"
                                 y3="0.942233"
                                 z3="-0.033711">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.775842"
                                 y3="-2.614144"
                                 z3="0.095262">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.227126"
                                 y3="-1.613514"
                                 z3="0.052437">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a23" order="S"/>
                           <bond atomRefs2="a4 a24" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                        </bondArray>
                        <formula concise="C 8 H 12 N 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">152.11239999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H12N4/c9-7-3-4-10-8(11-7)12-5-1-2-6-12/h3-4H,1-2,5-6,9H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,6,12,11,7,8,10,9,4,3,2,1/E:(1,2)(5,6)/CRV:3.3,4.3,7.3,8.3,10.2,11.2/rA:24NN2N2NCCCCC3C3C3C3HHHHHHHHHHHH/rB:;;;;s5;s1s5;s1s6;s1s2s3;s2s4;s3;s10s11;s5;s5;s6;s6;s7;s7;s8;s8;s11;s12;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">2.1699757 0.5698125 0.4588905</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= 4656 NPrTT= 23724 LenC2= 4394 LenP2D= 15326.</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= 144 RedAO= T EigKep= 2.01D-03 NBF= 144</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144</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= 142 142 142 142 142 MxSgAt= 24 MxSgA2= 24.</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">-530.171462165402</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-530.219432538596</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.047970373194</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-530.357658677341</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.138226138745</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-530.359148922268</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001490244927</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-530.370681010506</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.011532088238</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-530.371548594938</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000867584431</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-530.371580424337</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000031829400</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-530.371594084996</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000013660659</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-530.371571107721</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000022977275</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-530.371571201851</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000094130</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-530.371571321747</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000119896</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-530.371571392536</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000070789</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-530.371571402296</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000009760</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-530.371571402811</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000515</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-530.371571402854</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">-530.371571402878</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000024</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">-530.371571403</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">5.278221938599e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.612514137318e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">8.655606453789e+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=56109034.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       82774 IEndB=       82774 NGot=   939524096 MDV=   884939303</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   884939303 LenY=   884918126</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=  10440 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=    24.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     25 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=111111111111111111111111</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= 939523708 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=56033387.</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= 10440 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 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">72 vectors produced by pass 0 Test12= 5.87D-15 1.33D-09 XBig12= 3.20D+02 1.01D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 72 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">72 vectors produced by pass 1 Test12= 5.87D-15 1.33D-09 XBig12= 9.07D+01 2.00D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">72 vectors produced by pass 2 Test12= 5.87D-15 1.33D-09 XBig12= 4.10D-01 7.49D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">72 vectors produced by pass 3 Test12= 5.87D-15 1.33D-09 XBig12= 1.33D-04 1.27D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">44 vectors produced by pass 4 Test12= 5.87D-15 1.33D-09 XBig12= 1.87D-08 1.96D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">5 vectors produced by pass 5 Test12= 5.87D-15 1.33D-09 XBig12= 1.22D-12 1.20D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 5.87D-15 1.33D-09 XBig12= 4.38D-16 2.67D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.24D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 339 with 75 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 116.65 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">168.688 -3.110 117.728 0.045 -1.380 63.542</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">288.921 -18.569 228.163 0.538 -4.869 101.615</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">PT851.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-08-28T15:31:41.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="44">-14.00981 -14.00946 -13.97485 -13.97043 -9.97761 -9.97681 -9.92700 -9.92040 -9.91836 -9.89722 -9.89649 -9.89065 -0.90581 -0.85916 -0.82639 -0.77655 -0.72100 -0.67229 -0.66046 -0.59029 -0.57549 -0.52904 -0.52566 -0.48547 -0.48150 -0.44156 -0.43443 -0.42228 -0.39599 -0.37963 -0.37161 -0.36315 -0.35351 -0.34293 -0.33969 -0.30511 -0.30458 -0.29660 -0.28386 -0.25509 -0.23465 -0.19570 -0.18082 -0.16500</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="100">-0.03500 -0.01146 0.06515 0.08703 0.09829 0.10260 0.10485 0.11434 0.11777 0.12947 0.13858 0.14500 0.15120 0.16014 0.16890 0.17751 0.19294 0.19578 0.21354 0.21788 0.22772 0.24157 0.24813 0.25095 0.26456 0.27704 0.28424 0.29380 0.29963 0.30428 0.30459 0.32334 0.34561 0.35021 0.36008 0.36277 0.38399 0.39314 0.40086 0.40313 0.40427 0.41681 0.42814 0.44068 0.44650 0.45828 0.47081 0.48449 0.50482 0.52139 0.55526 0.56680 0.59202 0.60997 0.63039 0.66123 0.69827 0.72096 0.73501 0.75370 0.78560 0.80170 0.84384 0.87482 0.88797 0.90429 0.91382 0.93831 0.94784 0.95723 0.97853 1.01660 1.05385 1.08214 1.09971 1.11385 1.12253 1.16034 1.18534 1.20076 1.20220 1.25480 1.33377 1.38368 1.40385 1.45370 1.51916 1.55107 22.35798 22.47179 22.51169 22.53142 22.57903 22.62290 22.66405 22.68965 31.47951 31.52050 31.56997 31.58951</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="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="24">N N N N C C C C C C C C H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="24">-0.117058 -0.120601 -0.081374 -0.635660 -0.451544 -0.450739 -0.352499 -0.357075 0.053516 0.221637 -0.271478 -0.351575 0.225552 0.219748 0.224745 0.220082 0.224016 0.250019 0.222084 0.244237 0.231393 0.219446 0.321865 0.311261</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="12">1 2 3 4 5 6 7 8 9 10 11 12</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="12">N N N N C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="12">-0.117058 -0.120601 -0.081374 -0.002534 -0.006244 -0.005911 0.121536 0.109246 0.053516 0.221637 -0.040085 -0.132129</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">2.30233199e-01 -8.04802412e-01 1.92770200e-02</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.68687923e+02 -3.10975496e+00 1.17727581e+02 4.53580401e-02 -1.37965575e+00 6.35420886e+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">-21.8311 -17.0463 -9.4388 0.0006 0.0009 0.0010 44.3879 86.5219 132.9698</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="66">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="66">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="66">44.0085 86.2758 132.9602 144.1069 197.9068 233.9210 243.7106 323.2233 364.5034 386.4704 446.8419 495.1975 508.0321 546.0546 568.0002 664.0807 684.8768 741.6049 761.2152 793.9141 842.3848 861.1504 882.1408 908.2354 914.8113 919.1333 953.0417 967.3191 999.2584 1051.4651 1069.8436 1109.1460 1127.0224 1157.7778 1168.6818 1188.3272 1213.1706 1237.1191 1280.0198 1299.6985 1307.8658 1310.0920 1332.9386 1336.4789 1348.5936 1430.7935 1468.1867 1473.1013 1492.6615 1498.2964 1513.9922 1555.5643 1565.6774 1618.1614 2972.4094 2978.0721 3006.7672 3007.2793 3053.9358 3061.9883 3075.1562 3088.7546 3124.5815 3169.7011 3551.0464 3708.5148</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="66">3.0148 2.9553 3.9811 3.2791 3.9278 2.1299 2.9879 3.8831 3.8745 1.1825 2.4701 4.1302 1.2053 7.2650 1.8247 5.5493 4.1657 2.7019 2.5754 2.4315 1.8316 1.9185 4.0948 3.1537 1.5331 3.2723 1.3967 1.7353 2.0689 1.9719 1.9272 1.4844 1.7757 1.4237 1.5595 2.7520 1.2786 1.4411 4.4758 1.4162 1.3014 1.6475 1.6069 1.7515 2.2784 3.2750 1.0888 1.0981 1.0818 1.1133 6.4872 3.2723 6.1051 1.5190 1.0671 1.0685 1.0639 1.0633 1.0954 1.0951 1.1005 1.1053 1.0901 1.0964 1.0448 1.1045</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="66">0.0034 0.0130 0.0415 0.0401 0.0906 0.0687 0.1046 0.2390 0.3033 0.1041 0.2906 0.5967 0.1833 1.2763 0.3469 1.4419 1.1512 0.8755 0.8793 0.9030 0.7658 0.8382 1.8774 1.5327 0.7559 1.6288 0.7474 0.9567 1.2172 1.2845 1.2996 1.0759 1.3288 1.1244 1.2549 2.2897 1.1087 1.2994 4.3207 1.4095 1.3115 1.6660 1.6821 1.8432 2.4415 3.9502 1.3828 1.4039 1.4201 1.4725 8.7610 4.6652 8.8176 2.3434 5.5548 5.5831 5.6668 5.6658 6.0191 6.0493 6.1315 6.2130 6.2703 6.4904 7.7621 8.9500</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="66">2.2970 0.5440 3.6093 7.0345 5.9093 0.2416 0.0286 0.4463 6.5199 226.7597 7.7052 6.6123 76.3175 5.9361 1.3585 1.2344 2.4223 1.3234 1.6254 71.0069 5.1885 2.3278 7.4582 12.4020 0.8929 1.9608 0.7238 5.7576 2.7243 0.3788 1.2322 7.9071 0.0099 2.9145 0.4673 9.3525 16.6859 6.1849 8.5529 2.9040 14.7247 43.3325 0.4818 40.5694 30.1456 134.4789 8.6844 37.4103 3.1072 50.2306 229.8823 223.6316 771.5623 295.9281 63.7829 26.3399 32.8562 34.2197 27.7383 19.0248 36.2138 69.7714 25.9646 19.7413 65.8371 31.6399</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="24">7 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1</array>
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               <property dictRef="cc:thermochemistry">
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                             dictRef="cc:moi.eigenvectors"
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                            dictRef="cc:rotconst"
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                             units="nonsi:hartree">-530.208871</scalar>
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               </property>
               <property>
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                        <array dataType="xsd:double" id="a1.46" size="3">-0.000007423 -0.000044044 0.000035396</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.47" size="3">0.000036556 -0.000024531 0.000009710</array>
                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a2"
                        x3="-0.962067"
                        y3="0.876709"
                        z3="0.08517"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-0.585267"
                        y3="-1.555332"
                        z3="-0.050905"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-3.10838"
                        y3="1.785529"
                        z3="0.144325"/>
                  <atom elementType="C"
                        id="a5"
                        x3="3.524683"
                        y3="-0.403632"
                        z3="0.273323"/>
                  <atom elementType="C"
                        id="a6"
                        x3="3.300381"
                        y3="1.028578"
                        z3="-0.28271"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.191476"
                        y3="-1.12665"
                        z3="-0.036814"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.814962"
                        y3="1.316514"
                        z3="0.044114"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.156083"
                        y3="-0.240033"
                        z3="0.017014"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.310041"
                        y3="0.658842"
                        z3="0.080159"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.939834"
                        y3="-1.718632"
                        z3="-0.045421"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.86322"
                        y3="-0.659198"
                        z3="0.016163"/>
                  <atom elementType="H"
                        id="a13"
                        x3="4.390268"
                        y3="-0.912643"
                        z3="-0.183416"/>
                  <atom elementType="H"
                        id="a14"
                        x3="3.68792"
                        y3="-0.364013"
                        z3="1.36639"/>
                  <atom elementType="H"
                        id="a15"
                        x3="3.977762"
                        y3="1.776033"
                        z3="0.164014"/>
                  <atom elementType="H"
                        id="a16"
                        x3="3.454313"
                        y3="1.037805"
                        z3="-1.377763"/>
                  <atom elementType="H"
                        id="a17"
                        x3="2.197992"
                        y3="-1.597848"
                        z3="-1.039959"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.932857"
                        y3="-1.914372"
                        z3="0.690525"/>
                  <atom elementType="H"
                        id="a19"
                        x3="1.691785"
                        y3="1.775531"
                        z3="1.045882"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.323549"
                        y3="1.985606"
                        z3="-0.683047"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.289984"
                        y3="-2.756574"
                        z3="-0.095407"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.941258"
                        y3="-0.838381"
                        z3="0.01581"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.653527"
                        y3="2.694764"
                        z3="0.189772"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-4.121566"
                        y3="1.718921"
                        z3="0.146045"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a23" order="S"/>
                  <bond atomRefs2="a4 a24" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">152.11239999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C8H12N4/c9-7-3-4-10-8(11-7)12-5-1-2-6-12/h3-4H,1-2,5-6,9H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,6,12,11,7,8,10,9,4,3,2,1/E:(1,2)(5,6)/CRV:3.3,4.3,7.3,8.3,10.2,11.2/rA:24NN2N2NCCCCC3C3C3C3HHHHHHHHHHHH/rB:;;;;s5;s1s5;s1s6;s1s2s3;s2s4;s3;s10s11;s5;s5;s6;s6;s7;s7;s8;s8;s11;s12;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
