<?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-KIMIK2022</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000054968</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">19-May-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#popt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="N"
                        id="a1"
                        x3="-3.2994"
                        y3="-0.0820"
                        z3="0.0553"/>
                  <atom elementType="N"
                        id="a2"
                        x3="0.6541"
                        y3="1.2683"
                        z3="-0.0163"/>
                  <atom elementType="N"
                        id="a3"
                        x3="3.0277"
                        y3="0.8534"
                        z3="-0.0424"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.4765"
                        y3="-0.0604"
                        z3="0.0262"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.9986"
                        y3="0.2924"
                        z3="0.0326"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.9254"
                        y3="-0.5095"
                        z3="0.0613"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.4830"
                        y3="-0.9907"
                        z3="0.0378"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.7596"
                        y3="-0.4681"
                        z3="0.0014"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-4.3676"
                        y3="0.9046"
                        z3="0.0186"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.6868"
                        y3="-1.4710"
                        z3="-0.1368"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.9327"
                        y3="-1.3903"
                        z3="0.0108"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.9442"
                        y3="1.6531"
                        z3="-0.0485"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-1.8767"
                        y3="1.3710"
                        z3="0.0010"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-1.0574"
                        y3="-1.5878"
                        z3="0.1046"/>
                  <atom elementType="H"
                        id="a15"
                        x3="1.3032"
                        y3="-2.0583"
                        z3="0.0726"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-4.0712"
                        y3="1.8404"
                        z3="0.5062"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-5.2577"
                        y3="0.5400"
                        z3="0.5430"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-4.6422"
                        y3="1.1263"
                        z3="-1.0179"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-3.2987"
                        y3="-2.1006"
                        z3="0.6715"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-3.3185"
                        y3="-1.8507"
                        z3="-1.0965"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-4.7763"
                        y3="-1.5901"
                        z3="-0.1382"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.9032"
                        y3="-2.0529"
                        z3="-0.8600"/>
                  <atom elementType="H"
                        id="a23"
                        x3="4.8734"
                        y3="-0.8308"
                        z3="-0.0226"/>
                  <atom elementType="H"
                        id="a24"
                        x3="3.9329"
                        y3="-1.9967"
                        z3="0.9222"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.1303"
                        y3="2.7196"
                        z3="-0.0834"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
               </bondArray>
               <formula concise="C 9 H 13 N 3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">150.1164</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/C9H13N3/c1-8-6-9(11-7-10-8)4-5-12(2)3/h4-7H,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,9,10,6,5,7,12,8,4,3,2,1/E:(2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.2,11.2/rA:25NN2N2C3C3C3C3C3CCCC3HHHHHHHHHHHHH/rB:;;s2;s1;s4s5;s4;s3s7;s1;s1;s8;s2s3;s5;s6;s7;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;/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-24571.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=000054968.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">000054968</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="25">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="25">14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="25">14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="25">2 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="25">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="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 5 5 6 7 7 8 9 9 9 10 10 10 11 11 11 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="25">5 9 10 4 12 8 12 6 7 6 13 14 8 15 11 16 17 18 19 20 21 22 23 24 25</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="25">1.3538 1.4546 1.4548 1.3412 1.3466 1.3491 1.3467 1.4725 1.3706 1.34 1.0859 1.0872 1.3799 1.0832 1.4922 1.0961 1.0955 1.0949 1.0956 1.0958 1.096 1.0946 1.095 1.0947 1.0832</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="41">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="41">5 5 9 4 8 2 2 6 1 1 6 4 4 5 4 4 8 3 3 7 1 1 1 16 16 17 1 1 1 19 19 20 8 8 8 22 22 23 2 2 3</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="41">1 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="41">9 10 10 12 12 6 7 7 6 13 13 5 14 14 8 15 15 7 11 11 16 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 3 25 25</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="41">121.1728 121.1792 116.6618 114.2489 114.9567 115.4027 125.1308 119.4665 127.1338 112.5219 120.3387 125.413 114.7735 119.8109 114.966 123.1851 121.8489 123.7564 116.7008 119.5428 111.6717 111.0297 110.2058 106.9127 108.4256 108.4662 110.9117 110.9148 111.6323 109.1439 106.8956 107.1773 110.3587 111.0629 110.3484 107.9493 109.0874 107.9552 126.9412 116.5329 116.5259</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="41">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="46">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="46">9 9 10 10 5 5 5 10 10 10 5 5 5 9 9 9 12 12 4 4 12 12 8 8 2 2 7 7 2 2 6 6 1 1 13 13 4 4 15 15 3 3 3 7 7 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="46">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 4 4 4 4 5 5 5 5 7 7 7 7 8 8 8 8 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="46">5 5 5 5 9 9 9 9 9 9 10 10 10 10 10 10 4 4 12 12 8 8 12 12 6 6 6 6 7 7 7 7 6 6 6 6 8 8 8 8 11 11 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="46">6 13 6 13 16 17 18 16 17 18 19 20 21 19 20 21 6 7 3 25 7 11 2 25 5 14 5 14 8 15 8 15 4 14 4 14 3 11 3 11 22 23 24 22 23 24</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="46">-179.996 0.8648 -11.7367 169.1241 -31.266 -150.4855 89.3093 159.9672 40.7478 -79.4574 63.7196 -57.737 -177.1876 -127.5145 111.029 -8.4216 -179.965 0.0002 0.0193 179.9948 0.0048 -179.9521 -0.0217 -179.9972 1.1164 -179.4781 -178.8509 0.5546 -0.0141 179.9965 179.9497 -0.0397 179.5856 0.2077 -1.3357 179.2864 0.0114 179.9671 -179.9991 -0.0433 -119.7911 -0.1112 119.5693 60.2501 179.93 -60.3895</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="46">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">122</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">150</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">25</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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= 4851 NPrTT= 24601 LenC2= 4459 LenP2D= 15268.</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= 146 RedAO= T EigKep= 1.72D-03 NBF= 146</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 8 out of a maximum of 122</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="69">0.00150 0.00869 0.00967 0.01118 0.01323 0.01684 0.01901 0.02005 0.02058 0.02370 0.02401 0.02416 0.02462 0.02596 0.02865 0.04945 0.07305 0.07307 0.07354 0.07442 0.07460 0.07514 0.14753 0.15969 0.15991 0.16000 0.16000 0.16000 0.16000 0.16000 0.16011 0.16017 0.16036 0.16102 0.16226 0.21515 0.22128 0.22525 0.24177 0.24499 0.24894 0.24985 0.25024 0.26050 0.33535 0.34106 0.34119 0.34135 0.34161 0.34177 0.34235 0.34265 0.34282 0.34386 0.35200 0.35476 0.35578 0.35683 0.37000 0.37736 0.38101 0.45971 0.48892 0.50938 0.53348 0.54893 0.55585 0.56977 0.58109</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-5.30590636D-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">0.00167563 0.00000219 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000171 0.00000130 0.00000130</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="112">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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="112">2.59829 2.77798 2.77574 2.62985 2.55972 2.60676 2.58784 2.74655 2.69695 2.61589 2.07151 2.06980 2.66864 2.07050 2.86034 2.08242 2.09148 2.09560 2.09089 2.09622 2.08239 2.09011 2.08040 2.09006 2.07159 2.11590 2.10152 2.05983 2.03733 2.01726 2.07446 2.08323 2.12549 2.21435 2.02964 2.03915 2.11548 2.04215 2.12553 2.08302 2.09866 2.10151 2.11407 2.03881 2.13030 1.91267 1.93506 1.94847 1.88932 1.88744 1.88927 1.92744 1.94753 1.91480 1.88655 1.89211 1.89416 1.94074 1.90966 1.94054 1.89965 1.87251 1.89969 2.23146 2.03063 2.02109 -3.03727 0.11474 -0.01486 3.13715 -0.17150 -2.25602 1.91913 3.08651 1.00199 -1.10605 0.93271 -1.16606 3.01728 -2.32430 1.86012 -0.23973 -3.14059 -0.00039 -0.00129 3.13829 0.00027 -3.14091 0.00136 -3.13823 0.00587 3.14055 -3.13429 0.00039 0.00183 -3.14054 -3.14119 -0.00038 -3.11746 0.03138 0.01367 -3.12068 -0.00178 3.13938 3.14059 -0.00143 -2.10009 -0.00111 2.09779 1.04192 3.14090 -1.04340</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="112">0.00010 0.00003 -0.00011 -0.00002 0.00006 -0.00008 -0.00020 0.00001 0.00016 0.00005 -0.00002 -0.00003 -0.00001 0.00002 -0.00003 -0.00001 0.00002 -0.00002 0.00003 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00009 -0.00003 0.00013 0.00003 0.00003 0.00012 -0.00009 -0.00003 -0.00003 0.00001 0.00001 -0.00005 0.00003 0.00002 -0.00001 -0.00001 0.00002 0.00002 0.00001 -0.00002 -0.00002 0.00003 -0.00001 -0.00001 0.00002 -0.00001 0.00001 -0.00003 0.00001 0.00000 -0.00002 0.00003 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00002 -0.00003 0.00001 -0.00003 -0.00004 0.00001 0.00000 0.00002 0.00003 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00003 0.00004 0.00002 0.00004 0.00001 -0.00006 0.00011 -0.00004 -0.00003 0.00007 -0.00010 -0.00003 -0.00002 0.00000 0.00001 0.00002 0.00001 -0.00001 -0.00002 -0.00001 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="112">0.00019 0.00000 0.00000 -0.00018 0.00013 -0.00011 -0.00003 -0.00001 0.00006 -0.00013 0.00002 0.00007 0.00019 -0.00001 0.00004 0.00003 0.00001 0.00005 0.00003 0.00003 0.00003 0.00002 0.00003 0.00000 -0.00002 -0.00012 0.00008 -0.00001 -0.00004 0.00014 -0.00004 0.00013 -0.00009 -0.00002 -0.00021 0.00023 0.00008 -0.00010 0.00001 -0.00008 0.00014 -0.00006 -0.00008 0.00018 -0.00011 0.00011 -0.00007 0.00011 -0.00011 -0.00002 -0.00003 0.00018 -0.00001 -0.00003 -0.00001 -0.00020 0.00007 0.00002 0.00005 -0.00006 -0.00004 0.00007 -0.00004 -0.00006 -0.00005 0.00011 -0.00055 -0.00096 -0.00096 -0.00137 -0.00087 -0.00076 -0.00075 -0.00046 -0.00036 -0.00034 0.00039 0.00030 0.00024 -0.00003 -0.00012 -0.00018 0.00018 0.00048 -0.00103 0.00130 -0.00020 -0.00046 0.00088 -0.00144 -0.00031 -0.00029 -0.00062 -0.00060 0.00008 -0.00004 0.00039 0.00027 -0.00040 -0.00042 0.00000 -0.00002 -0.00023 0.00004 -0.00010 0.00017 0.00012 0.00012 0.00007 -0.00013 -0.00014 -0.00019</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="112">0.00016 0.00007 -0.00031 0.00000 0.00010 -0.00019 -0.00041 0.00006 0.00034 0.00011 -0.00007 -0.00010 -0.00004 0.00006 -0.00010 -0.00003 0.00009 -0.00010 0.00006 -0.00009 0.00001 -0.00001 0.00001 0.00002 0.00001 -0.00029 0.00003 0.00056 0.00015 -0.00002 0.00049 -0.00034 -0.00016 -0.00007 0.00003 0.00004 -0.00022 0.00015 0.00008 0.00005 -0.00013 0.00008 0.00009 -0.00001 -0.00008 -0.00013 0.00025 -0.00017 -0.00004 0.00010 -0.00002 -0.00002 -0.00017 0.00013 -0.00005 -0.00020 0.00030 -0.00012 -0.00002 0.00000 0.00012 -0.00005 0.00009 0.00006 -0.00016 0.00010 -0.00209 -0.00226 0.00099 0.00083 0.00378 0.00376 0.00372 0.00081 0.00078 0.00074 -0.00024 -0.00005 -0.00041 0.00269 0.00288 0.00252 0.00078 -0.00078 0.00047 0.00099 -0.00078 -0.00019 0.00032 -0.00020 -0.00140 -0.00108 0.00021 0.00052 0.00035 0.00038 -0.00126 -0.00123 -0.00018 -0.00051 -0.00001 -0.00034 0.00047 -0.00015 0.00044 -0.00019 -0.00022 -0.00017 -0.00008 0.00038 0.00043 0.00052</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="112">0.00035 0.00006 -0.00031 -0.00018 0.00023 -0.00029 -0.00044 0.00005 0.00040 -0.00002 -0.00005 -0.00003 0.00014 0.00005 -0.00005 0.00000 0.00010 -0.00005 0.00009 -0.00005 0.00004 0.00000 0.00004 0.00002 0.00000 -0.00040 0.00011 0.00055 0.00011 0.00012 0.00045 -0.00021 -0.00025 -0.00009 -0.00018 0.00028 -0.00014 0.00005 0.00009 -0.00003 0.00001 0.00002 0.00001 0.00017 -0.00018 -0.00001 0.00018 -0.00006 -0.00015 0.00008 -0.00005 0.00016 -0.00018 0.00010 -0.00006 -0.00040 0.00037 -0.00011 0.00003 -0.00006 0.00007 0.00002 0.00005 0.00000 -0.00021 0.00021 -0.00264 -0.00321 0.00002 -0.00055 0.00292 0.00299 0.00297 0.00034 0.00042 0.00040 0.00015 0.00024 -0.00018 0.00267 0.00276 0.00234 0.00096 -0.00030 -0.00056 0.00229 -0.00098 -0.00065 0.00120 -0.00164 -0.00170 -0.00137 -0.00041 -0.00008 0.00043 0.00034 -0.00087 -0.00096 -0.00058 -0.00093 -0.00001 -0.00036 0.00025 -0.00011 0.00034 -0.00002 -0.00010 -0.00006 -0.00002 0.00024 0.00028 0.00032</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="112">2.59864 2.77804 2.77544 2.62967 2.55995 2.60647 2.58741 2.74659 2.69735 2.61587 2.07146 2.06977 2.66878 2.07055 2.86028 2.08243 2.09158 2.09555 2.09098 2.09617 2.08243 2.09011 2.08043 2.09008 2.07158 2.11550 2.10163 2.06039 2.03744 2.01738 2.07492 2.08302 2.12525 2.21426 2.02945 2.03943 2.11534 2.04221 2.12562 2.08299 2.09867 2.10153 2.11408 2.03898 2.13012 1.91265 1.93524 1.94841 1.88917 1.88753 1.88922 1.92760 1.94735 1.91490 1.88649 1.89171 1.89453 1.94063 1.90969 1.94048 1.89973 1.87253 1.89973 2.23146 2.03042 2.02131 -3.03991 0.11153 -0.01483 3.13661 -0.16859 -2.25302 1.92210 3.08685 1.00241 -1.10565 0.93286 -1.16581 3.01710 -2.32164 1.86287 -0.23739 -3.13963 -0.00069 -0.00185 3.14059 -0.00071 -3.14156 0.00256 -3.13987 0.00417 3.13919 -3.13470 0.00031 0.00226 -3.14020 3.14112 -0.00134 -3.11804 0.03045 0.01366 -3.12104 -0.00154 3.13927 3.14092 -0.00145 -2.10019 -0.00116 2.09777 1.04216 3.14118 -1.04307</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">0.000195 0.000044 0.006319 0.001676</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.028852e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="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 5 5 6 7 7 8 9 9 9 10 10 10 11 11 11 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="25">5 9 10 4 12 8 12 6 7 6 13 14 8 15 11 16 17 18 19 20 21 22 23 24 25</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="25">1.375 1.47 1.4689 1.3917 1.3545 1.3794 1.3694 1.4534 1.4272 1.3843 1.0962 1.0953 1.4122 1.0957 1.5136 1.102 1.1068 1.1089 1.1065 1.1093 1.102 1.106 1.1009 1.106 1.0962</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="25">-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =    0.0002|-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</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="41">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="41">5 5 9 4 8 2 2 6 1 1 6 4 4 5 4 4 8 3 3 7 1 1 1 16 16 17 1 1 1 19 19 20 8 8 8 22 22 23 2 2 3</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="41">1 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="41">9 10 10 12 12 6 7 7 6 13 13 5 14 14 8 15 15 7 11 11 16 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 3 25 25</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="41">121.2321 120.4082 118.0197 116.7302 115.5803 118.8581 119.3603 121.7816 126.8729 116.2897 116.8349 121.2083 117.0068 121.7837 119.3485 120.2441 120.4074 121.1275 116.8151 122.0574 109.5877 110.8707 111.639 108.2502 108.1426 108.2472 110.4344 111.5851 109.7099 108.0912 108.4098 108.5271 111.1962 109.4156 111.1846 108.8421 107.2867 108.844 127.8531 116.3467 115.8001</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="41">-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="45">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="45">9 9 10 10 5 5 5 10 10 10 5 5 5 9 9 9 12 12 4 4 12 12 8 8 2 2 7 7 2 2 6 6 1 1 13 13 4 4 15 15 3 3 3 7 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="45">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 4 4 4 4 5 5 5 5 7 7 7 7 8 8 8 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="45">5 5 5 5 9 9 9 9 9 9 10 10 10 10 10 10 4 4 12 12 8 8 12 12 6 6 6 6 7 7 7 7 6 6 6 6 8 8 8 8 11 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="45">6 13 6 13 16 17 18 16 17 18 19 20 21 19 20 21 6 7 3 25 7 11 2 25 5 14 5 14 8 15 8 15 4 14 4 14 3 11 3 11 22 23 24 22 23</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="45">-174.0228 6.574 -0.8512 179.7457 -9.8265 -129.2604 109.9578 176.8438 57.4099 -63.3719 53.4402 -66.8101 172.8774 -133.1728 106.5769 -13.7356 -179.9426 -0.0224 -0.0739 179.8108 0.0156 -179.9611 0.0777 -179.8076 0.3364 179.9405 -179.5818 0.0223 0.1051 -179.9395 180.0229 -0.0217 -178.6172 1.7977 0.783 -178.802 -0.1022 179.8732 179.9424 -0.0821 -120.3262 -0.0635 120.1943 59.6974 179.9601</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="45">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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|-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</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="-3.2994"
                                 y3="-0.0820"
                                 z3="0.0553">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="0.6541"
                                 y3="1.2683"
                                 z3="-0.0163">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="3.0277"
                                 y3="0.8534"
                                 z3="-0.0424">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.4765"
                                 y3="-0.0604"
                                 z3="0.0262">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.9986"
                                 y3="0.2924"
                                 z3="0.0326">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.9254"
                                 y3="-0.5095"
                                 z3="0.0613">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.4830"
                                 y3="-0.9907"
                                 z3="0.0378">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.7596"
                                 y3="-0.4681"
                                 z3="0.0014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-4.3676"
                                 y3="0.9046"
                                 z3="0.0186">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.6868"
                                 y3="-1.4710"
                                 z3="-0.1368">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.9327"
                                 y3="-1.3903"
                                 z3="0.0108">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.9442"
                                 y3="1.6531"
                                 z3="-0.0485">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-1.8767"
                                 y3="1.3710"
                                 z3="0.0010">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-1.0574"
                                 y3="-1.5878"
                                 z3="0.1046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="1.3032"
                                 y3="-2.0583"
                                 z3="0.0726">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-4.0712"
                                 y3="1.8404"
                                 z3="0.5062">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-5.2577"
                                 y3="0.5400"
                                 z3="0.5430">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-4.6422"
                                 y3="1.1263"
                                 z3="-1.0179">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-3.2987"
                                 y3="-2.1006"
                                 z3="0.6715">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.3185"
                                 y3="-1.8507"
                                 z3="-1.0965">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-4.7763"
                                 y3="-1.5901"
                                 z3="-0.1382">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.9032"
                                 y3="-2.0529"
                                 z3="-0.8600">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.8734"
                                 y3="-0.8308"
                                 z3="-0.0226">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.9329"
                                 y3="-1.9967"
                                 z3="0.9222">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.1303"
                                 y3="2.7196"
                                 z3="-0.0834">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                        </bondArray>
                        <formula concise="C 9 H 13 N 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">150.1164</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H13N3/c1-8-6-9(11-7-10-8)4-5-12(2)3/h4-7H,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,9,10,6,5,7,12,8,4,3,2,1/E:(2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.2,11.2/rA:25NN2N2C3C3C3C3C3CCCC3HHHHHHHHHHHHH/rB:;;s2;s1;s4s5;s4;s3s7;s1;s1;s8;s2s3;s5;s6;s7;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="325">0.000000 4.178349 0.000000 6.396617 2.409730 0.000000 3.776074 1.341190 2.710785 0.000000 1.353799 2.826940 5.058067 2.500126 0.000000 2.412192 2.379373 4.182732 1.472497 1.340010 0.000000 4.867997 2.406882 2.406914 1.370633 3.710514 2.456114 0.000000 6.071529 2.729199 1.349132 2.319349 4.818693 3.685719 1.379907 0.000000 1.454571 5.034974 7.395729 4.939290 2.446864 3.721591 6.149964 7.258208 0.000000 1.454752 5.134364 7.106072 4.398799 2.447099 2.930709 5.194998 6.525410 2.476108 0.000000 7.349619 4.221150 2.419927 3.703267 6.165409 4.937560 2.482225 1.492215 8.611713 7.621357 0.000000 5.524191 1.346650 1.346674 2.257389 4.171781 3.594927 2.685113 2.273072 6.356381 6.440183 3.635922 0.000000 2.034265 2.532942 4.931829 2.754468 1.085926 2.108290 4.106892 4.987742 2.534250 3.372301 6.432263 3.831619 0.000000 2.701190 3.331840 4.761209 2.166090 2.103852 1.087212 2.610483 3.979179 4.144500 2.643040 4.994888 4.420008 3.071886 0.000000 5.008991 3.390502 3.386019 2.162681 4.053304 2.713958 1.083194 2.157523 6.398411 5.028804 2.713727 3.768294 4.677284 2.407245 0.000000 2.120049 4.788399 7.188151 4.952274 2.629881 3.951711 6.251693 7.227989 1.096051 3.395082 8.645534 6.043824 2.300303 4.582230 6.653724 0.000000 2.111794 5.982693 8.311965 5.788662 3.308103 4.483560 6.930751 8.098561 1.095539 2.640829 9.405995 7.311377 3.523562 4.728874 7.072330 1.760732 0.000000 2.101157 5.392046 7.736501 5.357191 2.964382 4.201799 6.566145 7.639877 1.094938 2.904323 8.995577 6.678167 2.957368 4.634343 6.832177 1.777318 1.777357 0.000000 2.110557 5.239006 7.018483 4.339466 2.797303 2.921728 4.949556 6.310078 3.255772 1.095612 7.296177 6.488194 3.810992 2.368072 4.640900 4.019398 3.290435 3.882261 0.000000 2.110760 5.164934 6.978362 4.343691 2.758601 2.977624 5.008057 6.329318 3.152100 1.095829 7.349693 6.408661 3.696301 2.573778 4.771792 4.093828 3.487679 3.258970 1.785684 0.000000 2.119680 6.137960 8.178159 5.473474 3.359851 4.004613 6.290397 7.620247 2.532815 1.095991 8.712566 7.462675 4.146706 3.726818 6.101145 3.561004 2.287598 2.858441 1.760547 1.763925 0.000000 7.523275 4.722166 3.143493 4.061734 6.413144 5.152306 2.791358 2.135749 8.827507 7.646550 1.094624 4.269736 6.772862 5.074872 2.762204 8.978605 9.623597 9.118997 7.363092 7.228400 8.721749 0.000000 8.207401 4.712616 2.498706 4.464149 6.963405 5.808300 3.394706 2.144826 9.402627 8.584866 1.095022 3.840657 7.100164 5.980269 3.776526 9.349910 10.239052 9.765629 8.299240 8.324703 9.680217 1.770891 0.000000 7.531517 4.721391 3.142119 4.061868 6.419818 5.153251 2.792169 2.135679 8.839250 7.710880 1.094701 4.268281 6.778013 5.073338 2.764224 8.886057 9.541791 9.330030 7.236690 7.528563 8.782934 1.783333 1.771020 0.000000 6.111452 2.071217 2.071162 3.236583 4.790884 4.448070 3.768290 3.250329 6.747395 7.169563 4.488741 1.083177 4.228699 5.361946 4.851470 6.291202 7.728232 7.019875 7.299195 7.183553 8.141108 5.150052 4.487052 5.148212 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">2.6740349 0.3978732 0.3488858</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <array dataType="xsd:double" dictRef="g:alphavirt" size="102">-0.05267 -0.04327 0.03162 0.06641 0.08248 0.09059 0.10482 0.10799 0.10994 0.12150 0.13078 0.14175 0.15272 0.16017 0.16819 0.16950 0.17975 0.19160 0.20032 0.20485 0.21203 0.22143 0.22308 0.23446 0.25476 0.25624 0.27447 0.28218 0.28503 0.29448 0.30530 0.31215 0.31941 0.32290 0.32943 0.33787 0.34521 0.35091 0.36254 0.38039 0.38538 0.39823 0.40441 0.43063 0.43280 0.45262 0.46515 0.48302 0.49464 0.49908 0.52686 0.55033 0.59027 0.59983 0.61706 0.63995 0.64757 0.67109 0.68805 0.69613 0.71466 0.72203 0.78062 0.84062 0.84283 0.86531 0.88457 0.89576 0.91840 0.93108 0.97458 0.99252 1.00558 1.02561 1.05529 1.06726 1.07170 1.08548 1.11385 1.12928 1.16024 1.20246 1.24958 1.27865 1.31374 1.32161 1.37909 1.43386 1.46013 1.50578 22.35327 22.49770 22.51514 22.52720 22.56057 22.57291 22.65412 22.75980 22.79144 31.50833 31.54281 31.55973</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
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                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="146">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
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                             dataType="xsd:double"
                             dictRef="g:orbitalcoeff"
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">7   C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">8   C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">9   C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">10  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">11  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">12  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">13  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">14  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">15  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </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="146">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="146">1   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  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|25  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="146">1.15906 0.83125 0.81760 0.64544 0.96679 0.94501 1.20383 0.04928 0.03113 0.41790 1.15971 0.83028 0.88907 0.73348 1.06900 1.02371 0.86112 0.11799 0.07237 0.28995 1.15975 0.83029 0.89234 0.72502 1.13045 0.95672 0.85787 0.22661 -0.05156 0.29419 1.17437 0.81386 0.77754 0.30375 0.95507 0.89537 0.74788 -0.01123 -0.07771 0.19851 1.17436 0.81409 0.76773 0.39850 0.86702 0.98285 0.76971 -0.01487 0.15335 0.20209 1.17421 0.81406 0.73965 0.48899 0.89892 0.91742 0.86342 0.02931 0.10995 0.31144 1.17422 0.81400 0.74818 0.48334 0.93467 0.94656 0.80818 0.01468 0.22433 0.24219 1.17441 0.81400 0.77343 0.31798 0.95086 0.88950 0.73161 0.02967 -0.06521 0.21266 1.17423 0.81438 0.73681 0.68792 0.86378 0.88083 0.96043 0.13952 0.16370 0.21147 1.17421 0.81439 0.73477 0.69771 0.94893 0.80335 0.95854 0.21714 0.09081 0.22126 1.17416 0.81426 0.72767 0.70126 0.90759 0.92392 0.92515 0.19716 0.21055 0.20048 1.17441 0.81414 0.78406 0.47355 0.86822 0.97289 0.74174 0.22059 0.18899 0.20557 0.51703 0.20615 0.52204 0.25986 0.51724 0.23992 0.51425 0.24329 0.51575 0.25622 0.51686 0.24888 0.51472 0.24218 0.51405 0.24170 0.51489 0.25772 0.51179 0.26027 0.50980 0.23301 0.51174 0.26003 0.52398 0.23159</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-5.0674 -2.6741 -0.1245</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">5.7311</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-59.2407 -66.9968 -74.5681</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-5.0390 0.7655 0.1494</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">7.6945 -0.0616 -7.6329 -5.0390 0.7655 0.1494</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-95.0455 9.0452 -0.4549 -0.1679 -17.9752 0.3919 7.4073 2.6215 1.1521 -1.0540</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3230.7575 -567.4528 -98.2558 -59.8359 -4.9757 34.6227 -0.7769 1.4404 -0.3809 -644.8078 -609.2068 -115.6773 3.9305 -4.3077 1.9820</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="-3.36687"
                                 y3="-0.070487"
                                 z3="0.008078">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="0.631848"
                                 y3="1.249318"
                                 z3="0.083153">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="3.050496"
                                 y3="0.879438"
                                 z3="0.082159">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.409613"
                                 y3="-0.122783"
                                 z3="0.014866">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.032779"
                                 y3="0.262225"
                                 z3="0.008401">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.958958"
                                 y3="-0.610907"
                                 z3="-0.019037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.525736"
                                 y3="-1.011449"
                                 z3="-0.021705">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.834103"
                                 y3="-0.481233"
                                 z3="0.01437">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-4.409633"
                                 y3="0.960874"
                                 z3="-0.091757">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.781937"
                                 y3="-1.478575"
                                 z3="-0.042519">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="4.061079"
                                 y3="-1.366963"
                                 z3="-0.018411">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.923382"
                                 y3="1.656673"
                                 z3="0.111347">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-1.799373"
                                 y3="1.332715"
                                 z3="0.043275">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-1.098839"
                                 y3="-1.695848"
                                 z3="-0.07378">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="1.367479"
                                 y3="-2.094237"
                                 z3="-0.076491">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-3.954347"
                                 y3="1.958382"
                                 z3="0.017934">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-5.165992"
                                 y3="0.835423"
                                 z3="0.706431">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-4.928801"
                                 y3="0.924046"
                                 z3="-1.070973">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-3.290867"
                                 y3="-2.055284"
                                 z3="0.764013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.516563"
                                 y3="-1.947656"
                                 z3="-1.012069">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-4.87313"
                                 y3="-1.549497"
                                 z3="0.093736">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.087757"
                                 y3="-1.979326"
                                 z3="-0.939072">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.965675"
                                 y3="-0.740597"
                                 z3="0.01832">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.074005"
                                 y3="-2.06386"
                                 z3="0.840325">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.091217"
                                 y3="2.738807"
                                 z3="0.161907">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                        </bondArray>
                        <formula concise="C 9 H 13 N 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">150.1164</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H13N3/c1-8-6-9(11-7-10-8)4-5-12(2)3/h4-7H,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,9,10,6,5,7,12,8,4,3,2,1/E:(2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.2,11.2/rA:25NN2N2C3C3C3C3C3CCCC3HHHHHHHHHHHHH/rB:;;s2;s1;s4s5;s4;s3s7;s1;s1;s8;s2s3;s5;s6;s7;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="325">0.000000 4.211564 0.000000 6.487713 2.446767 0.000000 3.776851 1.391658 2.825462 0.000000 1.374953 2.842565 5.121139 2.472559 0.000000 2.467960 2.449805 4.278678 1.453410 1.384270 0.000000 4.982357 2.433331 2.431283 1.427163 3.779706 2.516773 0.000000 6.214565 2.801690 1.379438 2.450844 4.923343 3.795424 1.412181 0.000000 1.470044 5.052754 7.462600 4.940730 2.479431 3.792485 6.254884 7.386653 0.000000 1.468860 5.190249 7.228963 4.405741 2.468305 2.953406 5.328229 6.691032 2.519392 0.000000 7.540290 4.314494 2.465301 3.857757 6.307937 5.076651 2.560149 1.513625 8.785053 7.843846 0.000000 5.566014 1.354545 1.369428 2.338219 4.195985 3.669714 2.700871 2.325825 6.374360 6.511844 3.705261 0.000000 2.104106 2.432978 4.871159 2.645543 1.096195 2.118453 4.068866 4.975976 2.640068 3.441115 6.452670 3.737443 0.000000 2.791498 3.419636 4.886041 2.181243 2.170956 1.095291 2.712841 4.117170 4.244980 2.692062 5.170685 4.517465 3.110730 0.000000 5.149444 3.427243 3.420593 2.193737 4.137859 2.759688 1.095662 2.181976 6.535209 5.186201 2.790659 3.796530 4.667686 2.498289 0.000000 2.112235 4.641144 7.087741 4.834812 2.563097 3.946513 6.233200 7.213515 1.101970 3.441809 8.677920 5.886209 2.244107 4.638506 6.689878 0.000000 2.131950 5.845916 8.240286 5.699455 3.260801 4.507472 6.979995 8.137202 1.106761 2.798413 9.513923 7.161550 3.467160 4.853637 7.202924 1.789734 0.000000 2.143146 5.688464 8.062312 5.547392 3.160696 4.384325 6.819688 7.963382 1.108944 2.854050 9.336731 6.991926 3.346921 4.746246 7.052813 1.790288 1.795349 0.000000 2.125237 5.174134 7.020712 4.241384 2.743098 2.852577 4.990652 6.368270 3.328842 1.106453 7.425435 6.433739 3.771281 2.374043 4.733725 4.135983 3.446098 3.863471 0.000000 2.141698 5.350651 7.232984 4.449676 2.850711 3.051943 5.223225 6.598100 3.178694 1.109273 7.664542 6.621650 3.850107 2.605606 4.975003 4.063212 3.663248 3.200712 1.793597 0.000000 2.112730 6.175619 8.287563 5.472578 3.370047 4.026712 6.422485 7.781319 2.559532 1.101952 8.936777 7.514813 4.213986 3.780840 6.266652 3.626999 2.479719 2.734605 1.791270 1.794884 0.000000 7.753207 4.838635 3.208014 4.229124 6.586593 5.309272 2.888304 2.173702 9.031520 7.936412 1.106036 4.359861 6.825900 5.265915 2.856074 9.005378 9.811338 9.473398 7.573002 7.604735 9.030445 0.000000 8.359453 4.769279 2.509283 4.597761 7.069943 5.926170 3.450818 2.147297 9.529088 8.778896 1.100898 3.874417 7.075670 6.139976 3.845561 9.319403 10.276575 10.092484 8.393744 8.629429 9.872289 1.794934 0.000000 7.748083 4.837241 3.207084 4.228112 6.587532 5.308511 2.888657 2.173537 9.054828 7.927029 1.106011 4.358779 6.831440 5.265865 2.857753 9.017161 9.685107 9.676319 7.365272 7.814191 8.992952 1.781457 1.794935 0.000000 6.140562 2.086752 2.093759 3.322365 4.812936 4.533970 3.797091 3.307916 6.744363 7.233396 4.557435 1.096238 4.138581 5.467922 4.892744 6.097428 7.522397 7.354862 7.232749 7.401915 8.179017 5.240144 4.515460 5.239972 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">2.6262153 0.3838037 0.3371188</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= 143 143 143 143 143 MxSgAt= 25 MxSgA2= 25.</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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= 4851 NPrTT= 24601 LenC2= 4440 LenP2D= 15146.</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= 146 RedAO= T EigKep= 1.88D-03 NBF= 146</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146</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= 143 143 143 143 143 MxSgAt= 25 MxSgA2= 25.</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">-514.063397491187</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-514.143676321810</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.080278830622</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-514.248220809830</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.104544488020</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-514.259464758413</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.011243948583</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-514.278607436371</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.019142677958</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-514.279785520950</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001178084579</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-514.279831280749</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000045759799</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-514.279839302107</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008021358</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-514.279841694725</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002392617</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-514.280000885780</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000159191055</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-514.280000968202</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000082422</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-514.280001014275</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000046074</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-514.280001041109</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000026834</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-514.280001046887</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005778</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-514.280001047063</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000176</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-514.280001047077</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000014</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-514.280001047089</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000012</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">-514.280001047</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">5.126787582783e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.504313450268e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">8.234098358111e+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=59255034.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       84300 IEndB=       84300 NGot=   939524096 MDV=   881857251</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   881857251 LenY=   881835494</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=  10731 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">-1.99368007e+00 -1.05207199e+00 -4.89948826e-02</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="25">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="25">7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.021617946 -0.008792980 0.003203406</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012979505 0.032911244 -0.001417336</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012480152 0.014295815 -0.000679633</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.085756417 -0.015888324 0.002165131</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014203252 0.030704821 0.002604907</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.037674027 -0.027328001 -0.002169160</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015486896 -0.012644484 0.000356996</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.030706075 -0.021634381 0.000321850</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001247033 0.005303637 -0.000925938</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001698313 -0.004308529 0.002162330</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010593137 -0.000742955 -0.000198597</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003947245 0.017740391 -0.000474143</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007973378 0.006568427 0.001037927</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001142481 -0.007360289 -0.000295106</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002139729 -0.005431428 0.000179113</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003660358 0.003452217 0.001396164</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003918506 -0.002830254 0.002724167</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006053228 0.004594943 -0.008460570</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004232866 -0.005723623 0.004150337</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004785535 -0.004701863 -0.006336840</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004211002 0.003046745 0.000676464</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000342364 -0.006966612 -0.003881518</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002625423 0.003495130 -0.000142409</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000485477 -0.006657949 0.004271334</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001909959 0.008898302 -0.000268877</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.085756417</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.014700294</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-514.297630453251</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-514.297668892846</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000038439595</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-514.297667717539</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001175307</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-514.297669410201</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001692662</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-514.297731829512</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000062419311</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-514.297731806502</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000023011</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-514.297731913075</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000106573</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-514.297731945152</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000032077</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-514.297731953796</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000008644</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-514.297731953852</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">-514.297731953889</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000037</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-514.297731953895</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000005</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">-514.297731954</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">12</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">5.117651965923e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.481932094948e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">8.128115970377e+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=59255034.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       84300 IEndB=       84300 NGot=   939524096 MDV=   881857251</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   881857251 LenY=   881835494</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=  10731 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="146">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146</array>
                     <array dataType="xsd:string" dictRef="x:label" size="146">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="146">-14.043818 -13.980804 -13.977860 -9.943126 -9.942253 -9.941296 -9.940647 -9.940455 -9.938525 -9.897857 -9.886333 -9.882919 -0.883082 -0.879843 -0.794828 -0.722045 -0.691519 -0.674834 -0.647417 -0.615661 -0.566569 -0.543102 -0.502874 -0.470673 -0.458164 -0.429035 -0.424613 -0.417287 -0.398027 -0.378054 -0.375689 -0.372940 -0.359203 -0.357502 -0.342495 -0.334853 -0.327763 -0.323502 -0.291320 -0.254056 -0.236186 -0.220144 -0.179735 -0.166229 -0.060199 -0.042762 0.021671 0.058330 0.075611 0.083978 0.096877 0.103662 0.111848 0.119569 0.127143 0.135451 0.144575 0.153653 0.159160 0.164206 0.173863 0.184082 0.189852 0.198476 0.204994 0.212222 0.216347 0.229480 0.254145 0.260604 0.265511 0.275844 0.284457 0.286472 0.293261 0.302372 0.314420 0.319508 0.320730 0.329843 0.332308 0.355176 0.359030 0.367923 0.379155 0.385086 0.400437 0.421580 0.428717 0.438546 0.450272 0.470137 0.483815 0.488399 0.501541 0.521215 0.573926 0.586227 0.599288 0.630299 0.636469 0.641448 0.676564 0.696498 0.704194 0.713819 0.785953 0.836468 0.837708 0.859040 0.865467 0.894968 0.912179 0.937100 0.969306 0.995804 1.008455 1.021028 1.034825 1.058154 1.065510 1.070499 1.092480 1.125973 1.139538 1.188594 1.241443 1.266833 1.308579 1.320726 1.358621 1.429138 1.450139 1.512558 22.342533 22.489012 22.506421 22.516107 22.546471 22.563261 22.640611 22.723196 22.763203 31.500240 31.539352 31.553986</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="146">22.047481 22.045728 22.046059 15.957932 15.955819 15.955505 15.957670 15.956701 15.956140 15.953279 15.954264 15.955439 1.844797 1.825040 2.021717 1.659592 1.631783 1.455891 1.548545 1.556579 1.613588 1.629113 1.496837 1.224962 1.382532 1.014464 1.381754 1.327412 1.299939 0.978897 1.014815 1.235799 1.377674 1.161324 1.090705 1.394685 1.393462 1.305115 1.207932 1.442061 1.297309 1.905284 1.892532 1.528442 1.702074 1.561821 1.666025 1.225042 1.339039 1.188628 1.825516 1.130268 1.141284 1.152456 1.014073 1.124725 1.095677 1.347849 1.145296 1.574888 0.763029 1.351489 1.387357 1.080022 1.640680 1.490337 1.274054 1.111183 1.824007 1.235845 1.402557 1.484912 1.292726 1.298131 1.367990 1.551763 1.827315 1.461299 1.794863 1.718319 2.036608 1.426964 1.863856 1.898300 1.972908 1.990985 1.451477 2.065402 2.326226 2.615977 1.537184 2.188388 1.561740 2.124600 2.702754 2.743528 2.284413 3.465163 2.077085 2.540002 2.340572 2.713680 2.042221 2.122770 2.243406 2.208993 2.184016 2.773173 2.881447 2.759687 3.034316 2.702262 2.950209 2.769875 2.563814 2.803552 2.690335 2.628286 2.694380 2.742163 2.649822 2.533441 2.604761 2.652076 2.562009 2.645080 2.778366 2.596710 2.927559 2.851066 2.943418 3.909362 3.926734 3.843215 57.408174 57.402934 57.397689 57.398330 57.397095 57.403235 57.388848 57.397442 57.386516 80.070453 80.071617 80.070528</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">5.117651965923D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT864.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-05-19T11:30:32.000+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="25">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="25">N N N C C C C C C C C C H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="25">-0.067288 -0.046689 -0.021675 0.222586 -0.114827 -0.347359 -0.390345 0.171103 -0.633066 -0.661119 -0.782195 -0.444167 0.276820 0.218096 0.242841 0.242460 0.228025 0.234265 0.243100 0.244248 0.227391 0.227937 0.257191 0.228237 0.244430</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">-9.94130 -9.94065 -9.94046 -9.93853 -9.89786 -9.88633 -9.88292 -0.88308 -0.87984 -0.79483 -0.72205 -0.69152 -0.67483 -0.64742 -0.61566 -0.56657 -0.54310 -0.50287 -0.47067 -0.45816 -0.42903 -0.42461 -0.41729 -0.39803 -0.37805 -0.37569 -0.37294 -0.35920 -0.35750 -0.34249 -0.33485 -0.32776 -0.32350 -0.29132 -0.25406 -0.23619 -0.22014 -0.17974 -0.16623</array>
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                     <module cmlx:templateRef="l601.grossorbpop">
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                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="25">N N N C C C C C C C C C H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="25">-0.080605 -0.094442 -0.052630 0.265147 -0.122573 -0.351458 -0.396708 0.189008 -0.614607 -0.645057 -0.772316 -0.424704 0.286034 0.229401 0.221934 0.238432 0.231261 0.231840 0.245947 0.241023 0.229594 0.227022 0.255392 0.227137 0.235927</array>
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               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-2.22526780e+00 -1.07592451e+00 -1.21817779e-01</array>
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               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
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               <property dictRef="cc:multipole">
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">9.0253 -0.2361 -8.7892 -5.6212 0.2441 0.0656</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-98.1495 10.5155 -2.0983 -1.4710 -19.2716 -3.3839 6.5041 2.9443 -0.2129 0.1637</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3314.4743 -573.8731 -100.1889 -73.8366 -24.4372 36.1954 -6.1049 -17.7758 -7.8992 -664.5899 -629.9097 -119.5082 -4.4646 -6.0134 4.8391</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">-514.297732</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.054E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">8.929E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">6.7100813,-0.1755611,-6.5345201,-4.179235,0.1814985,0.0487469</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C9H13N3)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-2.2252678 -1.0759245 -0.1218178</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="-3.36686978"
                        y3="-0.07048711"
                        z3="0.00807791">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000181769 -0.000224335 -0.000201370</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000021437 -0.000041729 0.000036763</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000189266 0.000017272 0.000100885</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000248882 0.000185286 0.000106898</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000080604 0.000151907 0.000074978</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000038651 -0.000170325 -0.000059505</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000175959 -0.000075349 -0.000016729</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000028600 0.000088323 -0.000001198</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000027911 0.000082187 0.000054567</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000043298 0.000096247 -0.000028677</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000002758 0.000009076 -0.000015612</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000254629 -0.000088491 -0.000290374</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000006991 -0.000022668 -0.000014145</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000002132 0.000029179 0.000010389</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000016131 -0.000021834 0.000010521</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000008276 -0.000012942 0.000003852</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000018297 0.000016613 0.000015991</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000004217 -0.000013553 0.000018534</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000012264 -0.000017392 0.000031326</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000041757 0.000016352 0.000030199</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000001165 -0.000002740 0.000010712</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000009908 -0.000006437 0.000004555</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000003418 0.000009451 0.000005351</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000010788 -0.000006745 0.000001276</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000021570 0.000002645 0.000110813</array>
                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a2"
                        x3="0.6318482"
                        y3="1.24931817"
                        z3="0.08315277"/>
                  <atom elementType="N"
                        id="a3"
                        x3="3.05049562"
                        y3="0.87943818"
                        z3="0.08215936"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.40961304"
                        y3="-0.12278291"
                        z3="0.0148658"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-2.03277865"
                        y3="0.2622253"
                        z3="0.00840146"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.95895802"
                        y3="-0.61090654"
                        z3="-0.01903688"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.52573582"
                        y3="-1.01144906"
                        z3="-0.02170544"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.83410297"
                        y3="-0.48123341"
                        z3="0.01437025"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-4.40963294"
                        y3="0.96087426"
                        z3="-0.09175709"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.78193665"
                        y3="-1.47857451"
                        z3="-0.04251911"/>
                  <atom elementType="C"
                        id="a11"
                        x3="4.06107853"
                        y3="-1.36696262"
                        z3="-0.01841131"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.92338174"
                        y3="1.65667346"
                        z3="0.11134656"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-1.79937261"
                        y3="1.33271506"
                        z3="0.0432747"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-1.09883884"
                        y3="-1.6958481"
                        z3="-0.07378014"/>
                  <atom elementType="H"
                        id="a15"
                        x3="1.36747923"
                        y3="-2.09423666"
                        z3="-0.07649079"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-3.95434728"
                        y3="1.95838187"
                        z3="0.01793415"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-5.16599189"
                        y3="0.83542259"
                        z3="0.70643064"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-4.92880089"
                        y3="0.92404585"
                        z3="-1.07097329"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-3.29086717"
                        y3="-2.05528389"
                        z3="0.76401335"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-3.51656269"
                        y3="-1.94765626"
                        z3="-1.01206876"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-4.87313009"
                        y3="-1.5494973"
                        z3="0.09373562"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.08775651"
                        y3="-1.97932609"
                        z3="-0.93907192"/>
                  <atom elementType="H"
                        id="a23"
                        x3="4.96567462"
                        y3="-0.74059716"
                        z3="0.01832012"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.07400467"
                        y3="-2.06386"
                        z3="0.84032471"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.09121657"
                        y3="2.73880689"
                        z3="0.16190733"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">150.1164</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C9H13N3/c1-8-6-9(11-7-10-8)4-5-12(2)3/h4-7H,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,9,10,6,5,7,12,8,4,3,2,1/E:(2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.2,11.2/rA:25NN2N2C3C3C3C3C3CCCC3HHHHHHHHHHHHH/rB:;;s2;s1;s4s5;s4;s3s7;s1;s1;s8;s2s3;s5;s6;s7;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;/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-KIMIK2021</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000054968</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">19-May-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">69</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C9H13N3)]</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="-3.36687"
                        y3="-0.07049"
                        z3="0.00808"/>
                  <atom elementType="N"
                        id="a2"
                        x3="0.63185"
                        y3="1.24932"
                        z3="0.08315"/>
                  <atom elementType="N"
                        id="a3"
                        x3="3.0505"
                        y3="0.87944"
                        z3="0.08216"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.40961"
                        y3="-0.12278"
                        z3="0.01487"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-2.03278"
                        y3="0.26223"
                        z3="0.0084"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.95896"
                        y3="-0.61091"
                        z3="-0.01904"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.52574"
                        y3="-1.01145"
                        z3="-0.02171"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.8341"
                        y3="-0.48123"
                        z3="0.01437"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-4.40963"
                        y3="0.96087"
                        z3="-0.09176"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.78194"
                        y3="-1.47858"
                        z3="-0.04252"/>
                  <atom elementType="C"
                        id="a11"
                        x3="4.06108"
                        y3="-1.36696"
                        z3="-0.01841"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.92338"
                        y3="1.65667"
                        z3="0.11135"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-1.79937"
                        y3="1.33272"
                        z3="0.04328"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-1.09884"
                        y3="-1.69585"
                        z3="-0.07378"/>
                  <atom elementType="H"
                        id="a15"
                        x3="1.36748"
                        y3="-2.09424"
                        z3="-0.07649"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-3.95435"
                        y3="1.95838"
                        z3="0.01793"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-5.16599"
                        y3="0.83542"
                        z3="0.70643"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-4.9288"
                        y3="0.92405"
                        z3="-1.07097"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-3.29087"
                        y3="-2.05528"
                        z3="0.76401"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-3.51656"
                        y3="-1.94766"
                        z3="-1.01207"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-4.87313"
                        y3="-1.5495"
                        z3="0.09374"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.08776"
                        y3="-1.97933"
                        z3="-0.93907"/>
                  <atom elementType="H"
                        id="a23"
                        x3="4.96568"
                        y3="-0.7406"
                        z3="0.01832"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.0740"
                        y3="-2.06386"
                        z3="0.84033"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.09122"
                        y3="2.73881"
                        z3="0.16191"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
               </bondArray>
               <formula concise="C 9 H 13 N 3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">150.1164</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/C9H13N3/c1-8-6-9(11-7-10-8)4-5-12(2)3/h4-7H,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,9,10,6,5,7,12,8,4,3,2,1/E:(2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.2,11.2/rA:25NN2N2C3C3C3C3C3CCCC3HHHHHHHHHHHHH/rB:;;s2;s1;s4s5;s4;s3s7;s1;s1;s8;s2s3;s5;s6;s7;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;/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-27674.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=000054968-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">000054968</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="25">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="25">14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="25">14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="25">2 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="25">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000287 0.000087 0.133733 0.029534</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">-7.966295e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">643.0575432729</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">146</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">340</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">146</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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="-3.36687"
                                 y3="-0.070487"
                                 z3="0.008078">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="0.631848"
                                 y3="1.249318"
                                 z3="0.083153">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="3.050496"
                                 y3="0.879438"
                                 z3="0.082159">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.409613"
                                 y3="-0.122783"
                                 z3="0.014866">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.032779"
                                 y3="0.262225"
                                 z3="0.008401">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.958958"
                                 y3="-0.610907"
                                 z3="-0.019037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.525736"
                                 y3="-1.011449"
                                 z3="-0.021705">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.834103"
                                 y3="-0.481233"
                                 z3="0.01437">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-4.409633"
                                 y3="0.960874"
                                 z3="-0.091757">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.781937"
                                 y3="-1.478575"
                                 z3="-0.042519">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="4.061079"
                                 y3="-1.366963"
                                 z3="-0.018411">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.923382"
                                 y3="1.656673"
                                 z3="0.111347">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-1.799373"
                                 y3="1.332715"
                                 z3="0.043275">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-1.098839"
                                 y3="-1.695848"
                                 z3="-0.07378">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="1.367479"
                                 y3="-2.094237"
                                 z3="-0.076491">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-3.954347"
                                 y3="1.958382"
                                 z3="0.017934">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-5.165992"
                                 y3="0.835423"
                                 z3="0.706431">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-4.928801"
                                 y3="0.924046"
                                 z3="-1.070973">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-3.290867"
                                 y3="-2.055284"
                                 z3="0.764013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.516563"
                                 y3="-1.947656"
                                 z3="-1.012069">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-4.87313"
                                 y3="-1.549497"
                                 z3="0.093736">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.087757"
                                 y3="-1.979326"
                                 z3="-0.939072">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.965675"
                                 y3="-0.740597"
                                 z3="0.01832">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.074005"
                                 y3="-2.06386"
                                 z3="0.840325">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.091217"
                                 y3="2.738807"
                                 z3="0.161907">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                        </bondArray>
                        <formula concise="C 9 H 13 N 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">150.1164</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H13N3/c1-8-6-9(11-7-10-8)4-5-12(2)3/h4-7H,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,9,10,6,5,7,12,8,4,3,2,1/E:(2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.2,11.2/rA:25NN2N2C3C3C3C3C3CCCC3HHHHHHHHHHHHH/rB:;;s2;s1;s4s5;s4;s3s7;s1;s1;s8;s2s3;s5;s6;s7;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="325">0.000000 4.211564 0.000000 6.487714 2.446767 0.000000 3.776851 1.391658 2.825462 0.000000 1.374953 2.842565 5.121140 2.472560 0.000000 2.467961 2.449805 4.278679 1.453410 1.384270 0.000000 4.982358 2.433331 2.431282 1.427163 3.779706 2.516773 0.000000 6.214565 2.801690 1.379437 2.450844 4.923343 3.795424 1.412181 0.000000 1.470043 5.052754 7.462600 4.940730 2.479431 3.792485 6.254884 7.386653 0.000000 1.468861 5.190250 7.228963 4.405741 2.468305 2.953406 5.328230 6.691032 2.519392 0.000000 7.540290 4.314495 2.465301 3.857758 6.307938 5.076652 2.560149 1.513626 8.785054 7.843847 0.000000 5.566014 1.354545 1.369428 2.338219 4.195985 3.669714 2.700870 2.325824 6.374360 6.511845 3.705261 0.000000 2.104106 2.432978 4.871160 2.645544 1.096195 2.118454 4.068867 4.975977 2.640068 3.441115 6.452671 3.737444 0.000000 2.791498 3.419636 4.886041 2.181243 2.170955 1.095290 2.712841 4.117170 4.244980 2.692062 5.170685 4.517465 3.110730 0.000000 5.149444 3.427244 3.420593 2.193738 4.137859 2.759688 1.095663 2.181977 6.535209 5.186201 2.790660 3.796530 4.667686 2.498289 0.000000 2.112235 4.641143 7.087741 4.834812 2.563096 3.946513 6.233200 7.213514 1.101971 3.441810 8.677920 5.886209 2.244107 4.638506 6.689878 0.000000 2.131950 5.845916 8.240287 5.699455 3.260801 4.507473 6.979996 8.137202 1.106761 2.798414 9.513923 7.161550 3.467160 4.853637 7.202924 1.789734 0.000000 2.143146 5.688464 8.062313 5.547392 3.160696 4.384325 6.819689 7.963382 1.108944 2.854050 9.336731 6.991926 3.346921 4.746246 7.052813 1.790288 1.795349 0.000000 2.125237 5.174134 7.020712 4.241383 2.743097 2.852576 4.990652 6.368270 3.328842 1.106452 7.425435 6.433738 3.771280 2.374043 4.733725 4.135983 3.446099 3.863471 0.000000 2.141698 5.350651 7.232984 4.449676 2.850710 3.051943 5.223225 6.598101 3.178694 1.109273 7.664543 6.621650 3.850107 2.605606 4.975003 4.063212 3.663248 3.200712 1.793597 0.000000 2.112730 6.175618 8.287563 5.472578 3.370046 4.026712 6.422485 7.781319 2.559531 1.101952 8.936777 7.514813 4.213986 3.780840 6.266651 3.626999 2.479719 2.734604 1.791270 1.794884 0.000000 7.753207 4.838635 3.208014 4.229124 6.586594 5.309272 2.888304 2.173703 9.031520 7.936412 1.106037 4.359861 6.825901 5.265916 2.856075 9.005378 9.811338 9.473399 7.573002 7.604736 9.030445 0.000000 8.359453 4.769279 2.509283 4.597761 7.069944 5.926170 3.450818 2.147297 9.529088 8.778897 1.100898 3.874417 7.075671 6.139977 3.845562 9.319403 10.276576 10.092485 8.393744 8.629430 9.872289 1.794934 0.000000 7.748083 4.837241 3.207084 4.228112 6.587532 5.308511 2.888657 2.173538 9.054828 7.927030 1.106011 4.358779 6.831441 5.265865 2.857754 9.017161 9.685108 9.676319 7.365272 7.814192 8.992952 1.781457 1.794935 0.000000 6.140563 2.086753 2.093760 3.322365 4.812937 4.533971 3.797091 3.307915 6.744364 7.233397 4.557435 1.096239 4.138582 5.467922 4.892744 6.097429 7.522397 7.354863 7.232750 7.401915 8.179018 5.240144 4.515460 5.239972 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C9H13N3</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="3.224842"
                                 y3="-0.070187"
                                 z3="-0.041754">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-0.74977"
                                 y3="1.322483"
                                 z3="-0.027844">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-3.174589"
                                 y3="0.995976"
                                 z3="-0.010025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.551805"
                                 y3="-0.054844"
                                 z3="-0.005643">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.897111"
                                 y3="0.286119"
                                 z3="-0.015809">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.807945"
                                 y3="-0.568143"
                                 z3="-0.003353">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.683445"
                                 y3="-0.924167"
                                 z3="0.015948">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.982262"
                                 y3="-0.369809"
                                 z3="0.012109">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="4.287268"
                                 y3="0.938699"
                                 z3="0.078365">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.614741"
                                 y3="-1.486354"
                                 z3="-0.040647">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-4.224718"
                                 y3="-1.234098"
                                 z3="0.031313">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.033908"
                                 y3="1.75351"
                                 z3="-0.027894">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="1.68286"
                                 y3="1.361171"
                                 z3="-0.01403">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="0.928652"
                                 y3="-1.656601"
                                 z3="0.015372">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-1.544326"
                                 y3="-2.010802"
                                 z3="0.034567">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="3.849019"
                                 y3="1.947161"
                                 z3="0.005677">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="5.03221"
                                 y3="0.825263"
                                 z3="-0.732261">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="4.816637"
                                 y3="0.861437"
                                 z3="1.049732">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.10423"
                                 y3="-2.028222"
                                 z3="-0.859178">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.351769"
                                 y3="-1.981273"
                                 z3="0.916635">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="4.702864"
                                 y3="-1.572359"
                                 z3="-0.191941">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-4.252207"
                                 y3="-1.874906"
                                 z3="0.932383">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-5.118114"
                                 y3="-0.590838"
                                 z3="0.025098">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.25997"
                                 y3="-1.902943"
                                 z3="-0.848837">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.182567"
                                 y3="2.839528"
                                 z3="-0.042196">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                        </bondArray>
                        <formula concise="C 9 H 13 N 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">150.1164</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H13N3/c1-8-6-9(11-7-10-8)4-5-12(2)3/h4-7H,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,9,10,6,5,7,12,8,4,3,2,1/E:(2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.2,11.2/rA:25NN2N2C3C3C3C3C3CCCC3HHHHHHHHHHHHH/rB:;;s2;s1;s4s5;s4;s3s7;s1;s1;s8;s2s3;s5;s6;s7;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">2.6262153 0.3838037 0.3371188</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= 4851 NPrTT= 24601 LenC2= 4440 LenP2D= 15146.</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= 146 RedAO= T EigKep= 1.88D-03 NBF= 146</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146</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= 143 143 143 143 143 MxSgAt= 25 MxSgA2= 25.</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">-514.098582694909</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-514.171237180516</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.072654485608</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-514.251335869559</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.080098689043</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-513.923709201743</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.327626667816</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-514.261676733066</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.337967531323</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-514.297254396740</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.035577663674</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-514.297610528667</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000356131927</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-514.297630281541</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000019752874</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-514.297637938102</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007656561</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-514.297728804873</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000090866771</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-514.297727802989</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001001884</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-514.297729066587</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001263598</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-514.297729065619</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000968</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-514.297729075743</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000010124</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-514.297729076448</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000705</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-514.297729076487</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000038</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-514.297729076512</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000025</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-514.297729077</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">5.117651977508e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.481932024034e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">8.128115539338e+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=59255278.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       84544 IEndB=       84544 NGot=   939524096 MDV=   881857007</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   881857007 LenY=   881835250</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=  10731 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=    25.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     26 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=1111111111111111111111111</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= 939523696 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=59178163.</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= 10731 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 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">75 vectors produced by pass 0 Test12= 5.75D-15 1.28D-09 XBig12= 7.80D+02 2.42D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 75 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">75 vectors produced by pass 1 Test12= 5.75D-15 1.28D-09 XBig12= 2.45D+02 3.20D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">75 vectors produced by pass 2 Test12= 5.75D-15 1.28D-09 XBig12= 7.28D-01 1.18D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">75 vectors produced by pass 3 Test12= 5.75D-15 1.28D-09 XBig12= 2.33D-04 2.37D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">45 vectors produced by pass 4 Test12= 5.75D-15 1.28D-09 XBig12= 2.94D-08 2.03D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">5 vectors produced by pass 5 Test12= 5.75D-15 1.28D-09 XBig12= 2.80D-12 2.10D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 5.75D-15 1.28D-09 XBig12= 5.99D-16 2.58D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.49D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 352 with 78 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 138.13 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">233.569 0.220 116.683 0.450 -0.564 64.136</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">456.879 -1.520 222.479 -0.541 -1.652 98.995</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">PT818.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-05-19T11:34:05.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="44">-14.04382 -13.98080 -13.97786 -9.94313 -9.94225 -9.94130 -9.94065 -9.94045 -9.93853 -9.89786 -9.88633 -9.88292 -0.88308 -0.87984 -0.79483 -0.72204 -0.69152 -0.67483 -0.64742 -0.61566 -0.56657 -0.54310 -0.50287 -0.47067 -0.45816 -0.42904 -0.42461 -0.41729 -0.39803 -0.37805 -0.37569 -0.37294 -0.35920 -0.35750 -0.34249 -0.33485 -0.32776 -0.32350 -0.29132 -0.25406 -0.23619 -0.22014 -0.17974 -0.16623</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="102">-0.06020 -0.04276 0.02167 0.05833 0.07561 0.08398 0.09688 0.10366 0.11185 0.11957 0.12714 0.13545 0.14458 0.15365 0.15916 0.16421 0.17385 0.18408 0.18985 0.19848 0.20499 0.21222 0.21634 0.22948 0.25415 0.26061 0.26551 0.27584 0.28446 0.28649 0.29326 0.30237 0.31442 0.31950 0.32073 0.32984 0.33231 0.35517 0.35903 0.36794 0.37916 0.38509 0.40044 0.42158 0.42871 0.43854 0.45026 0.47014 0.48381 0.48840 0.50154 0.52122 0.57394 0.58623 0.59928 0.63029 0.63647 0.64145 0.67655 0.69649 0.70421 0.71382 0.78595 0.83647 0.83771 0.85904 0.86547 0.89496 0.91218 0.93710 0.96930 0.99579 1.00845 1.02103 1.03483 1.05816 1.06551 1.07050 1.09248 1.12597 1.13954 1.18860 1.24144 1.26684 1.30858 1.32072 1.35861 1.42913 1.45015 1.51255 22.34253 22.48901 22.50642 22.51611 22.54647 22.56326 22.64061 22.72319 22.76320 31.50024 31.53935 31.55399</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="25">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="25">N N N C C C C C C C C C H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="25">-0.080597 -0.094466 -0.052678 0.265154 -0.122569 -0.351458 -0.396743 0.189074 -0.614585 -0.645072 -0.772308 -0.424671 0.286020 0.229403 0.221941 0.238427 0.231255 0.231835 0.245951 0.241027 0.229592 0.227020 0.255388 0.227132 0.235928</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 C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="12">-0.080597 -0.094466 -0.052678 0.265154 0.163451 -0.122055 -0.174802 0.189074 0.086933 0.071498 -0.062768 -0.188743</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">2.20651837e+00 -1.11878725e+00 6.14224604e-02</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.33569362e+02 2.20459185e-01 1.16682642e+02 4.49599385e-01 -5.64339817e-01 6.41362316e+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">-76.0159 -8.0690 0.0000 0.0005 0.0009 2.4076 9.9516 44.5084 69.3599</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="69">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="69">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="69">-76.0063 44.4925 69.3583 83.7719 92.8233 139.0694 182.3089 206.7804 235.7840 259.4517 267.3162 363.9249 374.7877 435.7672 445.4716 529.4099 537.8019 608.6129 658.2680 768.2667 800.4781 809.3255 862.6778 895.2957 907.4052 936.8133 948.9523 974.6139 995.2777 1049.2409 1059.2420 1092.2660 1095.5435 1129.8566 1161.9587 1195.6728 1233.7247 1259.7509 1292.7610 1305.6073 1321.4521 1357.8887 1387.4055 1420.1595 1429.7871 1434.3831 1441.3014 1455.0225 1463.1005 1469.0011 1470.5880 1488.5909 1490.8120 1506.9746 1570.1922 1651.7332 2951.7077 2958.5448 2984.2693 3029.7165 3032.6751 3063.6832 3098.0492 3103.1530 3117.2395 3132.6110 3135.0244 3137.4472 3143.4070</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="69">1.0284 2.6938 3.2327 1.8282 2.4013 1.2047 2.1613 4.0265 3.6334 3.3380 2.9450 2.4454 2.8937 2.4764 2.8369 4.0395 5.1464 4.2168 6.3401 3.5130 5.5349 1.5855 3.7680 1.5534 3.4635 6.3320 1.4171 1.2143 1.6115 1.6109 1.5010 1.4431 1.3941 1.3594 1.5848 2.7210 3.4395 3.6602 1.5376 3.2682 1.6241 2.4090 1.2757 1.8660 1.8629 1.2362 1.7327 1.2610 1.0513 1.0468 1.0444 1.6479 1.0695 1.6846 6.0451 5.4190 1.0377 1.0393 1.0379 1.0993 1.0976 1.0973 1.0981 1.0981 1.0983 1.0922 1.0937 1.0921 1.0874</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="69">0.0035 0.0031 0.0092 0.0076 0.0122 0.0137 0.0423 0.1014 0.1190 0.1324 0.1240 0.1908 0.2395 0.2771 0.3317 0.6671 0.8770 0.9203 1.6186 1.2217 2.0896 0.6119 1.6522 0.7336 1.6802 3.2741 0.7519 0.6796 0.9405 1.0449 0.9923 1.0144 0.9859 1.0224 1.2607 2.2919 3.0845 3.4223 1.5140 3.2823 1.6710 2.6170 1.4467 2.2174 2.2439 1.4985 2.1208 1.5729 1.3259 1.3309 1.3308 2.1515 1.4005 2.2540 8.7812 8.7106 5.3271 5.3597 5.4461 5.9452 5.9477 6.0680 6.2096 6.2301 6.2881 6.3150 6.3330 6.3336 6.3307</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="69">0.2109 3.2817 0.4666 2.0217 0.9565 0.3164 2.4258 2.1195 1.5389 0.8237 0.8907 2.6832 1.4577 14.9775 1.0057 1.5090 5.7990 0.6045 11.1561 0.5560 1.8397 23.8021 20.2191 40.6143 4.2723 27.7614 3.5737 33.4564 2.2292 11.1477 17.7088 92.3388 76.3899 11.2091 9.8236 21.9642 7.7799 6.5597 39.0615 11.0758 12.1157 126.9400 8.8887 76.0040 12.4864 35.2132 143.7115 3.1677 28.8342 16.5942 2.1777 6.9868 19.0776 93.1307 620.4364 688.8696 56.0216 158.4754 19.7399 42.4036 33.4115 20.2620 6.2858 31.8746 11.2903 21.2741 31.4679 4.8702 12.8255</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="25">7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="5175">0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.02 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 0.00 0.05 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.01 0.00 -0.01 -0.01 0.02 0.01 0.01 0.01 0.00 0.00 0.00 0.26 -0.43 -0.31 0.00 0.01 0.53 -0.27 0.42 -0.32 0.00 0.00 -0.03 0.00 0.00 -0.04 0.00 0.00 -0.11 0.00 0.00 -0.02 0.00 0.00 -0.05 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 0.03 0.00 0.00 0.05 -0.02 -0.01 0.27 0.02 0.01 -0.16 0.00 0.00 0.15 0.00 0.00 -0.10 0.00 0.00 0.05 0.00 0.00 -0.05 0.00 0.00 0.09 0.01 0.00 0.23 0.16 0.03 0.42 -0.23 -0.07 0.38 -0.15 0.04 -0.07 0.23 -0.04 -0.12 -0.01 0.03 -0.40 0.05 0.04 0.17 0.00 0.01 0.16 -0.05 -0.03 0.18 0.00 0.00 -0.16 0.00 0.00 -0.04 0.00 -0.01 0.08 0.00 0.00 -0.15 0.00 0.00 0.17 0.00 -0.01 0.11 0.00 -0.01 0.21 -0.01 0.00 0.17 0.00 0.00 -0.02 0.00 0.00 -0.06 0.02 0.01 -0.18 -0.01 0.01 -0.13 0.00 0.00 -0.06 -0.01 -0.01 0.11 0.00 -0.01 0.25 -0.01 0.00 0.26 -0.01 0.00 0.01 -0.05 0.04 -0.10 0.05 -0.03 -0.09 -0.25 0.02 -0.01 0.36 -0.01 -0.09 -0.03 0.03 -0.56 -0.10 0.02 -0.12 -0.01 0.01 -0.23 0.08 -0.01 -0.12 0.01 0.00 -0.13 0.00 -0.01 0.10 -0.03 0.05 -0.03 -0.03 -0.03 -0.04 0.00 0.05 -0.01 0.02 0.05 0.08 0.01 0.07 0.00 0.03 0.02 0.01 0.01 -0.02 0.00 0.07 -0.07 -0.01 -0.08 -0.03 -0.08 0.04 -0.06 0.05 -0.05 0.01 -0.05 0.06 0.06 0.14 0.01 0.07 -0.07 0.06 0.02 0.04 0.09 -0.04 0.33 -0.16 0.08 -0.25 0.35 -0.29 -0.18 0.10 0.14 -0.31 -0.36 -0.19 -0.24 -0.05 -0.07 0.19 0.09 -0.05 0.05 0.02 -0.09 0.06 0.04 -0.07 0.05 -0.08 0.00 -0.08 0.02 -0.02 -0.10 -0.06 0.08 0.03 -0.05 -0.04 0.01 0.00 0.09 0.02 0.04 0.07 -0.06 0.01 0.11 0.02 0.04 0.04 0.02 0.02 -0.03 0.00 0.08 -0.11 0.02 -0.09 -0.05 0.04 0.07 -0.10 -0.05 -0.08 0.02 0.03 0.11 0.08 -0.12 -0.01 0.11 0.09 0.10 0.05 0.01 0.21 -0.08 -0.32 0.31 -0.36 0.27 -0.21 0.04 0.20 -0.23 -0.12 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                             units="nonsi:hartree">-514.130417</scalar>
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               </property>
               <property>
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                        <array dataType="xsd:double" id="a1.29" size="3">0.000105866 0.000158545 0.000045441</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000032830 -0.000141574 -0.000055265</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000185241 -0.000044185 -0.000011022</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">0.000010568 0.000086939 0.000010314</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">0.000012148 0.000097036 0.000045923</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">0.000036349 0.000112447 -0.000027116</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">-0.000002962 0.000010710 -0.000021490</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">0.000259561 -0.000051836 -0.000286779</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">-0.000019683 -0.000027654 -0.000015792</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.38" size="3">-0.000000249 0.000020317 0.000005958</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.39" size="3">-0.000020583 -0.000023287 0.000007889</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.40" size="3">0.000014188 -0.000015381 0.000007216</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.41" size="3">-0.000020435 0.000016417 0.000017141</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.42" size="3">0.000008635 -0.000030571 0.000025352</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.43" size="3">-0.000011863 -0.000013701 0.000034385</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.44" size="3">0.000029835 0.000000105 0.000026728</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.45" size="3">0.000001328 0.000005335 0.000001334</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.46" size="3">-0.000014267 -0.000005505 0.000004664</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.47" size="3">-0.000003491 0.000010979 0.000005745</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.48" size="3">-0.000004020 -0.000009085 0.000005560</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.49" size="3">-0.000023507 0.000002058 0.000110837</array>
                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a2"
                        x3="0.631848"
                        y3="1.249318"
                        z3="0.083153"/>
                  <atom elementType="N"
                        id="a3"
                        x3="3.050496"
                        y3="0.879438"
                        z3="0.082159"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.409613"
                        y3="-0.122783"
                        z3="0.014866"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-2.032779"
                        y3="0.262225"
                        z3="0.008401"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.958958"
                        y3="-0.610907"
                        z3="-0.019037"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.525736"
                        y3="-1.011449"
                        z3="-0.021705"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.834103"
                        y3="-0.481233"
                        z3="0.01437"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-4.409633"
                        y3="0.960874"
                        z3="-0.091757"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.781937"
                        y3="-1.478575"
                        z3="-0.042519"/>
                  <atom elementType="C"
                        id="a11"
                        x3="4.061079"
                        y3="-1.366963"
                        z3="-0.018411"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.923382"
                        y3="1.656673"
                        z3="0.111347"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-1.799373"
                        y3="1.332715"
                        z3="0.043275"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-1.098839"
                        y3="-1.695848"
                        z3="-0.07378"/>
                  <atom elementType="H"
                        id="a15"
                        x3="1.367479"
                        y3="-2.094237"
                        z3="-0.076491"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-3.954347"
                        y3="1.958382"
                        z3="0.017934"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-5.165992"
                        y3="0.835423"
                        z3="0.706431"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-4.928801"
                        y3="0.924046"
                        z3="-1.070973"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-3.290867"
                        y3="-2.055284"
                        z3="0.764013"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-3.516563"
                        y3="-1.947656"
                        z3="-1.012069"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-4.87313"
                        y3="-1.549497"
                        z3="0.093736"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.087757"
                        y3="-1.979326"
                        z3="-0.939072"/>
                  <atom elementType="H"
                        id="a23"
                        x3="4.965675"
                        y3="-0.740597"
                        z3="0.01832"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.074005"
                        y3="-2.06386"
                        z3="0.840325"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.091217"
                        y3="2.738807"
                        z3="0.161907"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">150.1164</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C9H13N3/c1-8-6-9(11-7-10-8)4-5-12(2)3/h4-7H,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,9,10,6,5,7,12,8,4,3,2,1/E:(2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.2,11.2/rA:25NN2N2C3C3C3C3C3CCCC3HHHHHHHHHHHHH/rB:;;s2;s1;s4s5;s4;s3s7;s1;s1;s8;s2s3;s5;s6;s7;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
