<?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-KIMIK2024</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000078645</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">13-Jun-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">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="N"
                        id="a1"
                        x3="1.9053"
                        y3="-0.5481"
                        z3="-0.0968"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-0.3492"
                        y3="-1.3119"
                        z3="0.0035"/>
                  <atom elementType="N" id="a3" x3="2.8378" y3="0.4323" z3="0.1295"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.5160"
                        y3="-0.2745"
                        z3="-0.0493"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.1314"
                        y3="1.0566"
                        z3="-0.0606"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.2287"
                        y3="1.3412"
                        z3="-0.0143"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.1497"
                        y3="0.3008"
                        z3="0.0408"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.6630"
                        y3="-0.9964"
                        z3="0.0472"/>
                  <atom elementType="H"
                        id="a9"
                        x3="0.8290"
                        y3="1.8854"
                        z3="-0.1128"/>
                  <atom elementType="H"
                        id="a10"
                        x3="-1.5713"
                        y3="2.3716"
                        z3="-0.0234"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-3.2147"
                        y3="0.4992"
                        z3="0.0769"/>
                  <atom elementType="H"
                        id="a12"
                        x3="2.1872"
                        y3="-1.5201"
                        z3="-0.0537"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-2.3399"
                        y3="-1.8433"
                        z3="0.0891"/>
                  <atom elementType="H"
                        id="a14"
                        x3="3.7037"
                        y3="0.1729"
                        z3="-0.3408"/>
                  <atom elementType="H"
                        id="a15"
                        x3="3.0545"
                        y3="0.4538"
                        z3="1.1252"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
               </bondArray>
               <formula concise="C 5 H 7 N 3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">102.0736</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/C5H7N3/c6-8-5-3-1-2-4-7-5/h1-4,8H,6H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,7,5,8,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,7.2/rA:15NN2NC3C3C3C3C3HHHHHHH/rB:;s1;s1s2;s4;s5;s6;s2s7;s5;s6;s7;s1;s8;s3;s3;/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-6514.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=000078645.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">000078645</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="15">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="15">14 14 14 12 12 12 12 12 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="15">14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="15">2 2 2 0 0 0 0 0 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="15">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="15">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="15">1 1 1 2 2 3 3 4 5 5 6 6 7 7 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="15">3 4 12 4 8 14 15 5 6 9 7 10 8 11 13</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="15">1.3718 1.4168 1.013 1.3519 1.3519 1.0189 1.0192 1.3856 1.3903 1.0846 1.3906 1.0859 1.3855 1.0839 1.085</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="15">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="22">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="22">3 3 4 4 1 1 14 1 1 2 4 4 6 5 5 7 6 6 8 2 2 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="22">1 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="22">4 12 12 8 14 15 15 2 5 5 6 9 9 7 10 10 8 11 11 7 13 13</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="22">121.5348 119.3123 117.1788 116.3692 108.637 108.7081 105.9973 118.7315 117.2215 124.047 117.8989 123.7783 118.3202 119.7411 120.172 120.0868 117.9056 121.0058 121.0886 124.0382 115.1757 120.7861</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="22">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="28">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="28">4 4 12 12 3 3 12 12 8 8 4 4 1 1 2 2 4 4 9 9 5 5 10 10 6 6 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="28">1 1 1 1 1 1 1 1 2 2 2 2 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="28">3 3 3 3 4 4 4 4 4 4 8 8 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="28">14 15 14 15 2 5 2 5 1 5 7 13 6 9 6 9 7 10 7 10 8 11 8 11 2 13 2 13</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="28">-154.8078 90.2771 41.6289 -73.2862 -166.1293 13.8854 -2.2315 177.7832 -179.994 -0.0097 -0.0091 179.9948 -179.9942 0.6053 0.0213 -179.3792 -0.0144 -179.8742 179.4196 -0.4402 -0.0025 -179.9615 179.8574 -0.1016 0.015 -179.9891 179.974 -0.0301</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="28">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                  </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">75</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">100</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">15</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">15</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">15</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= 1953 NPrTT= 10059 LenC2= 1908 LenP2D= 7245.</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= 94 RedAO= T EigKep= 1.76D-03 NBF= 94</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 94 1.00D-06 EigRej= -1.00D+00 NBFU= 94</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 9 out of a maximum of 75</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="39">0.00312 0.01088 0.01502 0.02184 0.02214 0.02228 0.02234 0.02251 0.02269 0.02311 0.03251 0.03570 0.13960 0.15889 0.16000 0.16006 0.16017 0.16195 0.16925 0.21891 0.22168 0.22582 0.25061 0.25455 0.35301 0.35424 0.35455 0.35592 0.41038 0.43819 0.44117 0.44706 0.45372 0.46049 0.47331 0.49911 0.51527 0.52833 0.56064</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.50182707D-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">0.00139659 0.00000297 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000210 0.00000100 0.00000100</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="65">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="65">2.63455 2.63874 1.93899 2.59090 2.57520 1.93147 1.93183 2.69271 2.65910 2.06436 2.68190 2.07113 2.66891 2.06686 2.07241 2.13325 2.13228 2.01756 2.05351 2.02508 2.02628 2.03095 1.99143 2.14373 2.14802 2.05672 2.08328 2.14318 2.09406 2.08966 2.09947 2.05599 2.12297 2.10422 2.15807 2.01511 2.11001 -1.91158 1.89077 1.24604 -1.23479 -3.13181 0.01043 -0.00526 3.13698 -3.14019 0.00076 -0.00084 -3.14157 3.14060 -0.00124 -0.00029 3.14105 -0.00012 3.14121 -3.14146 -0.00012 0.00005 3.14155 -3.14129 0.00022 0.00045 3.14114 -3.14105 -0.00037</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="65">0.00019 -0.00009 -0.00003 0.00004 -0.00007 0.00001 -0.00002 -0.00002 -0.00007 0.00000 -0.00007 0.00000 0.00000 -0.00001 -0.00001 -0.00006 -0.00001 0.00007 -0.00007 -0.00005 -0.00008 0.00006 -0.00003 0.00001 0.00002 0.00001 -0.00004 0.00003 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00004 -0.00002 -0.00001 -0.00001 0.00006 -0.00004 0.00003 -0.00002 -0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="65">0.00036 -0.00028 0.00003 0.00028 -0.00002 -0.00011 -0.00010 0.00019 -0.00012 0.00005 0.00004 0.00003 0.00003 0.00001 0.00003 -0.00003 0.00002 0.00006 0.00008 -0.00005 -0.00060 0.00081 -0.00013 0.00029 -0.00016 0.00000 -0.00057 0.00056 0.00013 -0.00008 -0.00006 -0.00005 0.00001 0.00005 0.00000 0.00000 0.00000 0.00195 0.00139 -0.00245 -0.00302 -0.00189 -0.00242 0.00224 0.00172 -0.00070 -0.00017 0.00000 -0.00013 0.00071 0.00091 0.00014 0.00034 0.00006 0.00001 -0.00015 -0.00019 -0.00021 -0.00024 -0.00017 -0.00019 0.00019 0.00032 0.00022 0.00035</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="65">0.00028 -0.00010 -0.00007 -0.00006 -0.00010 0.00012 0.00003 -0.00007 -0.00007 -0.00002 -0.00013 -0.00001 0.00003 -0.00001 -0.00004 -0.00022 -0.00010 0.00035 -0.00030 -0.00031 -0.00040 -0.00037 -0.00010 -0.00009 0.00019 0.00005 0.00006 -0.00011 -0.00015 0.00011 0.00004 0.00004 -0.00008 0.00004 0.00018 -0.00013 -0.00005 0.00115 0.00282 -0.00172 -0.00004 -0.00217 -0.00187 0.00052 0.00081 -0.00003 -0.00033 0.00045 -0.00028 -0.00007 -0.00002 0.00025 0.00031 -0.00027 0.00014 -0.00033 0.00009 0.00038 0.00032 -0.00004 -0.00009 -0.00048 0.00029 -0.00043 0.00034</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="65">0.00064 -0.00038 -0.00004 0.00021 -0.00013 0.00001 -0.00007 0.00012 -0.00019 0.00003 -0.00009 0.00002 0.00005 -0.00001 -0.00001 -0.00026 -0.00008 0.00041 -0.00022 -0.00036 -0.00099 0.00044 -0.00022 0.00020 0.00003 0.00005 -0.00050 0.00045 -0.00002 0.00003 -0.00001 -0.00001 -0.00007 0.00008 0.00018 -0.00013 -0.00005 0.00309 0.00421 -0.00417 -0.00306 -0.00407 -0.00429 0.00275 0.00253 -0.00073 -0.00051 0.00045 -0.00040 0.00064 0.00089 0.00039 0.00065 -0.00021 0.00015 -0.00047 -0.00011 0.00016 0.00008 -0.00021 -0.00028 -0.00029 0.00061 -0.00021 0.00069</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="65">2.63518 2.63837 1.93895 2.59111 2.57507 1.93149 1.93177 2.69284 2.65891 2.06440 2.68181 2.07115 2.66896 2.06685 2.07240 2.13299 2.13220 2.01796 2.05328 2.02472 2.02529 2.03139 1.99121 2.14393 2.14805 2.05677 2.08278 2.14363 2.09404 2.08969 2.09946 2.05598 2.12290 2.10431 2.15825 2.01497 2.10996 -1.90849 1.89499 1.24186 -1.23785 -3.13587 0.00614 -0.00250 3.13951 -3.14092 0.00025 -0.00039 3.14121 3.14124 -0.00035 0.00010 -3.14148 -0.00033 3.14137 3.14126 -0.00023 0.00021 -3.14155 -3.14149 -0.00007 0.00016 -3.14143 -3.14126 0.00033</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">0.000186 0.000039 0.005558 0.001397</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">-5.085594e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="15">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="15">1 1 1 2 2 3 3 4 5 5 6 6 7 7 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="15">3 4 12 4 8 14 15 5 6 9 7 10 8 11 13</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="15">1.3941 1.3964 1.0261 1.371 1.3627 1.0221 1.0223 1.4249 1.4071 1.0924 1.4192 1.096 1.4123 1.0937 1.0967</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="15">-DE/DX =    0.0002|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="22">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="22">3 3 4 4 1 1 14 1 1 2 4 4 6 5 5 7 6 6 8 2 2 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="22">1 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="22">4 12 12 8 14 15 15 2 5 5 6 9 9 7 10 10 8 11 11 7 13 13</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="22">122.2261 122.1706 115.5974 117.6573 116.0285 116.0973 116.3646 114.1005 122.827 123.0725 117.8415 119.3634 122.795 119.9809 119.7284 120.2907 117.7997 121.6372 120.5631 123.6481 115.4571 120.8948</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="22">-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="27">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="27">4 4 12 12 3 3 12 12 8 8 4 4 1 1 2 2 4 4 9 9 5 5 10 10 6 6 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="27">1 1 1 1 1 1 1 1 2 2 2 2 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="27">3 3 3 3 4 4 4 4 4 4 8 8 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="27">14 15 14 15 2 5 2 5 1 5 7 13 6 9 6 9 7 10 7 10 8 11 8 11 2 13 2</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="27">-109.5257 108.3334 71.3926 -70.7483 -179.4394 0.5974 -0.3013 179.7355 -179.9198 0.0433 -0.0481 180.0012 179.9432 -0.071 -0.0166 -180.0309 -0.007 179.9783 180.0078 -0.0069 0.0028 -180.0023 -179.9824 0.0125 0.0258 -180.026 -179.9691</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="27">-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="N"
                                 id="a1"
                                 x3="1.9053"
                                 y3="-0.5481"
                                 z3="-0.0968">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-0.3492"
                                 y3="-1.3119"
                                 z3="0.0035">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a3" x3="2.8378" y3="0.4323" z3="0.1295">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.5160"
                                 y3="-0.2745"
                                 z3="-0.0493">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.1314"
                                 y3="1.0566"
                                 z3="-0.0606">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.2287"
                                 y3="1.3412"
                                 z3="-0.0143">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.1497"
                                 y3="0.3008"
                                 z3="0.0408">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.6630"
                                 y3="-0.9964"
                                 z3="0.0472">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a9"
                                 x3="0.8290"
                                 y3="1.8854"
                                 z3="-0.1128">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-1.5713"
                                 y3="2.3716"
                                 z3="-0.0234">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-3.2147"
                                 y3="0.4992"
                                 z3="0.0769">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="2.1872"
                                 y3="-1.5201"
                                 z3="-0.0537">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-2.3399"
                                 y3="-1.8433"
                                 z3="0.0891">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="3.7037"
                                 y3="0.1729"
                                 z3="-0.3408">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="3.0545"
                                 y3="0.4538"
                                 z3="1.1252">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                        </bondArray>
                        <formula concise="C 5 H 7 N 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">102.0736</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C5H7N3/c6-8-5-3-1-2-4-7-5/h1-4,8H,6H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,7,5,8,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,7.2/rA:15NN2NC3C3C3C3C3HHHHHHH/rB:;s1;s1s2;s4;s5;s6;s2s7;s5;s6;s7;s1;s8;s3;s3;/rC:;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="120">0.000000 2.382482 0.000000 1.371843 3.635255 0.000000 1.416781 1.351872 2.433576 0.000000 2.392299 2.417618 2.783970 1.385594 0.000000 3.660357 2.795134 4.169316 2.378169 1.390328 0.000000 4.145189 2.417435 4.990022 2.728561 2.405189 1.390579 0.000000 3.599232 1.351858 4.722834 2.297497 2.728791 2.378397 1.385513 0.000000 2.660940 3.409459 2.491081 2.183385 1.084564 2.130724 3.377455 3.813192 0.000000 4.540571 3.881034 4.819173 3.370362 2.151696 1.085901 2.151019 3.369988 2.450678 0.000000 5.228901 3.390658 6.053098 3.812173 3.394994 2.159045 1.083924 2.155336 4.278907 2.493332 0.000000 1.012970 2.545573 2.066085 2.084334 3.296323 4.456115 4.704605 3.886963 3.666828 5.410413 5.768462 0.000000 4.442277 2.062183 5.655843 3.261358 3.813024 3.374388 2.153061 1.084983 4.897540 4.285882 2.500546 4.540868 0.000000 1.952849 4.330031 1.018947 3.232115 3.690632 5.079380 5.867220 5.506294 3.353884 5.723692 6.938674 2.290949 6.385529 0.000000 1.953906 3.995132 1.019235 2.890303 3.211542 4.520148 5.318179 5.051729 2.921468 5.137632 6.356403 2.457294 5.953967 1.627735 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">5.1998801 1.5630338 1.2127097</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="24">-9.90434 -9.88986 -9.88974 -0.93265 -0.86487 -0.73959 -0.72446 -0.66155 -0.57314 -0.55481 -0.49602 -0.48420 -0.46075 -0.42943 -0.41145 -0.38654 -0.35900 -0.34381 -0.31775 -0.27494 -0.24531 -0.22873 -0.20020 -0.16907</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="65">-0.04235 -0.01561 0.05387 0.08561 0.11034 0.12425 0.12706 0.14445 0.14765 0.17106 0.17606 0.20791 0.22452 0.25076 0.27315 0.27467 0.28873 0.30185 0.33194 0.34361 0.34477 0.37019 0.39697 0.40280 0.40889 0.41504 0.42521 0.43006 0.46562 0.49695 0.50164 0.55271 0.56403 0.57682 0.60910 0.62698 0.63549 0.65200 0.67345 0.68985 0.70220 0.82124 0.86955 0.90673 0.91609 0.92101 0.94386 0.96590 0.98100 1.05391 1.12076 1.19494 1.24718 1.33012 1.38473 1.44042 1.51890 22.30982 22.50458 22.56553 22.65611 22.76276 31.40349 31.49459 31.56225</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="94">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="94">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</array>
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                        <scalar dataType="xsd:string" dictRef="x:label">12  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</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>
                     </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="94">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</array>
                     <array dataType="xsd:string" delimiter="|" dictRef="x:label" size="94">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   H  1S|2S|10  H  1S|2S|11  H  1S|2S|12  H  1S|2S|13  H  1S|2S|14  H  1S|2S|15  H  1S|2S</array>
                     <matrix cols="1" dataType="xsd:double" dictRef="g:totaloccup" rows="94">1.15905 0.83129 0.81829 0.70017 0.92156 0.93874 1.26000 0.13198 0.11917 0.50526 1.15965 0.83046 0.88135 0.71470 0.95158 1.12890 0.87936 -0.07210 0.26972 0.29837 1.15941 0.83096 0.85498 0.78741 0.93222 1.12072 0.99599 0.18934 0.43370 0.19709 1.17439 0.81419 0.77882 0.24150 0.83698 0.93227 0.79622 -0.07293 0.16771 0.19669 1.17427 0.81418 0.75200 0.48595 0.94228 0.93025 0.79397 0.05958 0.12279 0.24202 1.17441 0.81413 0.76100 0.49031 0.93346 0.94959 0.73334 -0.03176 0.12049 0.23551 1.17430 0.81420 0.75178 0.48643 0.94383 0.91710 0.79618 0.14117 -0.07877 0.25904 1.17440 0.81419 0.76889 0.47538 0.88224 0.96319 0.75585 0.11964 0.16314 0.22306 0.51251 0.20412 0.52087 0.24396 0.51865 0.24837 0.50033 0.20711 0.52263 0.23998 0.50886 0.20631 0.51112 0.21703</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">2.2292 0.6236 0.9917</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.5182</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-30.0361 -47.9176 -49.2076</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-4.2714 2.3838 0.3551</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">12.3510 -5.5305 -6.8205 -4.2714 2.3838 0.3551</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">34.5940 6.8049 0.7097 -6.3514 -13.7773 6.2010 4.9720 -1.0954 -0.4953 1.8636</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-635.3849 -302.2428 -56.5124 -26.1319 7.7838 -15.0767 -0.8637 3.7702 0.6103 -183.6094 -154.2246 -66.5340 4.9903 -0.5268 3.3681</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="N"
                                 id="a1"
                                 x3="1.886928"
                                 y3="-0.616907"
                                 z3="0.118684">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-0.33227"
                                 y3="-1.298014"
                                 z3="0.052599">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="2.91884"
                                 y3="0.319956"
                                 z3="0.151525">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.542689"
                                 y3="-0.242544"
                                 z3="0.06668">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.120561"
                                 y3="1.11794"
                                 z3="0.030667">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.261715"
                                 y3="1.375954"
                                 z3="-0.022032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.184326"
                                 y3="0.297682"
                                 z3="-0.03792">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.664248"
                                 y3="-1.014831"
                                 z3="0.000714">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a9"
                                 x3="0.870578"
                                 y3="1.912066"
                                 z3="0.04498">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-1.620679"
                                 y3="2.411108"
                                 z3="-0.050404">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-3.264099"
                                 y3="0.467074"
                                 z3="-0.078554">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="2.065087"
                                 y3="-1.627046"
                                 z3="0.145062">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-2.331214"
                                 y3="-1.88532"
                                 z3="-0.008938">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="3.488982"
                                 y3="0.389037"
                                 z3="-0.693955">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="3.413287"
                                 y3="0.413346"
                                 z3="1.041391">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                        </bondArray>
                        <formula concise="C 5 H 7 N 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">102.0736</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C5H7N3/c6-8-5-3-1-2-4-7-5/h1-4,8H,6H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,7,5,8,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,7.2/rA:15NN2NC3C3C3C3C3HHHHHHH/rB:;s1;s1s2;s4;s5;s6;s2s7;s5;s6;s7;s1;s8;s3;s3;/rC:;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="120">0.000000 2.322308 0.000000 1.394142 3.632813 0.000000 1.396363 1.371047 2.443296 0.000000 2.477397 2.458123 2.912344 1.424923 0.000000 3.728974 2.831880 4.315355 2.425547 1.407137 0.000000 4.175656 2.446334 5.106729 2.781976 2.447453 1.419202 0.000000 3.575348 1.362736 4.775887 2.339092 2.781214 2.424542 1.412326 0.000000 2.726556 3.428049 2.596448 2.179524 1.092414 2.199677 3.456233 3.872213 0.000000 4.636893 3.927874 5.002092 3.425747 2.170432 1.095994 2.187332 3.426597 2.542539 0.000000 5.267542 3.424669 6.188967 3.875085 3.448402 2.199727 1.093735 2.182166 4.381645 2.545759 0.000000 1.026068 2.421597 2.125970 2.059292 3.365889 4.484812 4.668572 3.782008 3.736600 5.470810 5.730232 0.000000 4.406572 2.084345 5.696670 3.311155 3.877156 3.432187 2.188130 1.096671 4.967345 4.354982 2.531576 4.406573 0.000000 2.058855 4.243284 1.022092 3.107749 3.521738 4.898429 5.711843 5.386019 3.117962 5.532773 6.781513 2.606917 6.286226 0.000000 2.059753 4.235052 1.022283 3.101708 3.515688 4.890105 5.701891 5.376250 3.115183 5.524843 6.770868 2.604659 6.275855 1.737166 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">5.0574136 1.5188844 1.1763512</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= 94 94 94 94 94 MxSgAt= 15 MxSgA2= 15.</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">15</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">15</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">15</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">15</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">15</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">15</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">15</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">15</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">15</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">15</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">15</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">15</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">15</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">15</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">15</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">15</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">15</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">15</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">15</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">15</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">15</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">15</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">15</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">15</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= 1953 NPrTT= 10059 LenC2= 1906 LenP2D= 7208.</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= 94 RedAO= T EigKep= 1.95D-03 NBF= 94</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 94 1.00D-06 EigRej= -1.00D+00 NBFU= 94</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= 94 94 94 94 94 MxSgAt= 15 MxSgA2= 15.</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">-358.338481046862</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-358.373243511355</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.034762464493</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-358.452216552154</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.078973040798</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-358.457538407487</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005321855333</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-358.463874818434</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.006336410947</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-358.464387444391</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000512625957</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-358.464397638618</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010194228</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-358.464402270540</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004631922</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-358.464376012970</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000026257570</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-358.464375712667</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000300303</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-358.464376106125</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000393458</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-358.464376107120</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000995</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-358.464376110318</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003199</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-358.464376110362</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000044</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-358.464376110375</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">-358.464376110377</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000002</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-358.464376110</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">3.572738370485e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.533375230275e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">4.686908847074e+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=10935933.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       46216 IEndB=       46216 NGot=   939524096 MDV=   929507536</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   929507536 LenY=   929498259</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=   4465 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">8.77034113e-01 2.45331438e-01 3.90154403e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="15">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="15">7 7 7 6 6 6 6 6 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.045649659 -0.032107814 -0.010747768</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008364819 -0.011760689 0.000186727</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.024472812 0.015041364 0.008207611</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.043411584 -0.007843662 -0.004282875</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011721249 0.034082821 0.000587404</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000502474 0.014616104 -0.000437779</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.019199545 0.003196786 0.000943568</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002637839 -0.018000855 -0.000379194</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009160610 -0.001938506 -0.000292485</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001319294 0.006678769 -0.000298824</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006925263 -0.000421166 0.000482182</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003538974 -0.012904972 0.002208120</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005144772 -0.006341686 0.000213850</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006897178 0.007296495 -0.013643975</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003327119 0.010407011 0.017253437</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.045649659</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.014649357</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-358.479494433510</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-358.479523474839</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000029041328</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-358.479523395999</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000078839</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-358.479523873640</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000477641</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-358.479524221809</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000348169</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-358.479524227991</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006182</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-358.479524228018</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000027</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-358.479524228111</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000093</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-358.479524228111</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000000</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">-358.479524228</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">3.567427196119e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.523737035961e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">4.642702004436e+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=10935296.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       46216 IEndB=       46216 NGot=   939524096 MDV=   929507536</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   929507536 LenY=   929498259</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=   4465 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="94">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="94">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</array>
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                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">3.567427196118D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT397.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-06-13T08:26:41.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="15">N N N C C C C C H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="15">-0.385500 -0.042000 -0.501817 0.134166 -0.317265 -0.180480 -0.205268 -0.339975 0.283369 0.235164 0.232973 0.292562 0.237394 0.284834 0.271842</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                               delimiter="|"
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-0.24019 -0.24202 -0.31602 0.40506 -0.27671 -1.19046 -0.07980 0.00213 0.14482 -0.90162 -0.05302 0.20525 0.31109 0.17777 0.05593 1.24239 -0.43444 -1.40763 0.28488 -0.17889 -0.30785 0.25100 0.00644 -0.13161 0.11379 -0.17467 0.15222 -0.12903 -0.01874 -0.01006 -0.00444 0.00554 0.00664 -0.07194 0.01452 -0.01268</matrix>
                        <list dictRef="x:label">
                           <scalar dataType="xsd:string" dictRef="x:label">1   N  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2   N  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3   N  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4   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">5   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">6   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">7   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">8   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">9   H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">10  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">11  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">12  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</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>
                        </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="94">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</array>
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                        <matrix cols="1" dataType="xsd:double" dictRef="g:totaloccup" rows="94">1.15907 0.83131 0.81628 0.70515 0.90483 0.94279 1.25916 0.10331 0.14813 0.49000 1.15969 0.83043 0.88148 0.73027 0.94931 1.11648 0.87727 -0.04313 0.27317 0.30774 1.15915 0.83146 0.82254 0.73058 0.98234 1.14052 0.97474 0.27064 0.45722 0.20135 1.17446 0.81419 0.78191 0.25513 0.83898 0.91953 0.77912 -0.07733 0.13355 0.19953 1.17433 0.81424 0.75091 0.49862 0.93028 0.90815 0.79561 0.06982 0.12541 0.25412 1.17446 0.81418 0.76146 0.50075 0.91981 0.94021 0.73027 -0.02863 0.11103 0.24106 1.17436 0.81425 0.75076 0.50661 0.93234 0.90117 0.79185 0.14070 -0.07059 0.26837 1.17445 0.81423 0.76887 0.48802 0.87457 0.95189 0.74885 0.11666 0.15994 0.22795 0.50962 0.22482 0.51580 0.25570 0.51416 0.26016 0.49054 0.20608 0.51722 0.25257 0.49768 0.20193 0.49761 0.20240</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="15">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="15">N N N C C C C C H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="15">-0.360043 -0.082717 -0.570536 0.180930 -0.321487 -0.164598 -0.209829 -0.325430 0.265565 0.228495 0.225681 0.303375 0.230208 0.300392 0.299993</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">9.16942224e-01 4.21269266e-01 3.65253547e-02</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">2.3306 1.0708 0.0928</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.5665</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-30.5451 -47.0055 -48.9401</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-1.6826 0.8479 -0.0579</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">11.6185 -4.8419 -6.7765 -1.6826 0.8479 -0.0579</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">30.1001 6.6103 -5.6348 -4.3657 -4.1429 -0.6903 8.1902 -0.8161 -2.4032 -0.0318</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-683.9539 -307.5434 -57.4153 15.6296 -7.6745 -7.4922 1.5002 -13.2093 2.8749 -182.0600 -148.1554 -68.9471 0.3454 -4.0570 6.6037</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">-358.4795242</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">6.515E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">8.153E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">8.6380391,-3.5998506,-5.0381885,-1.2509999,0.6304232,-0.043054</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C5H7N3)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.9169422 0.4212693 0.0365254</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="N"
                        id="a1"
                        x3="1.88692782"
                        y3="-0.61690744"
                        z3="0.11868446">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000238022 -0.000237240 0.000105209</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000064504 -0.000093398 -0.000029774</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000136443 0.000280691 -0.000015817</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000095965 0.000114773 -0.000039527</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000100274 0.000011315 0.000001584</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000022016 -0.000050413 0.000024090</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000026942 0.000028499 -0.000026405</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000081338 0.000036111 0.000053824</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000025395 -0.000020856 -0.000008660</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000001314 -0.000002917 -0.000005344</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000009391 0.000009963 0.000001123</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000032082 0.000031025 -0.000017561</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000011880 0.000007971 -0.000015071</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000013221 -0.000042895 -0.000029602</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000024118 -0.000072630 0.000001930</array>
                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a2"
                        x3="-0.33227015"
                        y3="-1.29801439"
                        z3="0.0525989"/>
                  <atom elementType="N"
                        id="a3"
                        x3="2.91883953"
                        y3="0.3199557"
                        z3="0.15152515"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.54268874"
                        y3="-0.24254413"
                        z3="0.06668035"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.12056071"
                        y3="1.11793963"
                        z3="0.030667"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.26171472"
                        y3="1.3759542"
                        z3="-0.02203171"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.18432557"
                        y3="0.29768188"
                        z3="-0.0379205"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.66424828"
                        y3="-1.0148312"
                        z3="0.00071388"/>
                  <atom elementType="H"
                        id="a9"
                        x3="0.87057796"
                        y3="1.91206589"
                        z3="0.04498031"/>
                  <atom elementType="H"
                        id="a10"
                        x3="-1.62067936"
                        y3="2.41110794"
                        z3="-0.05040406"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-3.26409911"
                        y3="0.46707408"
                        z3="-0.07855353"/>
                  <atom elementType="H"
                        id="a12"
                        x3="2.06508688"
                        y3="-1.62704554"
                        z3="0.14506161"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-2.33121427"
                        y3="-1.88531999"
                        z3="-0.00893806"/>
                  <atom elementType="H"
                        id="a14"
                        x3="3.4889824"
                        y3="0.38903691"
                        z3="-0.69395491"/>
                  <atom elementType="H"
                        id="a15"
                        x3="3.4132874"
                        y3="0.41334645"
                        z3="1.04139111"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">102.0736</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C5H7N3/c6-8-5-3-1-2-4-7-5/h1-4,8H,6H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,7,5,8,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,7.2/rA:15NN2NC3C3C3C3C3HHHHHHH/rB:;s1;s1s2;s4;s5;s6;s2s7;s5;s6;s7;s1;s8;s3;s3;/rC:;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2026</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000078645</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">13-Jun-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">39</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C5H7N3)]</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">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="N"
                        id="a1"
                        x3="1.88693"
                        y3="-0.61691"
                        z3="0.11868"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-0.33227"
                        y3="-1.29801"
                        z3="0.0526"/>
                  <atom elementType="N"
                        id="a3"
                        x3="2.91884"
                        y3="0.31996"
                        z3="0.15153"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.54269"
                        y3="-0.24254"
                        z3="0.06668"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.12056"
                        y3="1.11794"
                        z3="0.03067"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.26172"
                        y3="1.37595"
                        z3="-0.02203"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.18433"
                        y3="0.29768"
                        z3="-0.03792"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.66425"
                        y3="-1.01483"
                        z3="0.00071"/>
                  <atom elementType="H"
                        id="a9"
                        x3="0.87058"
                        y3="1.91207"
                        z3="0.04498"/>
                  <atom elementType="H"
                        id="a10"
                        x3="-1.62068"
                        y3="2.41111"
                        z3="-0.0504"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-3.2641"
                        y3="0.46707"
                        z3="-0.07855"/>
                  <atom elementType="H"
                        id="a12"
                        x3="2.06509"
                        y3="-1.62705"
                        z3="0.14506"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-2.33121"
                        y3="-1.88532"
                        z3="-0.00894"/>
                  <atom elementType="H"
                        id="a14"
                        x3="3.48898"
                        y3="0.38904"
                        z3="-0.69396"/>
                  <atom elementType="H"
                        id="a15"
                        x3="3.41329"
                        y3="0.41335"
                        z3="1.04139"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
               </bondArray>
               <formula concise="C 5 H 7 N 3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">102.0736</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/C5H7N3/c6-8-5-3-1-2-4-7-5/h1-4,8H,6H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,7,5,8,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,7.2/rA:15NN2NC3C3C3C3C3HHHHHHH/rB:;s1;s1s2;s4;s5;s6;s2s7;s5;s6;s7;s1;s8;s3;s3;/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-29295.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=000078645-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">000078645</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="15">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="15">14 14 14 12 12 12 12 12 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="15">14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="15">2 2 2 0 0 0 0 0 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="15">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">0.000273 0.000087 0.013314 0.004602</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.377113e-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">344.2445856158</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">94</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">220</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">94</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">29</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">15</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">15</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">15</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="N"
                                 id="a1"
                                 x3="1.886928"
                                 y3="-0.616907"
                                 z3="0.118684">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-0.33227"
                                 y3="-1.298014"
                                 z3="0.052599">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="2.91884"
                                 y3="0.319956"
                                 z3="0.151525">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.542689"
                                 y3="-0.242544"
                                 z3="0.06668">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.120561"
                                 y3="1.11794"
                                 z3="0.030667">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.261715"
                                 y3="1.375954"
                                 z3="-0.022032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.184326"
                                 y3="0.297682"
                                 z3="-0.03792">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.664248"
                                 y3="-1.014831"
                                 z3="0.000714">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a9"
                                 x3="0.870578"
                                 y3="1.912066"
                                 z3="0.04498">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-1.620679"
                                 y3="2.411108"
                                 z3="-0.050404">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-3.264099"
                                 y3="0.467074"
                                 z3="-0.078554">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="2.065087"
                                 y3="-1.627046"
                                 z3="0.145062">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-2.331214"
                                 y3="-1.88532"
                                 z3="-0.008938">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="3.488982"
                                 y3="0.389037"
                                 z3="-0.693955">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="3.413287"
                                 y3="0.413346"
                                 z3="1.041391">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                        </bondArray>
                        <formula concise="C 5 H 7 N 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">102.0736</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C5H7N3/c6-8-5-3-1-2-4-7-5/h1-4,8H,6H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,7,5,8,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,7.2/rA:15NN2NC3C3C3C3C3HHHHHHH/rB:;s1;s1s2;s4;s5;s6;s2s7;s5;s6;s7;s1;s8;s3;s3;/rC:;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="120">0.000000 2.322308 0.000000 1.394142 3.632813 0.000000 1.396363 1.371046 2.443297 0.000000 2.477397 2.458123 2.912344 1.424923 0.000000 3.728974 2.831880 4.315356 2.425547 1.407137 0.000000 4.175656 2.446334 5.106730 2.781977 2.447454 1.419202 0.000000 3.575348 1.362736 4.775887 2.339092 2.781214 2.424542 1.412326 0.000000 2.726555 3.428048 2.596448 2.179524 1.092413 2.199677 3.456233 3.872212 0.000000 4.636893 3.927874 5.002092 3.425746 2.170431 1.095994 2.187332 3.426597 2.542539 0.000000 5.267542 3.424669 6.188967 3.875085 3.448402 2.199727 1.093734 2.182166 4.381645 2.545759 0.000000 1.026069 2.421597 2.125971 2.059292 3.365890 4.484812 4.668573 3.782008 3.736600 5.470810 5.730233 0.000000 4.406572 2.084345 5.696671 3.311155 3.877156 3.432187 2.188130 1.096671 4.967345 4.354983 2.531576 4.406573 0.000000 2.058855 4.243283 1.022091 3.107749 3.521738 4.898429 5.711843 5.386018 3.117961 5.532772 6.781512 2.606917 6.286225 0.000000 2.059753 4.235051 1.022282 3.101707 3.515688 4.890105 5.701891 5.376250 3.115183 5.524842 6.770868 2.604659 6.275854 1.737166 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C5H7N3</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="N"
                                 id="a1"
                                 x3="1.775827"
                                 y3="-0.581758"
                                 z3="-0.004988">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-0.429481"
                                 y3="-1.309566"
                                 z3="0.000183">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="2.788315"
                                 y3="0.376585"
                                 z3="0.003967">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.423008"
                                 y3="-0.235776"
                                 z3="-0.002084">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.028683"
                                 y3="1.115661"
                                 z3="-0.002301">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.417083"
                                 y3="1.344522"
                                 z3="-0.000432">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.316768"
                                 y3="0.246935"
                                 z3="0.001436">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.768128"
                                 y3="-1.054471"
                                 z3="0.001396">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a9"
                                 x3="0.704482"
                                 y3="1.925496"
                                 z3="-0.003653">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-1.798543"
                                 y3="2.371991"
                                 z3="-0.000182">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-3.400629"
                                 y3="0.393557"
                                 z3="0.002948">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="1.976045"
                                 y3="-1.588091"
                                 z3="-0.000229">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-2.416539"
                                 y3="-1.938919"
                                 z3="0.003222">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="3.325228"
                                 y3="0.469886"
                                 z3="-0.860723">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="3.313251"
                                 y3="0.468034"
                                 z3="0.8764">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                        </bondArray>
                        <formula concise="C 5 H 7 N 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">102.0736</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C5H7N3/c6-8-5-3-1-2-4-7-5/h1-4,8H,6H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,7,5,8,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,7.2/rA:15NN2NC3C3C3C3C3HHHHHHH/rB:;s1;s1s2;s4;s5;s6;s2s7;s5;s6;s7;s1;s8;s3;s3;/rC:;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">5.0574145 1.5188841 1.1763511</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= 1953 NPrTT= 10059 LenC2= 1906 LenP2D= 7208.</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= 94 RedAO= T EigKep= 1.95D-03 NBF= 94</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 94 1.00D-06 EigRej= -1.00D+00 NBFU= 94</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= 94 94 94 94 94 MxSgAt= 15 MxSgA2= 15.</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">-358.362543886247</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-358.389867853293</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.027323967047</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-358.464575472680</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.074707619387</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-358.470391703323</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005816230643</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-358.478834148469</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.008442445146</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-358.479454095873</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000619947404</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-358.479477271039</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000023175166</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-358.479482897609</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005626570</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-358.479522584935</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000039687326</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-358.479522271982</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000312953</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-358.479522688889</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000416906</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-358.479522692333</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003445</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-358.479522697214</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004881</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-358.479522697274</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000060</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-358.479522697291</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000017</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-358.479522697288</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000003</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">-358.479522697</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">3.567427436932e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.523737077697e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">4.642702256904e+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=10935452.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       46372 IEndB=       46372 NGot=   939524096 MDV=   929507380</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   929507380 LenY=   929498103</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=   4465 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=    15.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     16 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=111111111111111</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= 939523848 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=10928898.</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= 4465 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 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">45 vectors produced by pass 0 Test12= 3.93D-15 2.08D-09 XBig12= 2.35D+02 1.08D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 45 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">45 vectors produced by pass 1 Test12= 3.93D-15 2.08D-09 XBig12= 4.57D+01 1.47D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">45 vectors produced by pass 2 Test12= 3.93D-15 2.08D-09 XBig12= 2.93D-01 9.26D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">45 vectors produced by pass 3 Test12= 3.93D-15 2.08D-09 XBig12= 8.83D-05 2.31D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">30 vectors produced by pass 4 Test12= 3.93D-15 2.08D-09 XBig12= 1.53D-08 2.15D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">5 vectors produced by pass 5 Test12= 3.93D-15 2.08D-09 XBig12= 1.33D-12 2.13D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 3.93D-15 2.08D-09 XBig12= 2.21D-16 2.57D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.24D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 217 with 48 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 72.81 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">108.458 1.252 75.212 -0.046 0.000 34.761</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">207.524 -0.168 156.403 -0.211 -0.004 50.004</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">PT254.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-06-13T08:27:57.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="29">-14.03509 -14.01983 -13.98157 -9.96459 -9.92439 -9.91054 -9.89683 -9.89455 -0.91153 -0.84896 -0.73484 -0.71399 -0.65459 -0.56502 -0.55082 -0.48675 -0.47663 -0.47365 -0.42537 -0.40730 -0.38301 -0.35285 -0.34273 -0.31937 -0.26897 -0.24073 -0.21133 -0.19837 -0.17721</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="65">-0.04381 -0.01848 0.05316 0.08540 0.10252 0.12417 0.13962 0.14055 0.14102 0.16038 0.16782 0.20488 0.22087 0.24149 0.26645 0.27689 0.27899 0.30324 0.33414 0.34392 0.34865 0.36620 0.39335 0.39807 0.40719 0.41318 0.41548 0.42052 0.45833 0.47397 0.51940 0.53944 0.54766 0.57175 0.59408 0.60282 0.61733 0.62634 0.67499 0.68496 0.70384 0.81824 0.86568 0.90140 0.91311 0.93036 0.93882 0.94725 0.96854 1.08158 1.10730 1.18320 1.21908 1.31745 1.36349 1.42415 1.51311 22.30831 22.49549 22.55373 22.63866 22.73428 31.39941 31.48416 31.56139</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="15">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="15">N N N C C C C C H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="15">-0.360069 -0.082732 -0.570525 0.180955 -0.321494 -0.164597 -0.209861 -0.325377 0.265554 0.228491 0.225689 0.303377 0.230209 0.300391 0.299989</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="8">1 2 3 4 5 6 7 8</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="8">N N N C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="8">-0.056692 -0.082732 0.029854 0.180955 -0.055940 0.063894 0.015828 -0.095168</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">9.08622392e-01 4.40403712e-01 9.17780763e-03</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.08458230e+02 1.25196377e+00 7.52123995e+01 -4.61761550e-02 2.31922862e-04 3.47610752e+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">-10.5521 -8.2363 -0.0007 -0.0004 0.0006 12.4557 93.3331 201.7552 224.1954</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="39">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="39">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="39">93.3055 201.7551 224.1945 318.2953 413.8478 428.8656 471.4969 518.4361 597.4048 604.7391 638.5183 742.7232 779.5816 825.5018 880.7441 945.0775 950.4976 989.5615 1029.2364 1080.3056 1151.5737 1186.7599 1227.8254 1265.5868 1316.9051 1349.3587 1416.0222 1445.5254 1495.2224 1566.1746 1594.5805 1668.2067 3124.6761 3135.9958 3169.0710 3181.7994 3458.6989 3467.5374 3591.9192</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="39">3.3989 4.6543 3.7715 1.1198 3.4047 1.2915 5.4844 2.7521 7.2756 1.0798 6.5325 2.0648 1.8836 5.1795 1.3457 1.4213 6.3013 1.3039 2.1886 1.6903 1.0851 3.7081 1.1775 1.6203 2.1585 3.6004 1.9024 2.1015 2.4239 4.9308 4.8470 1.1816 1.0886 1.0899 1.0962 1.0973 1.0521 1.0636 1.1063</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="39">0.0174 0.1116 0.1117 0.0668 0.3436 0.1400 0.7183 0.4358 1.5299 0.2327 1.5692 0.6711 0.6745 2.0796 0.6151 0.7479 3.3541 0.7523 1.3660 1.1623 0.8478 3.0770 1.0459 1.5291 2.2056 3.8624 2.2475 2.5873 3.1928 7.1261 7.2613 1.9374 6.2623 6.3149 6.4862 6.5450 7.4155 7.5346 8.4099</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="39">14.6167 0.3197 10.1129 87.1019 6.2442 251.9027 16.4014 1.6623 14.1153 76.9415 9.6368 21.7524 67.0668 1.0691 3.2103 1.9088 9.0529 1.5525 5.3385 1.6699 7.1136 9.6657 1.4389 3.4392 15.9220 13.0127 6.2420 91.2138 103.7395 17.0617 191.9113 61.6129 18.8863 18.6671 24.9152 6.3234 2.7671 23.6001 3.1760</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="15">7 7 7 6 6 6 6 6 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="1755">0.00 0.00 0.23 0.00 0.00 0.02 0.00 0.00 -0.25 0.00 0.00 0.14 0.00 0.00 0.17 0.00 0.00 0.03 0.00 0.00 -0.13 0.00 0.00 -0.11 0.00 0.00 0.28 0.00 0.00 0.04 0.00 0.00 -0.26 0.00 0.00 0.06 0.00 0.00 -0.21 -0.30 -0.09 -0.46 0.30 0.10 -0.45 0.00 0.00 0.32 0.00 0.00 -0.25 0.00 0.01 -0.02 0.00 0.00 -0.11 0.00 0.00 -0.23 0.00 0.00 0.04 0.00 0.00 0.26 0.00 0.00 -0.05 0.00 0.00 -0.36 0.01 0.00 0.10 0.00 0.00 0.54 0.01 0.00 0.34 0.00 0.00 -0.13 -0.03 -0.25 -0.06 0.02 0.27 -0.06 0.02 -0.04 -0.01 -0.07 -0.12 0.00 -0.22 0.23 0.00 -0.01 -0.17 0.00 0.12 -0.13 0.00 0.16 0.02 0.00 0.07 0.09 0.00 -0.05 0.04 0.00 0.22 -0.23 0.01 0.26 0.05 0.00 0.08 0.18 -0.01 0.26 0.01 0.00 -0.15 0.11 0.00 -0.26 0.40 0.00 -0.26 0.40 0.01 0.00 0.00 -0.03 0.00 0.00 0.02 0.00 0.00 -0.05 0.00 0.00 -0.02 0.00 0.00 0.03 0.00 0.00 0.05 0.00 0.00 -0.03 0.00 0.00 -0.02 0.00 0.00 0.04 0.00 0.00 0.11 0.00 0.00 -0.06 0.00 0.00 0.48 0.00 0.00 -0.03 0.38 -0.46 0.14 -0.38 0.45 0.13 0.00 0.00 -0.01 0.00 0.00 0.25 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 -0.23 0.00 0.00 0.22 0.00 0.00 -0.03 0.00 0.00 -0.20 0.00 0.00 -0.45 0.00 0.00 0.51 0.00 0.00 -0.07 0.00 0.00 -0.01 0.00 0.00 -0.51 -0.11 0.14 -0.04 0.11 -0.15 -0.04 -0.01 0.02 0.00 -0.02 -0.02 0.00 0.00 0.14 0.00 -0.01 -0.02 0.00 0.00 -0.03 0.00 0.01 -0.01 0.00 -0.01 0.01 0.00 -0.02 0.00 0.00 0.03 -0.05 0.00 0.03 0.00 0.00 0.00 0.02 0.00 0.02 0.02 0.00 -0.04 0.01 0.00 0.31 -0.61 0.08 0.32 -0.62 -0.08 0.25 0.07 0.00 -0.14 -0.01 0.00 0.32 0.04 0.00 0.07 -0.13 0.00 -0.08 -0.19 0.00 -0.08 -0.06 0.00 -0.24 0.08 0.00 -0.19 0.09 0.00 -0.14 -0.13 0.00 0.10 0.01 0.00 -0.23 0.14 0.00 0.39 0.10 0.00 -0.19 0.09 0.00 0.19 0.34 -0.04 0.17 0.35 0.04 0.00 0.00 -0.10 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.26 0.00 0.00 0.04 0.00 0.00 -0.13 0.00 0.00 0.20 0.00 0.00 -0.14 0.00 0.00 -0.32 0.00 0.00 -0.55 0.00 0.00 0.18 0.00 0.00 0.02 0.00 0.00 -0.60 0.10 -0.07 0.04 -0.10 0.08 0.04 0.10 -0.22 -0.02 -0.08 0.42 -0.01 -0.15 0.07 0.00 0.19 0.09 0.00 0.19 0.07 0.00 0.09 -0.31 0.00 -0.19 -0.10 0.00 -0.12 -0.02 0.00 -0.08 0.30 0.02 0.08 -0.31 0.01 -0.16 0.14 0.01 0.12 -0.21 0.24 0.16 -0.23 0.00 -0.11 0.00 0.01 0.02 -0.14 -0.06 0.00 0.01 -0.06 0.00 -0.02 -0.03 0.01 0.00 0.02 -0.01 0.00 0.01 -0.01 0.00 0.00 -0.01 0.01 0.00 0.01 0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.07 0.00 0.01 0.03 0.01 -0.01 0.02 -0.01 0.01 0.87 0.00 0.01 0.03 -0.23 0.24 -0.10 0.23 -0.23 -0.10 -0.12 0.27 0.00 -0.19 -0.01 0.00 0.18 -0.03 0.00 -0.18 0.07 0.00 0.21 0.12 0.00 0.23 -0.14 0.00 0.13 -0.11 0.00 -0.25 -0.24 0.00 0.30 0.03 0.00 0.05 -0.21 0.00 0.18 0.29 0.00 -0.17 0.26 0.05 -0.26 -0.23 0.00 0.04 0.15 -0.05 0.06 0.14 0.04 0.00 0.00 -0.01 0.00 0.00 -0.14 0.00 0.00 0.00 0.00 0.00 0.14 0.00 0.00 -0.06 0.00 0.00 0.16 0.00 0.00 -0.07 0.00 0.00 0.14 0.00 0.00 -0.60 0.00 0.00 -0.25 0.00 0.00 -0.69 0.00 0.00 -0.01 0.00 0.00 -0.04 0.02 -0.01 0.01 -0.02 0.01 0.01 0.00 0.00 0.03 0.00 0.00 0.07 0.00 0.00 0.01 0.00 0.00 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0.02 -0.09 0.00 0.10 -0.56 0.00 -0.05 0.13 0.00 0.32 -0.28 0.00 0.03 -0.01 0.00 0.06 -0.12 -0.01 0.04 0.03 0.00 0.04 0.03 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.08 0.00 0.00 -0.12 0.00 0.00 0.06 0.00 0.00 -0.02 0.00 0.00 -0.53 0.00 0.00 0.73 0.00 0.00 -0.35 0.00 0.00 0.00 0.00 0.00 0.17 -0.01 0.01 0.00 0.01 -0.01 0.00 -0.01 0.02 0.00 0.06 0.04 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.08 -0.02 0.00 0.00 0.18 0.00 -0.19 -0.01 0.00 -0.02 -0.15 0.00 0.51 -0.39 0.00 0.28 0.30 0.00 -0.22 -0.10 0.00 -0.02 0.01 0.00 0.30 -0.40 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.02 0.02 0.00 0.07 -0.01 0.00 -0.04 -0.02 0.00 0.07 0.05 0.00 -0.11 -0.06 0.00 0.03 0.02 0.00 0.03 0.08 0.00 -0.07 -0.13 0.00 -0.44 0.23 0.00 0.29 0.11 0.00 0.11 0.72 0.00 -0.06 0.00 0.00 0.05 -0.23 0.00 -0.02 -0.04 0.01 -0.02 -0.04 -0.01 0.00 0.01 0.00 -0.03 0.00 0.00 -0.01 -0.01 0.00 0.02 -0.01 0.00 0.00 0.01 0.00 0.05 0.04 0.00 0.00 -0.03 0.00 -0.02 -0.01 0.00 -0.37 0.33 0.00 0.58 0.23 0.00 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                     </module>
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               <property dictRef="cc:thermochemistry">
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                             dataType="xsd:double"
                             dictRef="cc:moi.eigenvectors"
                             rows="3">1.0 0.00189 6.0E-5 -0.00189 1.0 -6.0E-5 -6.0E-5 6.0E-5 1.0</matrix>
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                            dictRef="cc:rottemp"
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                            dictRef="cc:rotconst"
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               </property>
               <property dictRef="cc:zeropoint">
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               </property>
               <property>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.037</scalar>
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                        id="a15"
                        x3="3.413287"
                        y3="0.413346"
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                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
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                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,7,5,8,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,7.2/rA:15NN2NC3C3C3C3C3HHHHHHH/rB:;s1;s1s2;s4;s5;s6;s2s7;s5;s6;s7;s1;s8;s3;s3;/rC:;;;;;;;;;;;;;;;</scalar>
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            </molecule>
         </module>
      </module>
   </module>
</module>
