<?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-KIMIK2025</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000249067</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">4-Feb-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#popt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInputnosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="N"
                        id="a1"
                        x3="0.80245"
                        y3="-1.46268"
                        z3="-0.03023"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-5.47034"
                        y3="-0.26353"
                        z3="0.05251"/>
                  <atom elementType="N"
                        id="a3"
                        x3="2.17675"
                        y3="-1.52567"
                        z3="0.00857"/>
                  <atom elementType="N"
                        id="a4"
                        x3="4.11388"
                        y3="-2.86156"
                        z3="-0.0086"/>
                  <atom elementType="N"
                        id="a5"
                        x3="2.14697"
                        y3="-3.77438"
                        z3="-1.03185"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.2521"
                        y3="-0.2745"
                        z3="0.07326"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.2320"
                        y3="-0.28862"
                        z3="0.04784"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.90288"
                        y3="1.04092"
                        z3="0.10981"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.95586"
                        y3="0.71377"
                        z3="-0.63771"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.96722"
                        y3="-1.24537"
                        z3="0.79543"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-4.05862"
                        y3="-0.23483"
                        z3="0.10493"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.64964"
                        y3="1.89715"
                        z3="1.19202"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.78369"
                        y3="1.43695"
                        z3="-0.90698"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.34641"
                        y3="0.74323"
                        z3="-0.62545"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.35902"
                        y3="-1.22864"
                        z3="0.8236"/>
                  <atom elementType="C"
                        id="a16"
                        x3="1.27471"
                        y3="3.14517"
                        z3="1.25256"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.40048"
                        y3="2.68965"
                        z3="-0.84361"/>
                  <atom elementType="C"
                        id="a18"
                        x3="2.14722"
                        y3="3.54396"
                        z3="0.23426"/>
                  <atom elementType="C"
                        id="a19"
                        x3="2.7322"
                        y3="-2.68792"
                        z3="-0.32765"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.40526"
                        y3="1.46692"
                        z3="-1.20526"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.42278"
                        y3="-2.01924"
                        z3="1.3413"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.0305"
                        y3="1.58433"
                        z3="1.98327"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.99338"
                        y3="0.76169"
                        z3="-1.73591"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.87875"
                        y3="1.50498"
                        z3="-1.18748"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.89972"
                        y3="-1.98702"
                        z3="1.3819"/>
                  <atom elementType="H"
                        id="a26"
                        x3="1.08246"
                        y3="3.80721"
                        z3="2.09454"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.08293"
                        y3="2.9975"
                        z3="-1.63328"/>
                  <atom elementType="H"
                        id="a28"
                        x3="2.63087"
                        y3="4.51731"
                        z3="0.28268"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-5.9435"
                        y3="-0.75741"
                        z3="0.79398"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-5.93435"
                        y3="0.59661"
                        z3="-0.19742"/>
                  <atom elementType="H"
                        id="a31"
                        x3="4.68277"
                        y3="-3.23507"
                        z3="-0.76168"/>
                  <atom elementType="H"
                        id="a32"
                        x3="4.54799"
                        y3="-2.03041"
                        z3="0.39469"/>
                  <atom elementType="H"
                        id="a33"
                        x3="1.1277"
                        y3="-3.77037"
                        z3="-1.0464"/>
                  <atom elementType="H"
                        id="a34"
                        x3="2.51609"
                        y3="-4.69673"
                        z3="-0.83495"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a30" order="S"/>
                  <bond atomRefs2="a2 a29" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a4 a32" order="S"/>
                  <bond atomRefs2="a4 a31" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a5 a33" order="S"/>
                  <bond atomRefs2="a5 a34" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a15 a25" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a26" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a27" order="S"/>
                  <bond atomRefs2="a18 a28" order="S"/>
               </bondArray>
               <formula concise="C14H15N5"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">238.18329999999986</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C14H15N5/c15-12-8-6-11(7-9-12)13(18-19-14(16)17)10-4-2-1-3-5-10/h1-9H,15-17H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,16,17,12,13,9,10,14,15,8,6,11,7,19,2,4,5,1,3/E:(2,3)(4,5)(6,7)(8,9)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.2,19.2/rA:34N2NN2NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s1;;;;s1s6;s7;s6;s6;s2;s8;s8;s9s11;s10s11;s12;s13;s16s17;s3s4s5;s9;s10;s12;s13;s14;s15;s16;s17;s18;s2;s2;s4;s4;s5;s5;/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-1445.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=000249067.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000249067</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="34">14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="34">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="35">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="35">1 1 2 2 2 3 4 4 4 5 5 5 6 6 6 7 8 8 9 9 10 10 11 11 12 12 13 13 14 15 16 16 17 17 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="35">3 7 11 29 30 19 19 31 32 19 33 34 7 9 10 8 12 13 14 20 15 21 14 15 16 22 17 23 24 25 18 26 18 27 28</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="35">1.3763 1.3076 1.413 1.0088 1.0088 1.3313 1.4286 1.015 1.0207 1.4208 1.0194 1.0128 1.4844 1.4062 1.4055 1.4905 1.403 1.4023 1.3909 1.092 1.3922 1.0924 1.4133 1.4119 1.3971 1.0893 1.3978 1.0895 1.0861 1.0859 1.399 1.0882 1.3985 1.0882 1.088</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="35">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="53">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="53">3 11 11 29 1 19 19 31 19 19 33 7 7 9 1 1 6 7 7 12 6 6 14 6 6 15 2 2 14 8 8 16 8 8 17 9 9 11 10 10 11 12 12 18 13 13 18 16 16 17 3 3 4</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="53">1 2 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="53">7 29 30 30 19 31 32 32 33 34 34 9 10 10 6 8 8 12 13 13 14 20 20 15 21 21 14 15 15 16 22 22 17 23 23 11 24 24 11 25 25 18 26 26 18 27 27 17 28 28 4 5 5</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="53">118.3603 116.8277 116.8362 112.57 116.7086 114.9031 113.6146 110.7571 114.5767 116.7377 111.7635 119.8942 120.7249 119.3798 116.4694 127.3742 116.156 119.6832 120.2968 120.02 120.7149 119.6786 119.6065 120.7132 119.5068 119.7799 119.8929 119.9757 120.0307 119.8561 119.8509 120.2926 119.8277 119.8347 120.3331 119.5849 120.022 120.3861 119.5716 119.9865 120.4335 120.1404 119.8638 119.9958 120.1668 119.8279 120.0046 119.9869 119.9916 120.0212 116.9505 128.3798 114.5886</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="53">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="73">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="73">7 3 3 29 29 30 30 1 1 31 31 32 32 33 33 34 34 9 9 10 10 7 7 10 10 7 7 9 9 1 1 6 6 7 7 13 13 7 7 12 12 6 6 20 20 6 6 21 21 2 2 15 15 2 2 14 14 8 8 22 22 8 8 23 23 12 12 26 26 13 13 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="73">1 1 1 2 2 2 2 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="73">3 7 7 11 11 11 11 19 19 19 19 19 19 19 19 19 19 7 7 7 7 9 9 9 9 10 10 10 10 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="73">19 6 8 14 15 14 15 4 5 3 5 3 5 3 4 3 4 1 8 1 8 14 20 14 20 15 21 15 21 12 13 12 13 16 22 16 22 17 23 17 23 11 24 11 24 11 25 11 25 9 24 9 24 10 25 10 25 18 26 18 26 18 27 18 27 17 28 17 28 16 28 16 28</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="73">-167.4888 -176.9174 3.3058 -160.6976 22.9504 -23.1458 160.5022 -166.3792 17.0974 -133.0204 43.9829 -4.0134 172.9899 -18.7067 164.7013 -152.0937 31.3143 -140.286 39.5164 39.323 -140.8746 -179.9842 -0.025 0.4015 -179.6393 179.7337 -0.1448 -0.6553 179.4662 -122.6158 57.3719 57.6068 -122.4055 -179.8874 0.3469 0.1248 -179.6409 179.5663 -1.1956 -0.4459 178.7921 -0.2882 -179.3243 179.7526 0.7165 0.7891 179.7389 -179.3328 -0.3829 -175.9302 3.1023 0.4198 179.4523 175.6784 -3.2666 -0.6685 -179.6136 0.2642 -179.6769 -179.9712 0.0878 0.3795 -179.9183 -178.8547 0.8476 -0.3315 179.8573 179.6095 -0.2017 0.0084 179.8194 -179.6934 0.1177</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="73">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">171</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">204</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">34</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 10440 NPrTT= 53745 LenC2= 9187 LenP2D= 29730.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 220 RedAO= T EigKep= 5.78D-04 NBF= 220</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 10 out of a maximum of 171</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="96">0.00446 0.00863 0.01196 0.01251 0.01445 0.01520 0.01600 0.01670 0.01753 0.01804 0.01875 0.01907 0.01952 0.02036 0.02042 0.02053 0.02079 0.02084 0.02090 0.02098 0.02105 0.02110 0.02112 0.02113 0.02116 0.02126 0.02128 0.02154 0.02606 0.03487 0.04841 0.14671 0.15583 0.15905 0.15999 0.15999 0.16000 0.16000 0.16000 0.16001 0.16002 0.16007 0.16010 0.16018 0.16061 0.16194 0.21874 0.22003 0.22016 0.22412 0.22998 0.23412 0.24009 0.24845 0.24987 0.25018 0.25229 0.25330 0.27541 0.29414 0.33457 0.34559 0.34580 0.34727 0.34907 0.34988 0.35026 0.35043 0.35170 0.35280 0.35470 0.38218 0.40341 0.40881 0.41301 0.41583 0.41748 0.42502 0.43778 0.44103 0.44174 0.44330 0.44630 0.44963 0.45144 0.45477 0.45632 0.45814 0.45915 0.46180 0.46272 0.46814 0.47960 0.51865 0.66677 0.67778</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.07085822D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00080441 0.00000055</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000048 0.00000016</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="161">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="161">2.67617 2.51787 2.63929 1.91917 1.91925 2.54189 2.62149 1.92134 1.92425 2.61045 1.93764 1.92015 2.81390 2.69100 2.69289 2.83316 2.68967 2.68798 2.65794 2.06966 2.65286 2.06870 2.69205 2.69649 2.66818 2.07047 2.66644 2.06454 2.07373 2.07429 2.67222 2.07150 2.67431 2.07169 2.07161 2.05380 2.10886 2.10897 2.06533 1.92167 2.11535 2.02061 2.07944 1.96837 2.13627 2.11169 2.12748 2.10912 2.04615 2.01692 2.18658 2.07959 2.09038 2.12855 2.06425 2.12317 2.08311 2.07675 2.12445 2.06182 2.09685 2.11089 2.10880 2.06348 2.11219 2.08037 2.09056 2.10667 2.07753 2.09897 2.10479 2.09073 2.08765 2.10431 2.09378 2.08504 2.09648 2.09017 2.09653 2.10262 2.08794 2.09261 2.08397 2.09962 2.09960 2.05297 2.16337 2.06683 -3.09265 -3.07279 0.05298 3.13477 -0.01282 -0.00006 3.13554 -3.02071 0.12767 -2.71767 0.41753 0.03325 -3.11474 -0.05859 3.08984 -2.81816 0.33027 -2.65717 0.49920 0.45177 -2.67504 3.10602 -0.01624 -0.00404 -3.12630 -3.11160 0.04188 -0.00118 -3.13089 -2.39215 0.74698 0.73311 -2.41095 3.13808 0.00934 -0.00114 -3.12988 3.12917 -0.01587 -0.01485 3.12330 0.00558 -3.12952 3.12791 -0.00718 0.00487 -3.12565 3.13435 0.00382 3.13394 -0.01413 -0.00181 3.13330 -3.13908 -0.00850 -0.00332 3.12726 0.01291 -3.12993 3.14158 -0.00126 0.01920 -3.12921 -3.11890 0.01587 -0.00869 3.13428 3.13415 -0.00606 -0.00722 3.13300 3.14121 -0.00176</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="161">-0.00006 0.00001 -0.00010 -0.00009 -0.00009 0.00017 -0.00002 -0.00005 -0.00004 -0.00003 -0.00001 -0.00005 -0.00006 -0.00004 -0.00002 -0.00006 -0.00002 -0.00002 -0.00007 0.00000 -0.00008 0.00001 0.00001 0.00000 -0.00005 -0.00002 -0.00005 -0.00002 -0.00003 -0.00003 -0.00004 -0.00002 -0.00005 -0.00001 -0.00002 0.00004 0.00000 0.00000 0.00001 0.00004 0.00000 0.00001 0.00000 -0.00003 0.00002 0.00002 0.00002 -0.00001 -0.00001 -0.00008 0.00009 -0.00001 -0.00002 0.00004 -0.00002 0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00006 0.00003 0.00003 0.00002 0.00001 0.00000 0.00001 0.00002 -0.00002 -0.00001 0.00003 0.00000 -0.00002 0.00001 -0.00001 0.00001 0.00002 0.00000 0.00000 -0.00003 0.00000 0.00002 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="161">0.00009 0.00003 -0.00006 -0.00004 -0.00004 0.00004 0.00003 -0.00002 -0.00003 0.00002 0.00000 -0.00003 -0.00003 -0.00002 0.00002 -0.00005 -0.00001 -0.00002 -0.00003 0.00000 -0.00005 0.00000 -0.00001 0.00001 -0.00002 -0.00001 -0.00003 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00008 -0.00002 0.00004 -0.00001 0.00002 -0.00005 -0.00001 0.00002 0.00002 -0.00004 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00001 0.00003 0.00001 -0.00003 0.00003 -0.00002 0.00000 0.00002 0.00000 -0.00002 0.00001 0.00001 -0.00002 0.00000 0.00001 0.00000 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00014 -0.00005 0.00001 0.00002 0.00002 -0.00006 -0.00006 0.00016 0.00020 0.00012 0.00008 0.00015 0.00011 0.00017 0.00021 0.00027 0.00031 -0.00006 -0.00012 -0.00002 -0.00008 0.00005 0.00007 0.00000 0.00003 -0.00001 0.00001 0.00003 0.00005 0.00017 0.00021 0.00023 0.00027 0.00002 0.00006 -0.00002 0.00002 -0.00001 -0.00002 0.00003 0.00002 -0.00004 -0.00003 -0.00006 -0.00005 -0.00003 -0.00004 -0.00005 -0.00006 0.00004 0.00003 0.00004 0.00003 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00004 -0.00004 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="161">-0.00032 -0.00003 -0.00014 -0.00011 -0.00012 0.00013 -0.00006 -0.00004 -0.00003 -0.00011 0.00001 -0.00007 -0.00011 0.00000 -0.00007 -0.00008 -0.00001 0.00000 -0.00010 0.00000 -0.00003 0.00002 0.00007 -0.00003 -0.00005 -0.00002 -0.00004 -0.00002 -0.00003 -0.00003 -0.00003 -0.00002 -0.00004 -0.00001 -0.00002 0.00002 -0.00002 -0.00004 0.00009 0.00017 -0.00006 -0.00009 -0.00001 -0.00015 0.00022 0.00036 0.00003 -0.00005 0.00002 -0.00018 0.00006 0.00011 0.00001 0.00003 -0.00004 -0.00002 -0.00003 0.00005 0.00003 0.00000 -0.00003 -0.00004 0.00005 0.00000 0.00002 0.00000 -0.00003 0.00000 -0.00001 0.00002 0.00001 0.00002 -0.00003 -0.00003 -0.00003 0.00006 0.00001 0.00000 -0.00001 0.00003 -0.00001 -0.00002 -0.00002 0.00001 0.00001 -0.00011 0.00000 0.00012 0.00122 0.00042 -0.00037 0.00173 0.00226 -0.00223 -0.00170 0.00050 -0.00054 -0.00005 0.00092 -0.00051 0.00047 0.00079 -0.00025 -0.00047 -0.00151 0.00031 0.00105 0.00001 0.00075 -0.00001 -0.00002 0.00029 0.00027 -0.00007 0.00015 -0.00035 -0.00014 0.00060 0.00031 -0.00022 -0.00051 -0.00008 -0.00010 0.00020 0.00018 0.00010 0.00008 -0.00019 -0.00021 -0.00006 -0.00005 -0.00004 -0.00004 0.00020 0.00001 -0.00002 -0.00021 0.00041 0.00040 -0.00011 -0.00012 -0.00047 -0.00028 0.00004 0.00023 -0.00006 -0.00015 -0.00004 -0.00013 0.00004 0.00003 0.00006 0.00005 -0.00009 0.00000 0.00000 0.00010 0.00010 0.00000 0.00011 0.00002</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="161">-0.00023 0.00000 -0.00020 -0.00015 -0.00015 0.00017 -0.00003 -0.00007 -0.00005 -0.00010 0.00001 -0.00010 -0.00014 -0.00002 -0.00005 -0.00012 -0.00002 -0.00002 -0.00013 0.00000 -0.00008 0.00002 0.00005 -0.00002 -0.00007 -0.00002 -0.00007 -0.00003 -0.00004 -0.00005 -0.00005 -0.00003 -0.00007 -0.00002 -0.00003 0.00001 -0.00002 -0.00005 0.00008 0.00009 -0.00008 -0.00005 -0.00002 -0.00013 0.00018 0.00035 0.00005 -0.00003 -0.00003 -0.00019 0.00008 0.00010 0.00000 0.00005 -0.00005 0.00001 -0.00003 0.00002 0.00005 -0.00003 -0.00003 -0.00002 0.00005 -0.00003 0.00003 0.00001 -0.00004 -0.00001 -0.00001 0.00001 0.00002 0.00000 -0.00002 -0.00002 -0.00004 0.00006 0.00001 -0.00001 0.00001 0.00005 -0.00002 -0.00002 -0.00003 0.00003 0.00001 -0.00012 0.00001 0.00012 0.00108 0.00036 -0.00036 0.00175 0.00228 -0.00228 -0.00175 0.00066 -0.00033 0.00007 0.00100 -0.00036 0.00057 0.00096 -0.00004 -0.00021 -0.00120 0.00025 0.00093 -0.00001 0.00067 0.00004 0.00005 0.00029 0.00030 -0.00008 0.00016 -0.00032 -0.00009 0.00077 0.00051 0.00002 -0.00024 -0.00006 -0.00004 0.00018 0.00020 0.00009 0.00006 -0.00016 -0.00019 -0.00010 -0.00008 -0.00010 -0.00009 0.00017 -0.00003 -0.00008 -0.00028 0.00044 0.00043 -0.00007 -0.00009 -0.00047 -0.00028 0.00004 0.00024 -0.00006 -0.00015 -0.00008 -0.00017 0.00002 0.00002 0.00005 0.00004 -0.00009 0.00001 0.00001 0.00010 0.00010 0.00001 0.00011 0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="161">2.67594 2.51788 2.63909 1.91902 1.91910 2.54206 2.62146 1.92127 1.92420 2.61036 1.93764 1.92005 2.81376 2.69098 2.69284 2.83304 2.68965 2.68796 2.65781 2.06966 2.65278 2.06872 2.69210 2.69647 2.66811 2.07044 2.66637 2.06451 2.07368 2.07424 2.67217 2.07147 2.67424 2.07166 2.07158 2.05381 2.10884 2.10892 2.06542 1.92176 2.11527 2.02055 2.07942 1.96824 2.13645 2.11204 2.12753 2.10909 2.04612 2.01672 2.18666 2.07969 2.09038 2.12860 2.06421 2.12317 2.08309 2.07676 2.12450 2.06180 2.09682 2.11086 2.10885 2.06346 2.11222 2.08038 2.09051 2.10667 2.07753 2.09899 2.10481 2.09073 2.08762 2.10428 2.09375 2.08510 2.09648 2.09016 2.09654 2.10267 2.08791 2.09258 2.08394 2.09965 2.09960 2.05285 2.16338 2.06695 -3.09157 -3.07243 0.05262 3.13651 -0.01054 -0.00235 3.13378 -3.02005 0.12734 -2.71760 0.41853 0.03289 -3.11417 -0.05763 3.08980 -2.81837 0.32906 -2.65692 0.50013 0.45176 -2.67437 3.10606 -0.01619 -0.00375 -3.12601 -3.11167 0.04204 -0.00151 -3.13098 -2.39138 0.74750 0.73313 -2.41118 3.13802 0.00930 -0.00095 -3.12967 3.12926 -0.01580 -0.01501 3.12311 0.00549 -3.12960 3.12781 -0.00727 0.00504 -3.12569 3.13427 0.00355 3.13439 -0.01371 -0.00188 3.13321 -3.13956 -0.00878 -0.00328 3.12750 0.01285 -3.13008 3.14150 -0.00144 0.01923 -3.12919 -3.11886 0.01591 -0.00878 3.13429 3.13416 -0.00596 -0.00711 3.13300 3.14132 -0.00175</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">0.000167 0.000029 0.003368 0.000804</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">-2.467321e-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="35">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="35">1 1 2 2 2 3 4 4 4 5 5 5 6 6 6 7 8 8 9 9 10 10 11 11 12 12 13 13 14 15 16 16 17 17 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="35">3 7 11 29 30 19 19 31 32 19 33 34 7 9 10 8 12 13 14 20 15 21 14 15 16 22 17 23 24 25 18 26 18 27 28</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="35">1.4162 1.3324 1.3967 1.0156 1.0156 1.3451 1.3872 1.0167 1.0183 1.3814 1.0254 1.0161 1.4891 1.424 1.425 1.4992 1.4233 1.4224 1.4065 1.0952 1.4038 1.0947 1.4246 1.4269 1.4119 1.0956 1.411 1.0925 1.0974 1.0977 1.4141 1.0962 1.4152 1.0963 1.0962</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="35">-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0002|-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 =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="53">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="53">3 11 11 29 1 19 19 31 19 19 33 7 7 9 1 1 6 7 7 12 6 6 14 6 6 15 2 2 14 8 8 16 8 8 17 9 9 11 10 10 11 12 12 18 13 13 18 16 16 17 3 3 4</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="53">1 2 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="53">7 29 30 30 19 31 32 32 33 34 34 9 10 10 6 8 8 12 13 13 14 20 20 15 21 21 14 15 15 16 22 22 17 23 23 11 24 24 11 25 25 18 26 26 18 27 27 17 28 28 4 5 5</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="53">117.6739 120.8289 120.8351 118.335 110.1035 121.2008 115.7723 119.1433 112.7794 122.3991 120.9911 121.8955 120.8437 117.2357 115.5608 125.2817 119.1515 119.77 121.9568 118.273 121.6485 119.3537 118.9887 121.722 118.1337 120.1408 120.9449 120.8253 118.2289 121.0195 119.1964 119.78 120.7035 119.0339 120.2623 120.5958 119.7897 119.6134 120.5679 119.965 119.4641 120.1193 119.7581 120.1225 120.4714 119.6299 119.8975 119.4026 120.2993 120.298 117.6267 123.9517 118.4205</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="53">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="72">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="72">7 3 3 29 29 30 30 1 1 31 31 32 32 33 33 34 34 9 9 10 10 7 7 10 10 7 7 9 9 1 1 6 6 7 7 13 13 7 7 12 12 6 6 20 20 6 6 21 21 2 2 15 15 2 2 14 14 8 8 22 22 8 8 23 23 12 12 26 26 13 13 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="72">1 1 1 2 2 2 2 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="72">3 7 7 11 11 11 11 19 19 19 19 19 19 19 19 19 19 7 7 7 7 9 9 9 9 10 10 10 10 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="72">19 6 8 14 15 14 15 4 5 3 5 3 5 3 4 3 4 1 8 1 8 14 20 14 20 15 21 15 21 12 13 12 13 16 22 16 22 17 23 17 23 11 24 11 24 11 25 11 25 9 24 9 24 10 25 10 25 18 26 18 26 18 27 18 27 17 28 17 28 16 28 16</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="72">-177.1956 -176.0581 3.0358 179.6088 -0.7345 -0.0037 179.653 -173.0738 7.3149 -155.7109 23.9225 1.9052 -178.4614 -3.3569 177.0347 -161.4688 18.9228 -152.2447 28.6023 25.8844 -153.2686 177.962 -0.9305 -0.2314 -179.1239 -178.2813 2.3995 -0.0678 -179.387 -137.0599 42.799 42.0042 -138.137 179.799 0.5352 -0.065 -179.3288 179.2883 -0.909 -0.8508 178.9518 0.3199 -179.3081 179.2163 -0.4116 0.2792 -179.0867 179.585 0.2191 179.5617 -0.8097 -0.1037 179.5249 -179.8561 -0.4871 -0.1903 179.1788 0.7395 -179.3319 179.999 -0.0724 1.1002 -179.2906 -178.7001 0.9092 -0.4981 179.5809 179.5735 -0.3474 -0.4135 179.5075 179.9783</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="72">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="N"
                                 id="a1"
                                 x3="0.802447"
                                 y3="-1.462682"
                                 z3="-0.030229">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-5.470336"
                                 y3="-0.263529"
                                 z3="0.052505">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="2.176749"
                                 y3="-1.525667"
                                 z3="0.008565">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="4.113875"
                                 y3="-2.861557"
                                 z3="-0.008599">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="2.146967"
                                 y3="-3.774382"
                                 z3="-1.031848">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.2521"
                                 y3="-0.274497"
                                 z3="0.07326">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.232003"
                                 y3="-0.288619"
                                 z3="0.047842">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.902877"
                                 y3="1.040915"
                                 z3="0.109807">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.955861"
                                 y3="0.713765"
                                 z3="-0.637711">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.967217"
                                 y3="-1.245373"
                                 z3="0.795428">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-4.058616"
                                 y3="-0.23483"
                                 z3="0.104931">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.649643"
                                 y3="1.897149"
                                 z3="1.192024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.78369"
                                 y3="1.436946"
                                 z3="-0.906982">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.346405"
                                 y3="0.743233"
                                 z3="-0.625445">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.359017"
                                 y3="-1.228636"
                                 z3="0.823604">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.274708"
                                 y3="3.14517"
                                 z3="1.252558">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.400479"
                                 y3="2.689648"
                                 z3="-0.843608">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.147217"
                                 y3="3.543962"
                                 z3="0.234261">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="2.732201"
                                 y3="-2.687917"
                                 z3="-0.327645">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.405264"
                                 y3="1.466915"
                                 z3="-1.205258">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.422782"
                                 y3="-2.019235"
                                 z3="1.341295">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.030504"
                                 y3="1.584333"
                                 z3="1.983267">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.993379"
                                 y3="0.761685"
                                 z3="-1.735912">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.878754"
                                 y3="1.504975"
                                 z3="-1.187478">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.899717"
                                 y3="-1.987015"
                                 z3="1.381903">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.082458"
                                 y3="3.807211"
                                 z3="2.09454">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.082929"
                                 y3="2.997497"
                                 z3="-1.633277">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.630866"
                                 y3="4.517309"
                                 z3="0.282682">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-5.943499"
                                 y3="-0.757408"
                                 z3="0.793981">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-5.934349"
                                 y3="0.596614"
                                 z3="-0.197422">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="4.682766"
                                 y3="-3.235071"
                                 z3="-0.761679">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="4.547986"
                                 y3="-2.030409"
                                 z3="0.39469">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="1.127699"
                                 y3="-3.770371"
                                 z3="-1.046396">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="2.516087"
                                 y3="-4.696731"
                                 z3="-0.834953">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a30" order="S"/>
                           <bond atomRefs2="a2 a29" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a4 a32" order="S"/>
                           <bond atomRefs2="a4 a31" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a33" order="S"/>
                           <bond atomRefs2="a5 a34" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a27" order="S"/>
                           <bond atomRefs2="a18 a28" order="S"/>
                        </bondArray>
                        <formula concise="C14H15N5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">238.18329999999986</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H15N5/c15-12-8-6-11(7-9-12)13(18-19-14(16)17)10-4-2-1-3-5-10/h1-9H,15-17H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,16,17,12,13,9,10,14,15,8,6,11,7,19,2,4,5,1,3/E:(2,3)(4,5)(6,7)(8,9)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.2,19.2/rA:34N2NN2NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s1;;;;s1s6;s7;s6;s6;s2;s8;s8;s9s11;s10s11;s12;s13;s16s17;s3s4s5;s9;s10;s12;s13;s14;s15;s16;s17;s18;s2;s2;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="595">0.000000 6.386910 0.000000 1.376291 7.750667 0.000000 3.594840 9.930286 2.353158 0.000000 2.855684 8.457258 2.477916 2.397710 0.000000 2.375638 4.218301 3.650564 5.957623 5.002411 0.000000 1.307641 5.702396 2.305183 4.657481 4.121087 1.484388 0.000000 2.509521 6.505590 2.867114 5.055078 5.102766 2.524989 1.490494 0.000000 3.565700 3.712551 4.744596 7.072510 6.093604 1.406208 2.502300 2.972910 0.000000 2.898270 3.713192 4.227313 6.343358 5.163461 1.405532 2.512137 3.732912 2.427393 0.000000 5.015558 1.412985 6.368306 8.584998 7.233945 2.806975 4.291336 5.122886 2.423413 2.423207 0.000000 3.578507 6.589475 3.930432 6.007302 6.273265 3.095853 2.502230 1.403017 3.396613 4.108612 5.281554 0.000000 3.184239 7.512198 3.125668 4.971316 5.225467 3.620212 2.509382 1.402331 3.818342 4.915520 6.160466 2.429748 0.000000 4.736382 2.446277 6.004590 8.308477 7.123984 2.431065 3.784579 4.322685 1.390910 2.806349 1.413259 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0.000000 5.689009 7.979971 5.829953 7.621361 8.269706 5.118210 4.657045 3.409371 5.125035 6.042914 6.835736 2.156432 3.888318 6.033333 6.833867 1.088206 3.408642 2.159548 7.125680 4.749149 6.386789 2.488424 4.977687 6.378523 7.674827 0.000000 5.259616 9.307765 4.896511 6.166923 6.862659 5.693039 4.663957 3.408692 5.621031 7.028835 8.029382 3.887669 2.156582 6.887218 8.086726 3.408741 1.088157 2.159139 5.843939 4.761277 7.370014 4.976936 2.489279 7.133820 9.093625 4.307452 0.000000 6.261096 9.409509 6.066211 7.532053 8.409179 6.171117 5.376489 3.886019 6.029273 7.390114 8.207533 3.408429 3.409053 7.127139 8.317883 2.159303 2.159155 1.087964 7.231739 5.273444 7.763964 4.310131 4.311128 7.321931 9.282404 2.486893 2.486984 0.000000 6.832607 1.008755 8.194237 10.306423 8.825612 4.770940 6.238054 7.111605 4.485014 4.006112 2.073804 7.118612 8.210841 3.318372 2.627257 8.218450 9.175285 9.180128 8.958386 5.435085 4.725319 6.470059 8.467705 3.647976 2.456548 8.478872 10.073098 10.079871 0.000000 7.046494 1.008770 8.386681 10.628330 9.225483 4.770279 6.234396 6.858531 4.004491 4.485176 2.073907 6.853532 7.796009 2.627195 3.317584 7.782550 8.617871 8.613067 9.268991 4.720780 5.437330 6.370744 8.077318 2.455769 3.648169 8.049634 9.441251 9.432140 1.678195 0.000000 4.328193 10.610299 3.129770 1.015027 2.606554 6.684666 5.398722 5.773310 7.725286 7.113772 9.282468 6.813422 5.500318 8.961755 8.438553 7.508627 6.349633 7.305901 2.071827 7.705163 6.571033 7.278482 4.914874 9.795354 8.933734 8.409158 6.493386 8.087050 11.021633 11.301475 0.000000 3.812077 10.178690 2.454918 1.020736 3.292620 6.068570 4.667102 4.775040 7.134169 6.574553 8.796685 5.590933 4.621497 8.429423 7.959114 6.183600 5.331426 6.071494 2.061834 7.087474 6.045350 6.045867 4.342956 9.274273 8.505302 6.998370 5.615949 6.823526 10.575974 10.822717 1.675281 0.000000 2.542403 7.552456 2.692981 3.289409 1.019380 4.374724 3.757955 4.953365 5.457366 4.398458 6.381494 6.112270 5.250325 6.369256 5.485247 7.289136 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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4334989 0.2568267 0.1735363</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="62">-9.99651 -9.93874 -9.91856 -9.89876 -9.89328 -9.89251 -9.89205 -9.89133 -9.89020 -9.88956 -9.88867 -9.88829 -9.88811 -9.88794 -0.91242 -0.85619 -0.83793 -0.79834 -0.77844 -0.76236 -0.73353 -0.67630 -0.66832 -0.66687 -0.65511 -0.58059 -0.55308 -0.54018 -0.53650 -0.53232 -0.50434 -0.48091 -0.47566 -0.46614 -0.45759 -0.44293 -0.42105 -0.40990 -0.40594 -0.39470 -0.38164 -0.37640 -0.37464 -0.36703 -0.36471 -0.34720 -0.33496 -0.32488 -0.31345 -0.30763 -0.29957 -0.29066 -0.28573 -0.26985 -0.26036 -0.22411 -0.22068 -0.21734 -0.21430 -0.18800 -0.15593 -0.15391</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="153">-0.05355 -0.02853 -0.02205 -0.01765 0.00839 0.04105 0.05845 0.06746 0.09155 0.10697 0.11000 0.11399 0.11757 0.12222 0.12441 0.13588 0.14253 0.15243 0.15386 0.16277 0.16628 0.16963 0.17529 0.18007 0.18602 0.19644 0.21061 0.21901 0.23069 0.23347 0.23732 0.25515 0.26894 0.27245 0.28710 0.29462 0.29577 0.30255 0.30945 0.31496 0.32128 0.32738 0.33413 0.33914 0.34764 0.35264 0.36334 0.36963 0.37213 0.37468 0.38273 0.38323 0.38851 0.40151 0.40342 0.41169 0.41936 0.42350 0.42798 0.43923 0.44275 0.44430 0.44959 0.45331 0.45800 0.46110 0.46674 0.47114 0.47855 0.48698 0.49514 0.49898 0.50467 0.52716 0.53679 0.55224 0.55368 0.56410 0.57658 0.58784 0.60615 0.61352 0.63648 0.64694 0.65427 0.65923 0.66452 0.67138 0.67881 0.69039 0.69680 0.71010 0.72302 0.74037 0.75379 0.75706 0.77162 0.78480 0.80007 0.84462 0.85467 0.90306 0.92497 0.92750 0.93129 0.94901 0.95370 0.96000 0.96796 0.97846 0.98395 1.00141 1.00799 1.03729 1.05553 1.05724 1.06725 1.07995 1.11819 1.14728 1.15146 1.18853 1.21015 1.23708 1.26777 1.29629 1.35553 1.39900 1.42250 1.44417 1.46014 1.49622 1.49754 1.51985 22.29099 22.38107 22.42383 22.55412 22.57174 22.58784 22.59590 22.64304 22.68098 22.69990 22.72304 22.73836 22.80899 22.81402 31.42404 31.48404 31.50168 31.52198 31.58287</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="220">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="220">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
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                             dataType="xsd:double"
                             dictRef="g:orbitalcoeff"
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                        <scalar dataType="xsd:string" dictRef="x:label">14  C  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-8.6261 -12.4543 0.8938</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">15.4050 1.5086 -16.9136 -8.6261 -12.4543 0.8938</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-63.4502 -43.1944 3.2959 40.6342 -4.9177 6.9512 -1.2815 18.1261 -9.5195 30.2451</array>
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                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
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                                 id="a1"
                                 x3="0.852903"
                                 y3="-1.386455"
                                 z3="-0.150761">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-5.494863"
                                 y3="-0.397675"
                                 z3="0.225589">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="2.268733"
                                 y3="-1.417375"
                                 z3="-0.153228">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="4.065638"
                                 y3="-2.910758"
                                 z3="-0.22547">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="1.87728"
                                 y3="-3.739437"
                                 z3="-0.651085">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a6"
                                 x3="-1.226007"
                                 y3="-0.229193"
                                 z3="0.057846">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
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                                 y3="-0.199205"
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                              </property>
                           </atom>
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                                 x3="-2.028312"
                                 y3="0.861985"
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="C"
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                                 y3="2.101257"
                                 z3="0.977642">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.433119"
                                 y3="0.811339"
                                 z3="-0.334511">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.306265"
                                 y3="-1.440794"
                                 z3="0.614313">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="C"
                                 id="a16"
                                 x3="1.199095"
                                 y3="3.350616"
                                 z3="1.067426">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="C"
                                 id="a17"
                                 x3="2.704891"
                                 y3="2.685716"
                                 z3="-0.737508">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.279024"
                                 y3="3.651229"
                                 z3="0.20545">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
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                                 id="a19"
                                 x3="2.703358"
                                 y3="-2.676235"
                                 z3="-0.342144">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.542762"
                                 y3="1.757428"
                                 z3="-0.784382">
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                                 id="a21"
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                                 x3="-0.288662"
                                 y3="1.874173"
                                 z3="1.648282">
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                              </property>
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                                 id="a23"
                                 x3="2.411233"
                                 y3="0.679272"
                                 z3="-1.528878">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 z3="-0.69205">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a25"
                                 x3="-3.799159"
                                 y3="-2.335107"
                                 z3="1.016966">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
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                                 x3="0.864024"
                                 y3="4.08712"
                                 z3="1.806969">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
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                                 x3="3.541059"
                                 y3="2.910347"
                                 z3="-1.409978">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a28"
                                 x3="2.782646"
                                 y3="4.622939"
                                 z3="0.26797">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
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                                 x3="-5.968982"
                                 y3="-1.223877"
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                              </property>
                           </atom>
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                                 id="a30"
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                                 id="a31"
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                                 y3="-3.700326"
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="4.63369"
                                 y3="-2.104295"
                                 z3="0.027132">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="0.88552"
                                 y3="-3.479694"
                                 z3="-0.668244">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="2.162809"
                                 y3="-4.706062"
                                 z3="-0.522375">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a30" order="S"/>
                           <bond atomRefs2="a2 a29" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a4 a32" order="S"/>
                           <bond atomRefs2="a4 a31" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a33" order="S"/>
                           <bond atomRefs2="a5 a34" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a27" order="S"/>
                           <bond atomRefs2="a18 a28" order="S"/>
                        </bondArray>
                        <formula concise="C14H15N5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">238.18329999999986</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H15N5/c15-12-8-6-11(7-9-12)13(18-19-14(16)17)10-4-2-1-3-5-10/h1-9H,15-17H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,16,17,12,13,9,10,14,15,8,6,11,7,19,2,4,5,1,3/E:(2,3)(4,5)(6,7)(8,9)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.2,19.2/rA:34N2NN2NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s1;;;;s1s6;s7;s6;s6;s2;s8;s8;s9s11;s10s11;s12;s13;s16s17;s3s4s5;s9;s10;s12;s13;s14;s15;s16;s17;s18;s2;s2;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="595">0.000000 6.435329 0.000000 1.416169 7.839433 0.000000 3.556789 9.895565 2.337580 0.000000 2.614612 8.141524 2.406879 2.378395 0.000000 2.388439 4.275471 3.697234 5.939071 4.738648 0.000000 1.332400 5.764083 2.352346 4.676811 3.941166 1.489051 0.000000 2.516074 6.642610 2.856997 5.089429 4.991094 2.576811 1.499244 0.000000 3.662014 3.738030 4.869538 7.168982 6.041452 1.424013 2.546731 3.037741 0.000000 2.846927 3.736125 4.233675 6.213301 4.618812 1.425014 2.534511 3.843831 2.432252 0.000000 5.072056 1.396651 6.467131 8.569290 6.923719 2.878829 4.367457 5.278307 2.459140 2.458514 0.000000 3.678412 6.581792 4.077057 6.240617 6.207645 3.069565 2.528359 1.423314 3.165283 4.278429 5.313790 0.000000 3.137487 7.847803 2.930043 4.815266 5.175402 3.788201 2.555080 1.422417 4.156055 5.053209 6.490907 2.442752 0.000000 4.820171 2.454835 6.124634 8.372410 7.000723 2.471435 3.840941 4.428849 1.406521 2.815053 1.424569 4.385281 5.554559 0.000000 4.229299 2.455435 5.627634 7.563794 5.809831 2.470851 3.831067 5.017079 2.815771 1.403832 1.426920 5.246845 6.256433 2.447133 0.000000 4.903434 7.717995 5.036651 7.006671 7.326804 4.440203 3.832766 2.467925 4.325533 5.680376 6.522337 1.411941 2.825015 5.465415 6.592510 0.000000 4.511840 8.813105 4.167370 5.782243 6.478811 4.957947 3.846906 2.462487 5.084840 6.280507 7.503667 2.817412 1.411021 6.430463 7.415490 2.442805 0.000000 5.247758 8.765121 5.081290 6.814496 7.450973 5.231128 4.354082 2.855051 5.165085 6.552228 7.526943 2.448874 2.453360 6.401961 7.569103 1.414078 1.415185 0.000000 2.263702 8.527894 1.345108 1.387235 1.381393 4.646280 3.493132 4.190620 5.908408 4.870917 7.210766 5.405010 4.182075 7.058298 6.209404 6.369664 5.376507 6.365275 0.000000 4.003085 4.613417 5.000523 7.318367 6.475336 2.180905 2.765108 2.718763 1.095217 3.429776 3.443684 2.755359 3.623722 2.161230 3.910872 3.672223 4.348157 4.378618 6.154875 0.000000 2.542242 4.622942 3.811162 5.529150 3.852130 2.167997 2.723094 4.133885 3.420912 1.094711 3.451086 4.703355 5.258188 3.909708 2.170821 6.110842 6.546216 6.915127 4.220425 4.331108 0.000000 3.895050 5.855756 4.540924 6.735461 6.441351 2.798615 2.724125 2.178914 2.858827 3.793396 4.652066 1.095644 3.435875 3.866354 4.600437 2.175017 3.913049 3.439870 5.798292 2.739389 4.284810 0.000000 2.931693 8.169720 2.511702 4.162240 4.536586 4.070936 2.764430 2.173763 4.588932 5.216408 6.806114 3.431953 1.092509 5.966607 6.463570 3.917415 2.176767 3.443530 3.571149 4.165426 5.305148 4.337229 0.000000 5.776794 2.696095 7.026139 9.304213 8.000999 3.459679 4.716894 5.073576 2.171675 3.912368 2.185998 4.884300 6.093650 1.097368 3.445050 5.761369 6.803811 6.667032 8.012648 2.482513 5.007014 4.411055 6.561843 0.000000 4.889296 2.693572 6.247471 7.983110 6.080831 3.460621 4.705127 5.969574 3.913357 2.171387 2.186735 6.210960 7.206161 3.443922 1.097665 7.570504 8.401756 8.569661 6.651788 5.008495 2.501774 5.517263 7.357769 4.356147 0.000000 5.813161 7.940377 6.009580 7.959362 8.265815 5.104725 4.702809 3.456625 4.853723 6.253965 6.853040 2.175234 3.921151 5.812238 7.026490 1.096192 3.439054 2.181076 7.331085 4.234995 6.731578 2.500200 5.013497 5.998389 7.975862 0.000000 5.222481 9.760429 4.682671 5.963514 6.896644 5.893737 4.725997 3.451562 6.022494 7.205624 8.453677 3.913687 2.173104 7.362175 8.361580 3.437464 1.096290 2.179736 5.749079 5.250317 7.427863 5.009328 2.503664 7.698215 9.342571 4.347420 0.000000 6.325508 9.681194 6.076752 7.658077 8.461304 6.297351 5.450319 3.951299 6.141053 7.621013 8.488222 3.443623 3.446687 7.316215 8.600212 2.183018 2.184002 1.096250 7.325058 5.294124 7.997213 4.346712 4.349611 7.481225 9.607057 2.517287 2.514691 0.000000 6.862599 1.015582 8.272346 10.207072 8.330780 4.873961 6.342079 7.343415 4.560787 4.066970 2.106145 7.326701 8.575616 3.377115 2.671789 8.517459 9.604731 9.588267 8.841098 5.507720 4.783643 6.558202 8.848040 3.708471 2.477072 8.741148 10.558584 10.529587 0.000000 7.136877 1.015624 8.522089 10.649755 8.963051 4.875312 6.347524 7.068879 4.070560 4.559956 2.106242 6.909459 8.225151 2.672742 3.378339 7.926164 9.085108 8.960653 9.286505 4.772214 5.516302 6.208188 8.598097 2.481544 3.706157 8.076979 10.015288 9.812133 1.744134 0.000000 4.357757 10.571785 3.241257 1.016728 2.629221 6.742702 5.542554 6.022597 7.975342 6.931225 9.277755 7.218805 5.682261 9.138392 8.236428 7.983856 6.635313 7.733534 2.102256 8.147533 6.202638 7.715827 4.926564 10.075517 8.588031 8.952442 6.719318 8.553684 10.838138 11.344623 0.000000 3.852439 10.273243 2.469294 1.018270 3.275891 6.152479 4.770881 4.880896 7.304003 6.600007 8.911098 5.940316 4.448774 8.585168 7.989237 6.529525 5.220071 6.221118 2.046867 7.329394 6.002056 6.533443 3.886995 9.468256 8.493880 7.464035 5.329705 6.981407 10.653402 10.980529 1.754704 0.000000 2.156503 7.141922 2.536075 3.260811 1.025354 3.943540 3.399786 4.654103 5.236652 3.701034 5.949442 5.828399 5.051679 6.097129 4.834576 7.054361 6.428622 7.318146 2.014056 5.773862 2.974702 5.950536 4.512814 7.110346 5.108447 7.961395 6.959502 8.374261 7.322935 7.969937 3.627178 4.052660 0.000000 3.588000 8.818253 3.311034 2.632874 1.016099 5.644740 4.916642 5.973204 6.970534 5.364568 7.664166 7.155346 6.143709 7.860752 6.470302 8.268389 7.414750 8.389729 2.108287 7.454972 4.496515 7.349894 5.484213 8.881274 6.598186 9.188729 7.790834 9.382915 8.914140 9.681491 2.555382 3.629931 1.776718 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4266610 0.2593706 0.1680730</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= 212 212 212 212 212 MxSgAt= 34 MxSgA2= 34.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 10440 NPrTT= 53745 LenC2= 9158 LenP2D= 29630.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 220 RedAO= T EigKep= 5.40D-04 NBF= 220</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 212 212 212 212 212 MxSgAt= 34 MxSgA2= 34.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-814.832874531593</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-814.921711763380</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.088837231787</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-815.105041021014</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.183329257634</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-815.104964770350</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000076250664</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-815.140250165845</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.035285395495</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-815.142447604299</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002197438454</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-815.142615798758</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000168194459</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-815.142632723449</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000016924691</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-815.142635156628</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002433179</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-815.142641315001</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006158373</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-815.142641124640</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000190361</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-815.142641567013</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000442373</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-815.142641709369</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000142356</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-815.142641725633</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000016264</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-815.142641726342</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000708</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-815.142641726337</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000005</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-815.142641726369</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000031</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-815.142641726370</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000001</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-815.142641726</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.116877120654e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.501792589313e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.573444337404e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=301063483.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      166458 IEndB=      166458 NGot=   939524096 MDV=   643857434</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   643857434 LenY=   643808593</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  24310 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-2.66982664e-01 -3.26658215e-01 -1.60906117e-02</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="34">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="34">7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011291698 -0.026119935 -0.006808323</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008496280 0.003350372 0.004733563</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.025179549 0.000987311 0.005129129</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014703006 0.005807312 -0.009365686</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000466921 0.014222848 0.015907075</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015812413 -0.001690125 0.001832434</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013547665 0.012298745 0.000401985</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000176571 -0.015771746 -0.003295796</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003613868 0.008192271 -0.001516420</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001890835 -0.008362973 0.004525630</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.018165409 -0.001464250 -0.004227837</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005137961 0.000183296 0.004696935</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005255877 -0.002694433 -0.005162650</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003348272 -0.000809132 -0.000241001</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000910074 -0.000546689 -0.000669755</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001949164 0.005499086 0.008149370</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005730012 0.001754612 -0.008075323</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004678260 0.009507419 0.000566865</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009587392 -0.006770113 -0.003142831</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001448950 0.001579352 -0.000612057</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002442961 -0.000159387 0.000236810</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002968918 -0.001599208 0.002483733</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000006615 -0.002378440 -0.002359466</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004605181 0.004235175 -0.003630342</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004884344 -0.004429806 0.003570998</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000846194 0.003333570 0.004152620</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003368524 0.001884439 -0.003938220</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002450880 0.005088923 0.000211427</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004836227 -0.009712609 0.006143424</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004709134 0.008851698 -0.007482421</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003809782 -0.009942899 -0.005851752</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004916722 0.003278343 0.006524677</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005891860 0.009162873 -0.003740882</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009229982 -0.006765902 0.000854091</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.026119935</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.007289702</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-815.160927025661</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-815.160937652318</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010626657</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-815.160936986535</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000665783</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-815.160937774210</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000787675</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-815.160937789905</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000015695</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-815.160937797483</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000007578</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-815.160937797833</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000349</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-815.160937797828</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000005</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-815.160937797832</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000004</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-815.160937798</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.110884144449e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.490940494896e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.568603114471e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=301063483.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      166458 IEndB=      166458 NGot=   939524096 MDV=   643857434</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   643857434 LenY=   643808593</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  24310 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="220">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220</array>
                     <array dataType="xsd:string" dictRef="x:label" size="220">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="220">-14.011898 -14.004680 -14.003636 -13.992852 -13.974580 -9.993930 -9.942324 -9.917979 -9.898180 -9.892360 -9.890846 -9.890022 -9.889709 -9.889395 -9.889352 -9.888929 -9.888524 -9.887582 -9.885904 -0.907643 -0.846621 -0.834094 -0.797907 -0.765026 -0.751112 -0.723127 -0.666956 -0.658109 -0.656834 -0.648730 -0.575240 -0.549007 -0.538061 -0.530803 -0.524952 -0.506588 -0.491123 -0.473479 -0.464871 -0.461366 -0.444923 -0.422723 -0.406855 -0.401592 -0.385488 -0.377528 -0.368722 -0.366601 -0.360175 -0.357480 -0.352682 -0.330839 -0.319840 -0.311387 -0.298200 -0.293179 -0.284225 -0.280562 -0.270358 -0.256508 -0.222009 -0.214544 -0.212171 -0.207524 -0.180719 -0.158683 -0.145236 -0.054776 -0.025946 -0.018263 -0.014123 0.022297 0.049254 0.053670 0.061842 0.086795 0.107054 0.109500 0.111410 0.114764 0.117761 0.128053 0.139911 0.145058 0.153077 0.164199 0.169097 0.169985 0.175360 0.177692 0.184194 0.190389 0.199815 0.214004 0.222773 0.232212 0.236239 0.237866 0.260595 0.270959 0.280982 0.292544 0.294232 0.297049 0.302105 0.309725 0.312667 0.316639 0.322923 0.330728 0.342496 0.352021 0.360471 0.365551 0.369418 0.376792 0.379957 0.383319 0.385684 0.396020 0.402320 0.405711 0.409811 0.414043 0.417185 0.421511 0.426702 0.437397 0.447529 0.450371 0.451763 0.455611 0.462081 0.465641 0.467811 0.478299 0.480246 0.491396 0.492827 0.501372 0.522782 0.535143 0.541799 0.548030 0.553747 0.564348 0.587455 0.602110 0.626233 0.633673 0.642261 0.653421 0.663371 0.676978 0.685730 0.687983 0.691673 0.718308 0.728735 0.739514 0.745089 0.762194 0.782290 0.798649 0.815004 0.819679 0.882132 0.901757 0.904561 0.915998 0.922482 0.932662 0.949000 0.958085 0.968478 0.977485 0.986839 1.000077 1.008977 1.048281 1.064005 1.074352 1.096417 1.102323 1.130704 1.150438 1.164295 1.177521 1.202154 1.219434 1.240343 1.269201 1.300379 1.353857 1.394935 1.411016 1.425771 1.444244 1.492278 1.502953 1.561228 22.290850 22.381596 22.428261 22.550695 22.573549 22.591382 22.596883 22.639449 22.675981 22.699785 22.730092 22.738057 22.794989 22.802917 31.433462 31.484390 31.496982 31.540952 31.587768</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="220">22.046811 22.046642 22.047155 22.046233 22.047065 15.960261 15.957840 15.953932 15.954288 15.956170 15.955860 15.953686 15.955786 15.954056 15.955340 15.954481 15.955034 15.954695 15.954468 1.898667 1.974951 1.855122 2.008784 1.585688 1.546031 1.831825 1.641649 1.636393 1.644223 1.728494 1.724221 1.458429 1.578167 1.524801 1.488397 1.463458 1.439040 1.286913 1.267359 1.442655 1.329669 1.557062 1.469888 1.621653 1.340085 1.335130 1.353968 1.399010 1.212846 1.231788 1.275429 1.073816 1.351512 1.376040 1.318866 1.344708 1.417330 1.408042 1.747165 1.368530 1.705911 1.227451 1.178370 1.158718 1.499587 1.938722 1.667842 1.668670 1.354017 1.495461 1.432582 1.877664 1.840558 1.406172 1.278903 1.604061 1.223383 1.229633 1.610085 1.209604 1.266773 1.459329 1.464288 1.134322 1.202721 1.313649 1.413270 1.448056 1.402118 1.793509 1.759585 1.918301 1.622503 1.098662 1.484759 0.925243 1.218669 1.331081 1.173114 1.287402 1.355147 1.401738 1.244681 1.450237 1.512536 1.546565 1.524252 1.239364 1.474579 1.321411 1.386036 1.487734 1.824924 1.814369 1.929156 1.581482 1.921376 1.726549 1.800589 1.727117 1.835553 1.471947 1.840736 1.756812 1.772820 1.721374 1.912485 1.945091 2.379676 2.070413 2.390777 2.289157 2.230349 1.926194 2.059549 2.188030 2.200320 1.959489 2.528056 2.301504 2.342079 2.232440 2.257567 2.064819 2.020990 2.253940 2.121524 2.155566 2.164447 2.463039 3.090761 2.897087 1.964243 2.868335 2.205788 2.237292 2.216425 2.327381 2.380496 2.469299 2.438560 2.154283 2.615371 2.507322 2.455544 2.543538 2.472581 3.060638 3.003746 2.956997 2.777900 2.875963 2.920589 3.015821 2.854007 2.858657 2.978434 2.908947 2.774562 2.990406 3.107033 2.972076 2.618549 2.668028 2.636876 2.880496 2.615803 2.903525 2.669909 2.558253 2.753460 2.706919 3.319226 2.799287 2.797725 3.647209 3.641398 3.740577 2.984248 3.229356 3.762516 57.412352 57.401562 57.406648 57.414215 57.406638 57.406113 57.406752 57.402819 57.397520 57.396790 57.394830 57.394967 57.380854 57.380207 80.073846 80.073576 80.071031 80.087728 80.049528</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">8.110884144449D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT2770.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sun Feb  4 03:05:31 2018</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="34">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="34">N N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="34">-0.097297 -0.643713 -0.116952 -0.600556 -0.595418 0.368695 -0.127280 0.360190 -0.374405 -0.410417 0.412150 -0.389860 -0.386933 -0.402656 -0.402918 -0.226258 -0.242906 -0.246469 0.166766 0.247283 0.258570 0.250490 0.250825 0.226387 0.225411 0.227228 0.227062 0.228586 0.286091 0.286354 0.290869 0.315933 0.332763 0.302388</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="62">-9.99393 -9.94232 -9.91798 -9.89818 -9.89236 -9.89085 -9.89002 -9.88971 -9.88940 -9.88935 -9.88893 -9.88852 -9.88758 -9.88590 -0.90764 -0.84662 -0.83409 -0.79791 -0.76503 -0.75111 -0.72313 -0.66696 -0.65811 -0.65683 -0.64873 -0.57524 -0.54901 -0.53806 -0.53080 -0.52495 -0.50659 -0.49112 -0.47348 -0.46487 -0.46137 -0.44492 -0.42272 -0.40685 -0.40159 -0.38549 -0.37753 -0.36872 -0.36660 -0.36018 -0.35748 -0.35268 -0.33084 -0.31984 -0.31139 -0.29820 -0.29318 -0.28423 -0.28056 -0.27036 -0.25651 -0.22201 -0.21454 -0.21217 -0.20752 -0.18072 -0.15868 -0.14524</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="153">-0.05478 -0.02595 -0.01826 -0.01412 0.02230 0.04925 0.05367 0.06184 0.08679 0.10705 0.10950 0.11141 0.11476 0.11776 0.12805 0.13991 0.14506 0.15308 0.16420 0.16910 0.16999 0.17536 0.17769 0.18419 0.19039 0.19982 0.21400 0.22277 0.23221 0.23624 0.23787 0.26059 0.27096 0.28098 0.29254 0.29423 0.29705 0.30211 0.30972 0.31267 0.31664 0.32292 0.33073 0.34250 0.35202 0.36047 0.36555 0.36942 0.37679 0.37996 0.38332 0.38568 0.39602 0.40232 0.40571 0.40981 0.41404 0.41718 0.42151 0.42670 0.43740 0.44753 0.45037 0.45176 0.45561 0.46208 0.46564 0.46781 0.47830 0.48025 0.49140 0.49283 0.50137 0.52278 0.53514 0.54180 0.54803 0.55375 0.56435 0.58745 0.60211 0.62623 0.63367 0.64226 0.65342 0.66337 0.67698 0.68573 0.68798 0.69167 0.71831 0.72873 0.73951 0.74509 0.76219 0.78229 0.79865 0.81500 0.81968 0.88213 0.90176 0.90456 0.91600 0.92248 0.93266 0.94900 0.95809 0.96848 0.97749 0.98684 1.00008 1.00898 1.04828 1.06400 1.07435 1.09642 1.10232 1.13070 1.15044 1.16430 1.17752 1.20215 1.21943 1.24034 1.26920 1.30038 1.35386 1.39493 1.41102 1.42577 1.44424 1.49228 1.50295 1.56123 22.29085 22.38160 22.42826 22.55070 22.57355 22.59138 22.59688 22.63945 22.67598 22.69978 22.73009 22.73806 22.79499 22.80292 31.43346 31.48439 31.49698 31.54095 31.58777</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="220">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="220">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="220">-14.01190 -14.00468 -14.00364 -13.99285 -13.97458 -9.99393 -9.94232 -9.91798 -9.89818 -9.89236 -9.89085 -9.89002 -9.88971 -9.88940 -9.88935 -9.88893 -9.88852 -9.88758 -9.88590 -0.90764 -0.84662 -0.83409 -0.79791 -0.76503 -0.75111 -0.72313 -0.66696 -0.65811 -0.65683 -0.64873 -0.57524 -0.54901 -0.53806 -0.53080 -0.52495 -0.50659 -0.49112 -0.47348 -0.46487 -0.46137 -0.44492 -0.42272 -0.40685 -0.40159 -0.38549 -0.37753 -0.36872 -0.36660 -0.36018 -0.35748 -0.35268 -0.33084 -0.31984 -0.31139 -0.29820 -0.29318 -0.28423 -0.28056 -0.27036 -0.25651 -0.22201 -0.21454 -0.21217 -0.20752 -0.18072 -0.15868 -0.14524 -0.05478 -0.02595 -0.01826 -0.01412 0.02230 0.04925 0.05367 0.06184 0.08679 0.10705 0.10950 0.11141 0.11476 0.11776 0.12805 0.13991 0.14506 0.15308 0.16420 0.16910 0.16999 0.17536 0.17769 0.18419 0.19039 0.19982 0.21400 0.22277 0.23221 0.23624 0.23787 0.26059 0.27096 0.28098 0.29254 0.29423 0.29705 0.30211 0.30972 0.31267 0.31664 0.32292 0.33073 0.34250 0.35202 0.36047 0.36555 0.36942 0.37679 0.37996 0.38332 0.38568 0.39602 0.40232 0.40571 0.40981 0.41404 0.41718 0.42151 0.42670 0.43740 0.44753 0.45037 0.45176 0.45561 0.46208 0.46564 0.46781 0.47830 0.48025 0.49140 0.49283 0.50137 0.52278 0.53514 0.54180 0.54803 0.55375 0.56435 0.58745 0.60211 0.62623 0.63367 0.64226 0.65342 0.66337 0.67698 0.68573 0.68798 0.69167 0.71831 0.72873 0.73951 0.74509 0.76219 0.78229 0.79865 0.81500 0.81968 0.88213 0.90176 0.90456 0.91600 0.92248 0.93266 0.94900 0.95809 0.96848 0.97749 0.98684 1.00008 1.00898 1.04828 1.06400 1.07435 1.09642 1.10232 1.13070 1.15044 1.16430 1.17752 1.20215 1.21943 1.24034 1.26920 1.30038 1.35386 1.39493 1.41102 1.42577 1.44424 1.49228 1.50295 1.56123 22.29085 22.38160 22.42826 22.55070 22.57355 22.59138 22.59688 22.63945 22.67598 22.69978 22.73009 22.73806 22.79499 22.80292 31.43346 31.48439 31.49698 31.54095 31.58777</array>
                        <matrix cols="220"
                                dataType="xsd:double"
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                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">14  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">15  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">16  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">17  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">18  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">19  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">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">34  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="220">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="220">1   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="220">1.15984 0.83017 0.88658 0.80737 0.89580 1.10336 0.87858 0.02858 0.25745 0.32623 1.15903 0.83142 0.81031 0.75526 0.94882 1.01560 1.19074 0.19591 0.26598 0.52093 1.15985 0.83023 0.89045 0.78165 0.88014 1.02562 0.97996 0.07297 0.18613 0.35043 1.15907 0.83138 0.82193 0.72277 0.94583 1.02990 1.17695 0.18808 0.25815 0.49034 1.15906 0.83139 0.82253 0.71841 1.00283 0.95521 1.19697 0.24043 0.15759 0.53948 1.17432 0.81389 0.74690 0.46525 0.89436 0.89939 0.81976 -0.10954 -0.18414 0.14253 1.17437 0.81386 0.76160 0.41330 0.90776 0.87765 0.78514 -0.01719 0.08733 0.24243 1.17436 0.81389 0.75380 0.44521 0.86763 0.88061 0.84927 -0.01292 -0.05243 -0.04112 1.17440 0.81396 0.75219 0.56494 0.92133 0.90996 0.77594 0.04607 0.17771 0.22814 1.17440 0.81398 0.75299 0.55631 0.92560 0.90382 0.77482 0.07918 0.18696 0.22665 1.17445 0.81411 0.76890 0.31855 0.82470 0.92587 0.80178 -0.06735 -0.16751 0.11513 1.17440 0.81397 0.75274 0.56148 0.86877 0.89025 0.84777 0.21825 0.06419 0.19760 1.17441 0.81398 0.75687 0.54691 0.84132 0.91294 0.84862 0.13162 0.08682 0.23209 1.17431 0.81415 0.74254 0.53720 0.92074 0.88767 0.82809 0.15608 0.12024 0.24877 1.17431 0.81413 0.74217 0.54489 0.91914 0.88875 0.82680 0.13639 0.12458 0.24985 1.17441 0.81415 0.75379 0.51954 0.85123 0.90222 0.85375 0.08835 0.10936 0.17046 1.17441 0.81414 0.75311 0.52879 0.86216 0.89433 0.85091 0.20827 0.01945 0.14773 1.17443 0.81417 0.75507 0.53387 0.85100 0.90835 0.84066 0.12533 0.14823 0.09356 1.17448 0.81456 0.79454 0.15198 0.83966 0.88099 0.79569 0.00750 0.11733 0.17679 0.51544 0.23299 0.51402 0.23791 0.51547 0.22664 0.51435 0.22804 0.51559 0.27037 0.51581 0.27315 0.51666 0.26152 0.51692 0.26323 0.51657 0.26027 0.49601 0.20107 0.49586 0.20063 0.49445 0.20146 0.48703 0.18150 0.47323 0.16928 0.49461 0.20646</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="34">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="34">N N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="34">-0.173978 -0.693995 -0.157433 -0.624416 -0.623909 0.337277 -0.046258 0.321714 -0.364625 -0.394735 0.491379 -0.389427 -0.345574 -0.429781 -0.421020 -0.237254 -0.253281 -0.244658 0.246489 0.251575 0.248072 0.257882 0.257613 0.214038 0.211048 0.221828 0.219851 0.223157 0.302927 0.303516 0.304093 0.331467 0.357493 0.298926</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-3.65102249e-01 -1.19371995e+00 -1.80850090e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.9280 -3.0341 -0.4597</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.2060</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-69.2190 -84.2140 -115.3504</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-10.1782 -7.2294 1.2179</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">20.3754 5.3805 -25.7559 -10.1782 -7.2294 1.2179</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-95.2863 -82.1256 1.0435 55.2611 -60.6541 -19.2959 4.4364 10.5146 -1.4029 23.0812</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3185.3948 -2427.3187 -351.2203 -210.1181 5.5608 -199.6413 9.5086 158.1425 -97.6359 -962.2066 -934.1831 -576.6663 -64.5121 -26.7930 9.4956</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">-815.1609378</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">6.238E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">4.354E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">15.1486463,4.0002537,-19.1489,-7.5672284,-5.3749027,0.9054823</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C14H15N5)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.3651022 -1.19372 -0.1808501</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="0.85290328"
                        y3="-1.38645452"
                        z3="-0.1507608">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000018732 -0.000005023 0.000029412</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000000348 -0.000027044 -0.000055657</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000093808 0.000131554 0.000042313</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000027823 0.000031394 0.000014734</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000023994 -0.000065165 0.000060482</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000055012 0.000008801 0.000014534</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000017270 0.000095290 -0.000026419</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000039703 -0.000039366 -0.000002560</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000059675 -0.000052485 0.000012514</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000081319 0.000025443 -0.000037934</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000118439 0.000004780 0.000041011</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000024607 0.000017225 -0.000004950</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000012641 0.000039429 -0.000002712</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000067368 0.000022724 -0.000019783</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000064607 -0.000020203 0.000023651</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000008400 -0.000029372 -0.000008112</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000044595 -0.000002010 0.000039055</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000001539 -0.000010354 -0.000005435</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000022844 -0.000193820 -0.000131734</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000003915 -0.000001132 -0.000007663</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000005941 -0.000008065 0.000007190</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000015701 0.000004986 -0.000000470</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000005944 0.000016023 0.000015175</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000017383 -0.000016367 0.000019441</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000020458 0.000014636 -0.000016031</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000002699 -0.000015142 -0.000010769</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000012299 -0.000001666 0.000011574</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000009136 -0.000020248 0.000000655</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000045921 0.000073809 -0.000014154</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000054091 -0.000060922 0.000045541</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000022042 0.000040451 0.000020979</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000017943 -0.000034296 -0.000012746</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">0.000015163 0.000026923 -0.000009985</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">-0.000004551 0.000049212 -0.000031145</array>
                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a2"
                        x3="-5.49486263"
                        y3="-0.3976754"
                        z3="0.22558883"/>
                  <atom elementType="N"
                        id="a3"
                        x3="2.26873275"
                        y3="-1.41737537"
                        z3="-0.1532284"/>
                  <atom elementType="N"
                        id="a4"
                        x3="4.06563766"
                        y3="-2.91075808"
                        z3="-0.22547028"/>
                  <atom elementType="N"
                        id="a5"
                        x3="1.87728039"
                        y3="-3.73943667"
                        z3="-0.6510851"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.22600713"
                        y3="-0.22919274"
                        z3="0.05784625"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.26007329"
                        y3="-0.19920458"
                        z3="-0.03125832"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.96932074"
                        y3="1.11990158"
                        z3="0.0370019"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.02831153"
                        y3="0.86198496"
                        z3="-0.38198645"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.9050313"
                        y3="-1.37896725"
                        z3="0.5554497"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-4.1005207"
                        y3="-0.34311407"
                        z3="0.16669795"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.54746674"
                        y3="2.10125683"
                        z3="0.97764192"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.06601014"
                        y3="1.42995217"
                        z3="-0.81412129"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.4331186"
                        y3="0.81133905"
                        z3="-0.33451093"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.30626517"
                        y3="-1.44079383"
                        z3="0.61431303"/>
                  <atom elementType="C"
                        id="a16"
                        x3="1.19909547"
                        y3="3.35061558"
                        z3="1.06742556"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.70489101"
                        y3="2.68571557"
                        z3="-0.737508"/>
                  <atom elementType="C"
                        id="a18"
                        x3="2.27902369"
                        y3="3.65122947"
                        z3="0.20544986"/>
                  <atom elementType="C"
                        id="a19"
                        x3="2.70335796"
                        y3="-2.67623527"
                        z3="-0.34214429"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.542762"
                        y3="1.75742824"
                        z3="-0.7843822"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.30233908"
                        y3="-2.22248926"
                        z3="0.90705303"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.28866168"
                        y3="1.87417255"
                        z3="1.64828171"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.41123299"
                        y3="0.67927246"
                        z3="-1.5288776"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-4.02185785"
                        y3="1.66560448"
                        z3="-0.69204964"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.79915918"
                        y3="-2.33510696"
                        z3="1.01696555"/>
                  <atom elementType="H"
                        id="a26"
                        x3="0.86402357"
                        y3="4.08711967"
                        z3="1.80696943"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.54105885"
                        y3="2.91034672"
                        z3="-1.40997803"/>
                  <atom elementType="H"
                        id="a28"
                        x3="2.78264581"
                        y3="4.62293881"
                        z3="0.26796994"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-5.96898246"
                        y3="-1.22387673"
                        z3="0.57773745"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-6.0602"
                        y3="0.38557692"
                        z3="-0.08810164"/>
                  <atom elementType="H"
                        id="a31"
                        x3="4.50591097"
                        y3="-3.70032582"
                        z3="-0.6907412"/>
                  <atom elementType="H"
                        id="a32"
                        x3="4.63369011"
                        y3="-2.10429476"
                        z3="0.02713213"/>
                  <atom elementType="H"
                        id="a33"
                        x3="0.88551954"
                        y3="-3.47969375"
                        z3="-0.66824445"/>
                  <atom elementType="H"
                        id="a34"
                        x3="2.16280935"
                        y3="-4.70606201"
                        z3="-0.52237464"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a30" order="S"/>
                  <bond atomRefs2="a2 a29" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a4 a32" order="S"/>
                  <bond atomRefs2="a4 a31" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a5 a33" order="S"/>
                  <bond atomRefs2="a5 a34" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a15 a25" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a26" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a27" order="S"/>
                  <bond atomRefs2="a18 a28" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">238.18329999999986</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C14H15N5/c15-12-8-6-11(7-9-12)13(18-19-14(16)17)10-4-2-1-3-5-10/h1-9H,15-17H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,16,17,12,13,9,10,14,15,8,6,11,7,19,2,4,5,1,3/E:(2,3)(4,5)(6,7)(8,9)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.2,19.2/rA:34N2NN2NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s1;;;;s1s6;s7;s6;s6;s2;s8;s8;s9s11;s10s11;s12;s13;s16s17;s3s4s5;s9;s10;s12;s13;s14;s15;s16;s17;s18;s2;s2;s4;s4;s5;s5;/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-KIMIK2033</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000249067</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">4-Feb-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">96</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C14H15N5)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#pfreq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="N"
                        id="a1"
                        x3="0.8529"
                        y3="-1.38646"
                        z3="-0.15076"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-5.49486"
                        y3="-0.39768"
                        z3="0.22559"/>
                  <atom elementType="N"
                        id="a3"
                        x3="2.26873"
                        y3="-1.41738"
                        z3="-0.15323"/>
                  <atom elementType="N"
                        id="a4"
                        x3="4.06564"
                        y3="-2.91076"
                        z3="-0.22547"/>
                  <atom elementType="N"
                        id="a5"
                        x3="1.87728"
                        y3="-3.73944"
                        z3="-0.65109"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.22601"
                        y3="-0.22919"
                        z3="0.05785"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.26007"
                        y3="-0.19921"
                        z3="-0.03126"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.96932"
                        y3="1.1199"
                        z3="0.0370"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.02831"
                        y3="0.86199"
                        z3="-0.38199"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.90503"
                        y3="-1.37897"
                        z3="0.55545"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-4.10052"
                        y3="-0.34311"
                        z3="0.1667"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.54747"
                        y3="2.10126"
                        z3="0.97764"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.06601"
                        y3="1.42995"
                        z3="-0.81412"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.43312"
                        y3="0.81134"
                        z3="-0.33451"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.30627"
                        y3="-1.44079"
                        z3="0.61431"/>
                  <atom elementType="C"
                        id="a16"
                        x3="1.1991"
                        y3="3.35062"
                        z3="1.06743"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.70489"
                        y3="2.68572"
                        z3="-0.73751"/>
                  <atom elementType="C"
                        id="a18"
                        x3="2.27902"
                        y3="3.65123"
                        z3="0.20545"/>
                  <atom elementType="C"
                        id="a19"
                        x3="2.70336"
                        y3="-2.67624"
                        z3="-0.34214"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.54276"
                        y3="1.75743"
                        z3="-0.78438"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.30234"
                        y3="-2.22249"
                        z3="0.90705"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.28866"
                        y3="1.87417"
                        z3="1.64828"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.41123"
                        y3="0.67927"
                        z3="-1.52888"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-4.02186"
                        y3="1.6656"
                        z3="-0.69205"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.79916"
                        y3="-2.33511"
                        z3="1.01697"/>
                  <atom elementType="H"
                        id="a26"
                        x3="0.86402"
                        y3="4.08712"
                        z3="1.80697"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.54106"
                        y3="2.91035"
                        z3="-1.40998"/>
                  <atom elementType="H"
                        id="a28"
                        x3="2.78265"
                        y3="4.62294"
                        z3="0.26797"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-5.96898"
                        y3="-1.22388"
                        z3="0.57774"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-6.0602"
                        y3="0.38558"
                        z3="-0.0881"/>
                  <atom elementType="H"
                        id="a31"
                        x3="4.50591"
                        y3="-3.70033"
                        z3="-0.69074"/>
                  <atom elementType="H"
                        id="a32"
                        x3="4.63369"
                        y3="-2.1043"
                        z3="0.02713"/>
                  <atom elementType="H"
                        id="a33"
                        x3="0.88552"
                        y3="-3.47969"
                        z3="-0.66824"/>
                  <atom elementType="H"
                        id="a34"
                        x3="2.16281"
                        y3="-4.70606"
                        z3="-0.52238"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a30" order="S"/>
                  <bond atomRefs2="a2 a29" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a4 a32" order="S"/>
                  <bond atomRefs2="a4 a31" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a5 a33" order="S"/>
                  <bond atomRefs2="a5 a34" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a15 a25" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a26" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a27" order="S"/>
                  <bond atomRefs2="a18 a28" order="S"/>
               </bondArray>
               <formula concise="C14H15N5"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">238.18329999999986</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C14H15N5/c15-12-8-6-11(7-9-12)13(18-19-14(16)17)10-4-2-1-3-5-10/h1-9H,15-17H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,16,17,12,13,9,10,14,15,8,6,11,7,19,2,4,5,1,3/E:(2,3)(4,5)(6,7)(8,9)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.2,19.2/rA:34N2NN2NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s1;;;;s1s6;s7;s6;s6;s2;s8;s8;s9s11;s10s11;s12;s13;s16s17;s3s4s5;s9;s10;s12;s13;s14;s15;s16;s17;s18;s2;s2;s4;s4;s5;s5;/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-7069.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=000249067-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">000249067</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="34">14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="34">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000185 0.000047 0.046086 0.015512</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">-3.937448e-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">1296.0879729718</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">220</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">516</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">220</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">67</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">67</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="N"
                                 id="a1"
                                 x3="0.852903"
                                 y3="-1.386455"
                                 z3="-0.150761">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-5.494863"
                                 y3="-0.397675"
                                 z3="0.225589">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="2.268733"
                                 y3="-1.417375"
                                 z3="-0.153228">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="4.065638"
                                 y3="-2.910758"
                                 z3="-0.22547">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="1.87728"
                                 y3="-3.739437"
                                 z3="-0.651085">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.226007"
                                 y3="-0.229193"
                                 z3="0.057846">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.260073"
                                 y3="-0.199205"
                                 z3="-0.031258">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.969321"
                                 y3="1.119902"
                                 z3="0.037002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.028312"
                                 y3="0.861985"
                                 z3="-0.381986">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.905031"
                                 y3="-1.378967"
                                 z3="0.55545">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-4.100521"
                                 y3="-0.343114"
                                 z3="0.166698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.547467"
                                 y3="2.101257"
                                 z3="0.977642">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.06601"
                                 y3="1.429952"
                                 z3="-0.814121">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.433119"
                                 y3="0.811339"
                                 z3="-0.334511">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.306265"
                                 y3="-1.440794"
                                 z3="0.614313">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.199095"
                                 y3="3.350616"
                                 z3="1.067426">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.704891"
                                 y3="2.685716"
                                 z3="-0.737508">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.279024"
                                 y3="3.651229"
                                 z3="0.20545">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="2.703358"
                                 y3="-2.676235"
                                 z3="-0.342144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.542762"
                                 y3="1.757428"
                                 z3="-0.784382">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.302339"
                                 y3="-2.222489"
                                 z3="0.907053">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.288662"
                                 y3="1.874173"
                                 z3="1.648282">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.411233"
                                 y3="0.679272"
                                 z3="-1.528878">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.021858"
                                 y3="1.665604"
                                 z3="-0.69205">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.799159"
                                 y3="-2.335107"
                                 z3="1.016966">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.864024"
                                 y3="4.08712"
                                 z3="1.806969">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.541059"
                                 y3="2.910347"
                                 z3="-1.409978">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.782646"
                                 y3="4.622939"
                                 z3="0.26797">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-5.968982"
                                 y3="-1.223877"
                                 z3="0.577737">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-6.0602"
                                 y3="0.385577"
                                 z3="-0.088102">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="4.505911"
                                 y3="-3.700326"
                                 z3="-0.690741">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="4.63369"
                                 y3="-2.104295"
                                 z3="0.027132">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="0.88552"
                                 y3="-3.479694"
                                 z3="-0.668244">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="2.162809"
                                 y3="-4.706062"
                                 z3="-0.522375">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a30" order="S"/>
                           <bond atomRefs2="a2 a29" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a4 a32" order="S"/>
                           <bond atomRefs2="a4 a31" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a33" order="S"/>
                           <bond atomRefs2="a5 a34" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a27" order="S"/>
                           <bond atomRefs2="a18 a28" order="S"/>
                        </bondArray>
                        <formula concise="C14H15N5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">238.18329999999986</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H15N5/c15-12-8-6-11(7-9-12)13(18-19-14(16)17)10-4-2-1-3-5-10/h1-9H,15-17H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,16,17,12,13,9,10,14,15,8,6,11,7,19,2,4,5,1,3/E:(2,3)(4,5)(6,7)(8,9)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.2,19.2/rA:34N2NN2NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s1;;;;s1s6;s7;s6;s6;s2;s8;s8;s9s11;s10s11;s12;s13;s16s17;s3s4s5;s9;s10;s12;s13;s14;s15;s16;s17;s18;s2;s2;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="595">0.000000 6.435329 0.000000 1.416170 7.839433 0.000000 3.556789 9.895566 2.337580 0.000000 2.614612 8.141525 2.406880 2.378396 0.000000 2.388439 4.275471 3.697234 5.939071 4.738648 0.000000 1.332400 5.764083 2.352346 4.676811 3.941166 1.489051 0.000000 2.516075 6.642611 2.856997 5.089429 4.991095 2.576811 1.499245 0.000000 3.662014 3.738030 4.869539 7.168983 6.041452 1.424014 2.546731 3.037742 0.000000 2.846926 3.736126 4.233675 6.213301 4.618812 1.425014 2.534510 3.843831 2.432252 0.000000 5.072056 1.396651 6.467131 8.569291 6.923719 2.878829 4.367457 5.278308 2.459140 2.458515 0.000000 3.678413 6.581793 4.077057 6.240617 6.207645 3.069565 2.528359 1.423314 3.165284 4.278429 5.313791 0.000000 3.137487 7.847803 2.930042 4.815266 5.175402 3.788201 2.555080 1.422416 4.156056 5.053209 6.490907 2.442752 0.000000 4.820171 2.454835 6.124634 8.372410 7.000723 2.471436 3.840941 4.428850 1.406521 2.815053 1.424569 4.385282 5.554559 0.000000 4.229299 2.455436 5.627635 7.563794 5.809831 2.470851 3.831067 5.017080 2.815771 1.403832 1.426921 5.246845 6.256432 2.447133 0.000000 4.903435 7.717995 5.036652 7.006672 7.326805 4.440203 3.832766 2.467925 4.325533 5.680376 6.522337 1.411941 2.825015 5.465415 6.592510 0.000000 4.511841 8.813105 4.167370 5.782243 6.478812 4.957947 3.846907 2.462487 5.084840 6.280507 7.503668 2.817412 1.411022 6.430464 7.415491 2.442806 0.000000 5.247758 8.765121 5.081289 6.814496 7.450973 5.231128 4.354083 2.855050 5.165085 6.552228 7.526943 2.448874 2.453359 6.401961 7.569103 1.414078 1.415185 0.000000 2.263701 8.527894 1.345108 1.387235 1.381393 4.646280 3.493132 4.190620 5.908408 4.870917 7.210766 5.405010 4.182074 7.058299 6.209404 6.369665 5.376508 6.365274 0.000000 4.003085 4.613417 5.000522 7.318367 6.475336 2.180905 2.765108 2.718763 1.095217 3.429776 3.443684 2.755359 3.623722 2.161231 3.910871 3.672223 4.348157 4.378618 6.154874 0.000000 2.542241 4.622942 3.811162 5.529150 3.852130 2.167996 2.723093 4.133885 3.420912 1.094711 3.451087 4.703355 5.258188 3.909708 2.170821 6.110842 6.546216 6.915126 4.220425 4.331108 0.000000 3.895051 5.855756 4.540925 6.735461 6.441352 2.798616 2.724126 2.178915 2.858828 3.793396 4.652066 1.095644 3.435876 3.866354 4.600438 2.175017 3.913049 3.439870 5.798292 2.739389 4.284811 0.000000 2.931694 8.169720 2.511702 4.162240 4.536586 4.070936 2.764431 2.173763 4.588933 5.216407 6.806114 3.431954 1.092509 5.966607 6.463570 3.917416 2.176768 3.443530 3.571149 4.165426 5.305148 4.337230 0.000000 5.776794 2.696094 7.026139 9.304213 8.000998 3.459680 4.716894 5.073576 2.171674 3.912368 2.185997 4.884301 6.093650 1.097368 3.445050 5.761369 6.803811 6.667033 8.012648 2.482514 5.007013 4.411055 6.561844 0.000000 4.889295 2.693572 6.247471 7.983110 6.080830 3.460621 4.705126 5.969574 3.913357 2.171387 2.186735 6.210960 7.206161 3.443922 1.097666 7.570504 8.401756 8.569661 6.651787 5.008495 2.501774 5.517263 7.357769 4.356147 0.000000 5.813162 7.940377 6.009579 7.959362 8.265816 5.104725 4.702810 3.456625 4.853723 6.253965 6.853041 2.175234 3.921151 5.812238 7.026491 1.096191 3.439053 2.181075 7.331085 4.234995 6.731578 2.500200 5.013498 5.998390 7.975862 0.000000 5.222482 9.760429 4.682671 5.963515 6.896645 5.893737 4.725997 3.451562 6.022495 7.205624 8.453677 3.913687 2.173105 7.362175 8.361580 3.437465 1.096290 2.179735 5.749079 5.250317 7.427863 5.009329 2.503665 7.698215 9.342572 4.347420 0.000000 6.325509 9.681194 6.076751 7.658077 8.461305 6.297352 5.450320 3.951299 6.141053 7.621013 8.488223 3.443623 3.446687 7.316216 8.600212 2.183018 2.184002 1.096250 7.325057 5.294124 7.997213 4.346712 4.349611 7.481226 9.607058 2.517286 2.514691 0.000000 6.862598 1.015582 8.272345 10.207071 8.330779 4.873961 6.342078 7.343415 4.560786 4.066970 2.106144 7.326701 8.575615 3.377114 2.671788 8.517459 9.604731 9.588267 8.841098 5.507719 4.783642 6.558202 8.848040 3.708470 2.477072 8.741148 10.558584 10.529587 0.000000 7.136877 1.015624 8.522089 10.649755 8.963051 4.875312 6.347523 7.068879 4.070559 4.559957 2.106242 6.909460 8.225151 2.672741 3.378339 7.926163 9.085108 8.960654 9.286505 4.772214 5.516302 6.208188 8.598097 2.481544 3.706157 8.076979 10.015288 9.812133 1.744134 0.000000 4.357757 10.571785 3.241258 1.016728 2.629221 6.742702 5.542554 6.022597 7.975342 6.931225 9.277755 7.218805 5.682261 9.138393 8.236428 7.983857 6.635314 7.733534 2.102256 8.147533 6.202638 7.715828 4.926564 10.075517 8.588031 8.952442 6.719318 8.553684 10.838137 11.344623 0.000000 3.852440 10.273243 2.469294 1.018270 3.275891 6.152479 4.770881 4.880896 7.304003 6.600007 8.911099 5.940316 4.448774 8.585168 7.989237 6.529526 5.220071 6.221118 2.046866 7.329394 6.002056 6.533444 3.886995 9.468256 8.493879 7.464035 5.329706 6.981407 10.653401 10.980529 1.754703 0.000000 2.156502 7.141923 2.536076 3.260811 1.025353 3.943540 3.399786 4.654103 5.236653 3.701034 5.949443 5.828399 5.051679 6.097129 4.834576 7.054361 6.428623 7.318146 2.014056 5.773863 2.974702 5.950537 4.512814 7.110346 5.108447 7.961395 6.959503 8.374261 7.322935 7.969938 3.627177 4.052659 0.000000 3.588000 8.818253 3.311035 2.632874 1.016099 5.644740 4.916641 5.973205 6.970535 5.364568 7.664166 7.155346 6.143708 7.860752 6.470302 8.268390 7.414750 8.389729 2.108287 7.454972 4.496515 7.349895 5.484212 8.881274 6.598186 9.188729 7.790834 9.382915 8.914140 9.681490 2.555382 3.629931 1.776717 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C14H15N5</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="N"
                                 id="a1"
                                 x3="0.898171"
                                 y3="-1.251605"
                                 z3="-0.001911">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-5.504123"
                                 y3="-0.611064"
                                 z3="-0.119373">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="2.310267"
                                 y3="-1.200287"
                                 z3="0.092358">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="4.185125"
                                 y3="-2.588256"
                                 z3="0.243131">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="2.079738"
                                 y3="-3.568571"
                                 z3="-0.269799">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.249218"
                                 y3="-0.206022"
                                 z3="-0.012692">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.235706"
                                 y3="-0.095566"
                                 z3="-0.004152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.866763"
                                 y3="1.264174"
                                 z3="0.020539">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.07573"
                                 y3="0.805852"
                                 z3="-0.579088">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.899156"
                                 y3="-1.358608"
                                 z3="0.516259">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-4.114023"
                                 y3="-0.479499"
                                 z3="-0.088577">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.327684"
                                 y3="2.278304"
                                 z3="0.861227">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.002604"
                                 y3="1.581566"
                                 z3="-0.774695">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.475658"
                                 y3="0.676839"
                                 z3="-0.622215">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.29573"
                                 y3="-1.497814"
                                 z3="0.485474">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="0.903561"
                                 y3="3.566609"
                                 z3="0.908286">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.56637"
                                 y3="2.874656"
                                 z3="-0.742038">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.023978"
                                 y3="3.872922"
                                 z3="0.101778">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="2.823879"
                                 y3="-2.441361"
                                 z3="0.019856">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.611613"
                                 y3="1.700006"
                                 z3="-1.00872">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.278501"
                                 y3="-2.141091"
                                 z3="0.964477">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.540326"
                                 y3="2.046997"
                                 z3="1.488517">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.437071"
                                 y3="0.807434"
                                 z3="-1.411511">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.082571"
                                 y3="1.470449"
                                 z3="-1.076147">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.76724"
                                 y3="-2.391252"
                                 z3="0.914794">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.478215"
                                 y3="4.328816"
                                 z3="1.571426">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.43468"
                                 y3="3.103403"
                                 z3="-1.370978">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.469212"
                                 y3="4.874263"
                                 z3="0.130888">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-5.957014"
                                 y3="-1.438835"
                                 z3="0.256248">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-6.08702"
                                 y3="0.116008"
                                 z3="-0.523216">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="4.698747"
                                 y3="-3.37942"
                                 z3="-0.136325">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="4.689967"
                                 y3="-1.735459"
                                 z3="0.477108">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="1.079185"
                                 y3="-3.368564"
                                 z3="-0.370993">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="2.40679"
                                 y3="-4.50658"
                                 z3="-0.056181">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a30" order="S"/>
                           <bond atomRefs2="a2 a29" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a4 a32" order="S"/>
                           <bond atomRefs2="a4 a31" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a33" order="S"/>
                           <bond atomRefs2="a5 a34" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a27" order="S"/>
                           <bond atomRefs2="a18 a28" order="S"/>
                        </bondArray>
                        <formula concise="C14H15N5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">238.18329999999986</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H15N5/c15-12-8-6-11(7-9-12)13(18-19-14(16)17)10-4-2-1-3-5-10/h1-9H,15-17H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,16,17,12,13,9,10,14,15,8,6,11,7,19,2,4,5,1,3/E:(2,3)(4,5)(6,7)(8,9)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.2,19.2/rA:34N2NN2NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s1;;;;s1s6;s7;s6;s6;s2;s8;s8;s9s11;s10s11;s12;s13;s16s17;s3s4s5;s9;s10;s12;s13;s14;s15;s16;s17;s18;s2;s2;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4266610 0.2593706 0.1680729</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 10440 NPrTT= 53745 LenC2= 9158 LenP2D= 29630.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 220 RedAO= T EigKep= 5.40D-04 NBF= 220</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 212 212 212 212 212 MxSgAt= 34 MxSgA2= 34.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-814.867002920054</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-814.975267238079</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.108264318024</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-815.119727728625</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.144460490546</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-815.118985460397</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000742268228</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-815.158638691560</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.039653231163</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-815.160672247306</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002033555746</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-815.160960625304</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000288377998</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-815.160977782601</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000017157296</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-815.160983238866</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005456265</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-815.160911484142</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000071754724</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-815.160910984751</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000499392</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-815.160911787906</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000803156</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-815.160911895350</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000107444</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-815.160911918771</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000023421</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-815.160911919317</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000545</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-815.160911919430</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000113</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-815.160911919457</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000027</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-815.160911919</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.110886415481e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.490940862632e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.568603336193e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=301063847.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      166822 IEndB=      166822 NGot=   939524096 MDV=   643857070</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   643857070 LenY=   643808229</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  24310 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    34.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     35 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=1111111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 939523532 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Keep J ints in memory in canonical form, NReq=300907109.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 1 NMatS0= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">102 vectors produced by pass 0 Test12= 1.03D-14 1.00D-09 XBig12= 1.03D+03 2.33D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 102 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">102 vectors produced by pass 1 Test12= 1.03D-14 1.00D-09 XBig12= 1.89D+02 2.20D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">102 vectors produced by pass 2 Test12= 1.03D-14 1.00D-09 XBig12= 6.47D-01 6.86D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">102 vectors produced by pass 3 Test12= 1.03D-14 1.00D-09 XBig12= 4.95D-04 2.86D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">77 vectors produced by pass 4 Test12= 1.03D-14 1.00D-09 XBig12= 5.81D-08 1.99D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">8 vectors produced by pass 5 Test12= 1.03D-14 1.00D-09 XBig12= 4.92D-12 1.64D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.03D-14 1.00D-09 XBig12= 1.38D-15 2.73D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.13D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 496 with 105 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 223.23 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">315.732 -19.839 250.404 -9.118 -4.527 103.542</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">616.100 -81.387 499.587 -29.816 -13.742 187.283</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">PT2447.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sun Feb  4 03:16:17 2018</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="67">-14.01190 -14.00468 -14.00363 -13.99285 -13.97458 -9.99393 -9.94232 -9.91798 -9.89817 -9.89236 -9.89085 -9.89001 -9.88971 -9.88939 -9.88935 -9.88893 -9.88852 -9.88757 -9.88590 -0.90764 -0.84662 -0.83409 -0.79791 -0.76503 -0.75111 -0.72313 -0.66695 -0.65811 -0.65683 -0.64873 -0.57524 -0.54900 -0.53806 -0.53080 -0.52495 -0.50659 -0.49112 -0.47348 -0.46487 -0.46136 -0.44493 -0.42272 -0.40685 -0.40159 -0.38549 -0.37753 -0.36872 -0.36660 -0.36017 -0.35748 -0.35268 -0.33083 -0.31984 -0.31138 -0.29820 -0.29318 -0.28422 -0.28056 -0.27036 -0.25650 -0.22201 -0.21454 -0.21217 -0.20752 -0.18072 -0.15868 -0.14524</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="153">-0.05477 -0.02594 -0.01826 -0.01412 0.02230 0.04926 0.05367 0.06185 0.08679 0.10706 0.10950 0.11141 0.11477 0.11777 0.12805 0.13991 0.14506 0.15308 0.16421 0.16910 0.16999 0.17536 0.17770 0.18420 0.19039 0.19982 0.21402 0.22278 0.23223 0.23626 0.23789 0.26062 0.27097 0.28101 0.29253 0.29425 0.29709 0.30214 0.30974 0.31272 0.31666 0.32294 0.33076 0.34250 0.35202 0.36048 0.36556 0.36942 0.37680 0.37997 0.38332 0.38570 0.39602 0.40233 0.40574 0.40981 0.41406 0.41720 0.42152 0.42673 0.43743 0.44754 0.45038 0.45177 0.45561 0.46210 0.46566 0.46782 0.47830 0.48026 0.49141 0.49284 0.50138 0.52279 0.53515 0.54182 0.54804 0.55375 0.56435 0.58747 0.60212 0.62624 0.63368 0.64226 0.65342 0.66338 0.67697 0.68574 0.68798 0.69168 0.71831 0.72874 0.73951 0.74509 0.76222 0.78229 0.79865 0.81501 0.81968 0.88215 0.90177 0.90458 0.91601 0.92251 0.93267 0.94900 0.95809 0.96848 0.97750 0.98684 1.00008 1.00899 1.04830 1.06402 1.07439 1.09643 1.10235 1.13073 1.15050 1.16431 1.17756 1.20218 1.21947 1.24037 1.26922 1.30042 1.35384 1.39496 1.41102 1.42582 1.44425 1.49230 1.50294 1.56121 22.29085 22.38160 22.42826 22.55070 22.57355 22.59139 22.59689 22.63945 22.67599 22.69979 22.73010 22.73806 22.79499 22.80292 31.43347 31.48439 31.49699 31.54095 31.58777</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="34">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="34">N N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="34">-0.173957 -0.694062 -0.157440 -0.624367 -0.623958 0.337488 -0.046204 0.321958 -0.364744 -0.394824 0.491495 -0.389525 -0.345747 -0.429800 -0.421116 -0.237303 -0.253283 -0.244649 0.246515 0.251565 0.248069 0.257863 0.257665 0.214045 0.211057 0.221842 0.219867 0.223146 0.302930 0.303521 0.304085 0.331467 0.357480 0.298922</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="19">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="19">N N N N N C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="19">-0.173957 -0.087611 -0.157440 0.011185 0.032444 0.337488 -0.046204 0.321958 -0.113179 -0.146755 0.491495 -0.131662 -0.088082 -0.215756 -0.210058 -0.015461 -0.033415 -0.021503 0.246515</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-2.86961259e-01 -1.22213272e+00 -1.22261783e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.15732104e+02 -1.98391638e+01 2.50403937e+02 -9.11815008e+00 -4.52714443e+00 1.03541570e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
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                        id="a2"
                        x3="-5.494863"
                        y3="-0.397675"
                        z3="0.225589"/>
                  <atom elementType="N"
                        id="a3"
                        x3="2.268733"
                        y3="-1.417375"
                        z3="-0.153228"/>
                  <atom elementType="N"
                        id="a4"
                        x3="4.065638"
                        y3="-2.910758"
                        z3="-0.22547"/>
                  <atom elementType="N"
                        id="a5"
                        x3="1.87728"
                        y3="-3.739437"
                        z3="-0.651085"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.226007"
                        y3="-0.229193"
                        z3="0.057846"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.260073"
                        y3="-0.199205"
                        z3="-0.031258"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.969321"
                        y3="1.119902"
                        z3="0.037002"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.028312"
                        y3="0.861985"
                        z3="-0.381986"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.905031"
                        y3="-1.378967"
                        z3="0.55545"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-4.100521"
                        y3="-0.343114"
                        z3="0.166698"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.547467"
                        y3="2.101257"
                        z3="0.977642"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.06601"
                        y3="1.429952"
                        z3="-0.814121"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.433119"
                        y3="0.811339"
                        z3="-0.334511"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.306265"
                        y3="-1.440794"
                        z3="0.614313"/>
                  <atom elementType="C"
                        id="a16"
                        x3="1.199095"
                        y3="3.350616"
                        z3="1.067426"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.704891"
                        y3="2.685716"
                        z3="-0.737508"/>
                  <atom elementType="C"
                        id="a18"
                        x3="2.279024"
                        y3="3.651229"
                        z3="0.20545"/>
                  <atom elementType="C"
                        id="a19"
                        x3="2.703358"
                        y3="-2.676235"
                        z3="-0.342144"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.542762"
                        y3="1.757428"
                        z3="-0.784382"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.302339"
                        y3="-2.222489"
                        z3="0.907053"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.288662"
                        y3="1.874173"
                        z3="1.648282"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.411233"
                        y3="0.679272"
                        z3="-1.528878"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-4.021858"
                        y3="1.665604"
                        z3="-0.69205"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.799159"
                        y3="-2.335107"
                        z3="1.016966"/>
                  <atom elementType="H"
                        id="a26"
                        x3="0.864024"
                        y3="4.08712"
                        z3="1.806969"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.541059"
                        y3="2.910347"
                        z3="-1.409978"/>
                  <atom elementType="H"
                        id="a28"
                        x3="2.782646"
                        y3="4.622939"
                        z3="0.26797"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-5.968982"
                        y3="-1.223877"
                        z3="0.577737"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-6.0602"
                        y3="0.385577"
                        z3="-0.088102"/>
                  <atom elementType="H"
                        id="a31"
                        x3="4.505911"
                        y3="-3.700326"
                        z3="-0.690741"/>
                  <atom elementType="H"
                        id="a32"
                        x3="4.63369"
                        y3="-2.104295"
                        z3="0.027132"/>
                  <atom elementType="H"
                        id="a33"
                        x3="0.88552"
                        y3="-3.479694"
                        z3="-0.668244"/>
                  <atom elementType="H"
                        id="a34"
                        x3="2.162809"
                        y3="-4.706062"
                        z3="-0.522375"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a30" order="S"/>
                  <bond atomRefs2="a2 a29" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a4 a32" order="S"/>
                  <bond atomRefs2="a4 a31" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a5 a33" order="S"/>
                  <bond atomRefs2="a5 a34" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a15 a25" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a26" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a27" order="S"/>
                  <bond atomRefs2="a18 a28" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">238.18329999999986</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C14H15N5/c15-12-8-6-11(7-9-12)13(18-19-14(16)17)10-4-2-1-3-5-10/h1-9H,15-17H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,16,17,12,13,9,10,14,15,8,6,11,7,19,2,4,5,1,3/E:(2,3)(4,5)(6,7)(8,9)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.2,19.2/rA:34N2NN2NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s1;;;;s1s6;s7;s6;s6;s2;s8;s8;s9s11;s10s11;s12;s13;s16s17;s3s4s5;s9;s10;s12;s13;s14;s15;s16;s17;s18;s2;s2;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
